Index: .gitignore
===================================================================
--- .gitignore (revision df332d87dd5b8641d097f3a752984517749eda21)
+++ .gitignore (revision 5dd7499bd50d00b6f42a8bead02ef73dc39a3bd4)
@@ -41,8 +41,11 @@
/docs/sphinx-docs/build
+/docs/sphinx-docs/source-temp
/docs/sphinx-docs/source/dev/api
/docs/sphinx-docs/source/user/guiframe
/docs/sphinx-docs/source/user/models
/docs/sphinx-docs/source/user/perspectives
+/docs/sphinx-docs/source/user/sasgui
+
# test outputs
Index: .travis.yml
===================================================================
--- .travis.yml (revision 58918dead841ea3835871dd227fc166cb1dd7b61)
+++ .travis.yml (revision ed8f27e726252e8ed527ff9e4180eac97d44c6cf)
@@ -12,5 +12,5 @@
system_site_packages: true
before_install:
- - 'if [ $TRAVIS_PYTHON_VERSION == "2.7" ]; then sudo apt-get update;sudo apt-get install python-numpy python-scipy python-matplotlib libhdf5-serial-dev python-h5py fglrx opencl-headers python-pyopencl; fi'
+ - 'if [ $TRAVIS_PYTHON_VERSION == "2.7" ]; then sudo apt-get update;sudo apt-get install python-matplotlib libhdf5-serial-dev python-h5py fglrx opencl-headers python-pyopencl gfortran libblas-dev liblapack-dev libatlas-dev; fi'
install:
Index: LICENSE.TXT
===================================================================
--- LICENSE.TXT (revision 7c05b63b782997e4f04fe015fe6ec523b26bdb7c)
+++ LICENSE.TXT (revision 7c05b63b782997e4f04fe015fe6ec523b26bdb7c)
@@ -0,0 +1,12 @@
+Copyright (c) 2009-2016, SasView Developers
+All rights reserved.
+
+Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met:
+
+1. Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer.
+
+2. Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution.
+
+3. Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission.
+
+THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
Index: build_tools/requirements.txt
===================================================================
--- build_tools/requirements.txt (revision 785cc657fbffdd03a21fc38a81f1f01753638331)
+++ build_tools/requirements.txt (revision 0ff9e1f6e0dd3266c8ea98a2236b8e61486f399e)
@@ -7,9 +7,9 @@
reportlab==2.5
lxml==2.3
-PIL==1.1.7
+#PIL==1.1.7
periodictable==1.3.0
bumps==0.7.5.9
-# numpy==1.6.1
-# scipy==0.10.1
+numpy>=1.7.1
+scipy>=0.18.0
# wx==2.8.12.1
# matplotlib==1.1.0
Index: docs/sphinx-docs/build_sphinx.py
===================================================================
--- docs/sphinx-docs/build_sphinx.py (revision 8096b4468bcb6bd95abe40059a38d5bd17d057a8)
+++ docs/sphinx-docs/build_sphinx.py (revision 5dd7499bd50d00b6f42a8bead02ef73dc39a3bd4)
@@ -30,4 +30,5 @@
SASVIEW_DOCS = os.path.join(SASVIEW_BUILD, "doc")
SASVIEW_TEST = os.path.join(SASVIEW_SRC, "..", "sasview", "test", "media")
+SASVIEW_TOC_SOURCE = os.path.join(CURRENT_SCRIPT_DIR, "source")
# Need to slurp in the new sasmodels model definitions to replace the old model_functions.rst
@@ -35,4 +36,5 @@
#/sasview-local-trunk/docs/sphinx-docs/build_sphinx.py
SASMODELS_SOURCE_PROLOG = os.path.join(CURRENT_SCRIPT_DIR, "..", "..", "..", "sasmodels", "doc")
+SASMODELS_SOURCE_SESANS = os.path.join(CURRENT_SCRIPT_DIR, "..", "..", "..", "sasmodels", "doc", "ref", "sesans")
SASMODELS_SOURCE_MAGNETISM = os.path.join(CURRENT_SCRIPT_DIR, "..", "..", "..", "sasmodels", "doc", "ref", "magnetism")
SASMODELS_SOURCE_MAGIMG = os.path.join(CURRENT_SCRIPT_DIR, "..", "..", "..", "sasmodels", "doc", "ref", "magnetism", "mag_img")
@@ -41,10 +43,12 @@
SASMODELS_SOURCE_IMG = os.path.join(CURRENT_SCRIPT_DIR, "..", "..", "..", "sasmodels", "doc", "model", "img")
SASMODELS_SOURCE_AUTOIMG = os.path.join(CURRENT_SCRIPT_DIR, "..", "..", "..", "sasmodels", "doc", "_build", "html","_images")
-SASMODELS_DEST_PROLOG = os.path.join(CURRENT_SCRIPT_DIR, "source")
-SASMODELS_DEST_REF_MODELS = os.path.join(CURRENT_SCRIPT_DIR, "source", "user")
-SASMODELS_DEST_MODELS = os.path.join(CURRENT_SCRIPT_DIR, "source", "user", "models")
-SASMODELS_DEST_IMG = os.path.join(CURRENT_SCRIPT_DIR, "source", "user", "model-imgs", "new-models")
-SASMODELS_DEST_MAGIMG = os.path.join(CURRENT_SCRIPT_DIR, "source", "user", "mag_img")
-SASMODELS_DEST_BUILDIMG = os.path.join(CURRENT_SCRIPT_DIR, "source", "user", "models", "img")
+## Don't do assemble-in-place
+## Assemble the docs in a temporary folder
+SASMODELS_DEST_PROLOG = os.path.join(CURRENT_SCRIPT_DIR, "source-temp")
+SASMODELS_DEST_REF_MODELS = os.path.join(SASMODELS_DEST_PROLOG, "user")
+SASMODELS_DEST_MODELS = os.path.join(SASMODELS_DEST_PROLOG, "user", "models")
+SASMODELS_DEST_IMG = os.path.join(SASMODELS_DEST_PROLOG, "user", "model-imgs", "new-models")
+SASMODELS_DEST_MAGIMG = os.path.join(SASMODELS_DEST_PROLOG, "user", "mag_img")
+SASMODELS_DEST_BUILDIMG = os.path.join(SASMODELS_DEST_PROLOG, "user", "models", "img")
#if os.path.exists(SASMODELS_SOURCE_PROLOG):
@@ -65,5 +69,5 @@
SPHINX_BUILD = os.path.join(CURRENT_SCRIPT_DIR, "build")
-SPHINX_SOURCE = os.path.join(CURRENT_SCRIPT_DIR, "source")
+SPHINX_SOURCE = os.path.join(CURRENT_SCRIPT_DIR, "source-temp")
SPHINX_SOURCE_API = os.path.join(SPHINX_SOURCE, "dev", "api")
SPHINX_SOURCE_GUIFRAME = os.path.join(SPHINX_SOURCE, "user", "sasgui", "guiframe")
@@ -71,4 +75,5 @@
SPHINX_SOURCE_PERSPECTIVES = os.path.join(SPHINX_SOURCE, "user", "sasgui", "perspectives")
SPHINX_SOURCE_TEST = os.path.join(SPHINX_SOURCE, "test")
+SPHINX_SOURCE_USER = os.path.join(SPHINX_SOURCE, "user")
BUMPS_DOCS = os.path.join(CURRENT_SCRIPT_DIR, "..", "..", "..",
@@ -102,9 +107,18 @@
_remove_dir(SASVIEW_DOCS)
_remove_dir(SPHINX_BUILD)
- _remove_dir(SPHINX_SOURCE_GUIFRAME)
- _remove_dir(SPHINX_SOURCE_MODELS)
- _remove_dir(SPHINX_SOURCE_PERSPECTIVES)
- _remove_dir(SPHINX_SOURCE_TEST)
-
+ _remove_dir(SPHINX_SOURCE)
+ #_remove_dir(SPHINX_SOURCE_GUIFRAME)
+ #_remove_dir(SPHINX_SOURCE_MODELS)
+ #_remove_dir(SPHINX_SOURCE_PERSPECTIVES)
+ #_remove_dir(SPHINX_SOURCE_TEST)
+
+def setup_source_temp():
+ """
+ Copy the source toctrees to new folder for assembling the sphinx-docs
+ """
+ print "=== Copying Source toctrees ==="
+ if os.path.exists(SASVIEW_TOC_SOURCE):
+ print "Found docs folder at ", SASVIEW_TOC_SOURCE
+ shutil.copytree(SASVIEW_TOC_SOURCE, SPHINX_SOURCE)
def retrieve_user_docs():
@@ -190,4 +204,15 @@
shutil.copy(fromhere,tohere)
+ if os.path.exists(SASMODELS_SOURCE_SESANS):
+ print "Found docs folder SASMODELS_SOURCE_SESANS at ", SASMODELS_SOURCE_SESANS
+ if os.path.exists(SPHINX_SOURCE_USER):
+ print "Found docs folder SPHINX_SOURCE_USER at ", SPHINX_SOURCE_USER
+ print "Copying sasmodels sesans files..."
+ for files in os.listdir(SASMODELS_SOURCE_SESANS):
+ if files.endswith(".rst"):
+ fromhere=os.path.join(SASMODELS_SOURCE_SESANS,files)
+ tohere=os.path.join(SPHINX_SOURCE_USER,files)
+ shutil.copy(fromhere,tohere)
+
if os.path.exists(SASMODELS_SOURCE_MAGNETISM):
print "Found docs folder SASMODELS_SOURCE_MAGNETISM at ", SASMODELS_SOURCE_MAGNETISM
@@ -323,4 +348,5 @@
def rebuild():
clean()
+ setup_source_temp()
retrieve_user_docs()
retrieve_bumps_docs()
Index: cs/sphinx-docs/source/test/testdata_help.rst
===================================================================
--- docs/sphinx-docs/source/test/testdata_help.rst (revision a32aa3e14373298a264100bc214787fdafb3773f)
+++ (revision )
@@ -1,100 +1,0 @@
-.. testdata_help.rst
-
-Test Data
-=========
-
-Test data sets are included as a convenience to our users. Look in the \test
-sub-folder in your SasView installation folder.
-
-The data sets are organized based on their data structure; 1D data, 2D data,
-SASVIEW saved states, and data in formats that are not yet implemented but
-which are in the works for future versions.
-
-1D data sets have at least two columns of data with Intensity (assumed
-absolute units) on the Y-axis and Q on the X-axis.
-
-2D data sets are data sets that give the deduced intensity for each detector
-pixel. Depending on the file extension, uncertainty and meta data may also be
-available.
-
-Saved states are projects and analyses saved by the SasView program. A single
-analysis file contains the data and parameters for a single fit (.fit), p(r)
-inversion (.pr), or invariant calculation (.inv). A project file (.svs) contains
-the results for every active analysis.
-
-Some of the available test data is described below.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-1D Test Data
-^^^^^^^^^^^^
-
-AOT_Microemulsion
- - Aerosol-OT surfactant stabilised oil-in-water microemulsion data at three
- contrasts: core (oil core), drop (oil core + surfactant layer), and shell
- (surfactant layer).
- - Suitable for testing simultaneous fitting.
-
-hSDS_D2O
- - h25-sodium dodecyl sulphate solutions at two concentrations: 0.5wt% (just
- above the cmc), 2wt% (well above the cmc), and 2wt% but with 0.2mM NaCl
- electrolyte.
- - Suitable for testing charged S(Q) models.
-
-P123_D2O
- - Lyotropic liquid crystalline solutions of non-ionic ABA block copolymer
- Pluronic P123 in water at three concentrations: 10wt%, 30wt%, and 40wt%.
- - Suitable for testing paracrystal models.
-
-ISIS_Polymer_Blend_TK49
- - Monodisperse (Mw/Mn~1.02) 49wt% d8-polystyrene : 51wt% h8-polystyrene
- polymer blend.
- - Suitable for testing Poly_GaussCoil and RPA10 models.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-2D Test Data
-^^^^^^^^^^^^
-
-P123_D2O
- - Lyotropic liquid crystalline solutions of non-ionic ABA block copolymer
- Pluronic P123 in water at three concentrations: 10wt%, 30wt%, and 40wt%.
- - Suitable for testing paracrystal models.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Saved State Test Data
-^^^^^^^^^^^^^^^^^^^^^
-
-_phi_weights.txt
-
-_radius_dist.txt
-
-_THETA_weights.txt
-
-fitstate.fitv
-
-newone.svs
-
-prstate.prv
-
-sld_file.sld
-
-test.inv
-
-test002.inv
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Other Test Data
-^^^^^^^^^^^^^^^
-
-1000A_sphere_sm.xml
-
-diamond.pdb
-
-dna.pdb
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-.. note:: This help document was last changed by Steve King, 26Jun2015
Index: cs/sphinx-docs/source/user/gpu_computations.rst
===================================================================
--- docs/sphinx-docs/source/user/gpu_computations.rst (revision 6e0c7b2ea537e60b8568342795a7bdb68be60ac2)
+++ (revision )
@@ -1,56 +1,0 @@
-.. _models-complitation:
-
-****************
-GPU Computations
-****************
-SasView model evaluations can run on your graphics card (GPU) or they can run
-on the processor (CPU).
-
-To run on the GPU, your computer must have OpenCL drivers installed.
-For information about OpenCL installation see the
-:ref:`opencl-installation` documentation
-
-Where the model is evaluated is a little bit complicated.
-If the model has the line *single=False* then it requires double precision.
-If the GPU is single precision only, then it will try running via OpenCL
-on the CPU. If the OpenCL driver is not available for the CPU then
-it will run as a normal program on the CPU.
-For models with a large number of parameters or with a lot of code,
-the GPU may be too small to run the program effectively.
-In this case, you should try simplifying the model, maybe breaking it
-into several different models so that you don't need if statements in your code.
-If it is still too big, you can set *opencl=False* in the model file and
-the model will only run as a normal program on the CPU.
-This will not usually be necessary.
-
-If you have multiple GPU devices you can tell SasView which device to use.
-By default, SasView looks for one GPU and one CPU device
-from available OpenCL platforms.
-
-It prefers AMD or NVIDIA drivers for GPU, and prefers Intel or
-Apple drivers for CPU.
-Both GPU and CPU are included on the assumption that CPU is always available
-and supports double precision.
-
-The device order is important: GPU is checked before CPU on the assumption that
-it will be faster. By examining ~/sasview.log you can see which device SasView
-chose to run the model.
-If you don't want to use OpenCL, you can set *SAS_OPENCL=None*
-in the environment, and it will only use normal programs.
-If you want to use one of the other devices, you can run the following
-from the python console in SasView::
-
- import pyopencl as cl
- cl.create_some_context()
-
-This will provide a menu of different OpenCL drivers available.
-When one is selected, it will say "set PYOPENCL_CTX=..."
-Use that value as the value of *SAS_OPENCL*.
-
-For models run as normal programs, you may need to specify a compiler.
-This is done using the SAS_COMPILER environment variable.
-Set it to *tinycc* for the tinycc compiler, *msvc* for the
-Microsoft Visual C compiler, or *mingw* for the MinGW compiler.
-TinyCC is provided with SasView so that is the default.
-If you want one of the other compilers, be sure to have it available
-on the path so SasView can find it.
Index: cs/sphinx-docs/source/user/opencl_installation.rst
===================================================================
--- docs/sphinx-docs/source/user/opencl_installation.rst (revision 6673d2f5c2a167cfee20ecd93f1cb5b9ceed6ef2)
+++ (revision )
@@ -1,51 +1,0 @@
-.. _opencl-installation:
-
-*******************
-OpenCL Installation
-*******************
-
-1. Check if you have OpenCL already installed
-=============================================
-
-Windows
-=========
- The following instructions are based on
- http://web.engr.oregonstate.edu/~mjb/cs475/DoIHaveOpenCL.pdf
-
- * Go to: Start -> Control Panel -> Administrative Tools
- * Double Click on Computer Management
- * Click on Device Manager
- * Click open Display Adapters
- * Right-click on available adapter and select Properties
- * Click on Driver
- * Go to Driver Details
- * Scroll down and see if OpenCL is installed (look for OpenCL*.dll files)
-
-Mac OSX
-=========
- For OSXs higher than 10.6 OpenCL is shipped along with the system.
-
-
-2. Installation
-===============
-
-Windows
-=========
- Depending on the graphic card on your system, drivers
- can be obtained from different sources:
-
- * Nvidia: https://developer.nvidia.com/opencl
- * AMD: http://developer.amd.com/tools-and-sdks/opencl-zone/
-
-Mac OSX
-=========
- N/A
-
-
-.. note::
- Note that Intel provides an OpenCL drivers for Intel processors:
- https://software.intel.com/en-us/articles/opencl-drivers
- This can sometimes make use of special vector instructions across multiple
- processors, so it is worth installing if the GPU does not support double
- precision. You can install this driver alongside the GPU driver for NVIDIA
- or AMD.
Index: cs/sphinx-docs/source/user/sasgui/guiframe/data_explorer_help.rst
===================================================================
--- docs/sphinx-docs/source/user/sasgui/guiframe/data_explorer_help.rst (revision 49148bbc34832e06f4f05e8e4c4c32c0da92d133)
+++ (revision )
@@ -1,129 +1,0 @@
-.. data_explorer_help.rst
-
-.. This is a port of the original SasView html help file to ReSTructured text
-.. by S King, ISIS, during SasView CodeCamp-III in Feb 2015.
-
-.. _Loading_data:
-
-Loading Data
-============
-
-The data explorer
------------------
-
-*Data Explorer* is a panel that allows the user more interactions with data.
-Some functionalities provided by the *Data Explorer* are also available through
-the context menu of plot panels or other menus within the application.
-
-Under *View* in the menu bar, *Data Explorer* can be toggled between Show and
-Hide by clicking *Show/Hide Data Explorer*.
-
-*NOTE! When* Data Explorer *is hidden, all data loaded will be sent directly
-to the current active analysis perspective, if possible. When* Data Explorer *is
-shown, data go first to the* Data Explorer.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Loading data
-------------
-
-To load data, do one of the following:
-
-Select File -> Load Data File(s), and navigate to your data;
-
-Select File -> Load Data Folder, which will attempt to load all the data in the
-specified folder;
-
-Or, in the *Data Explorer* click the button *Load Data*, then select one or more
-(by holding down the Ctrl key) files to load into SasView.
-
-The name of each loaded file will be listed in the *Data Explorer*. Clicking the
-*+* symbol alongside will display any available metadata read from the file.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-The handy menu
---------------
-
-Right-clicking on a loaded dataset (or model calculation, what SasView calls a
-'theory') brings up a *Handy Menu* from which it is possible to access *Data Info*,
-*Save* the data/theory, or *Plot* the data/theory.
-
-.. image:: hand_menu.png
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Activating data
----------------
-
-To interact with data it must be activated. This is accomplished by checking
-the box next to the file name in the *Data Explorer*. A green tick will appear.
-
-Unchecking/unticking a box deactivates that data set.
-
-There is also a combo box labeled *Selection Options* from which you can
-activate or deactivate multiple data sets in one go.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Removing data
--------------
-
-*WARNING!* Remove Data *will stop any data operations currently using the
-selected data sets.*
-
-*Remove Data* removes all references to selected data from SasView.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Creating a new plot
--------------------
-
-Click on the *New Plot* button to create a new plot panel where the currently
-selected data will be plotted.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Appending plots to a graph
---------------------------
-
-This operation can currently only be performed on 1D data and plot panels
-containing 1D data.
-
-Click on the button *Append Plot To* to add selected data to a plot panel. Next
-to the button is a combo box containing the names of available plot panels.
-Selecting a name from this combo box will move that plot into focus.
-
-If a plot panel is not available, the combo box and button will be
-disabled.
-
-2D Data cannot be appended to any plot panels.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Freezing the theory
--------------------
-
-The *Freeze Theory* button generates data from the selected theory.
-
-*NOTE! This operation can only be performed when theory labels are selected in*
-*the Data panel.*
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Sending data to applications
-----------------------------
-
-Click on the *Send To* button to send the currently selected data to one of the
-perspectives (for *Fitting*, *P(r) Inversion*, or *Invariant* calculation).
-
-The *Single*/*Batch* mode radio buttons only apply to the *Fitting* perspective.
-
-*Batch mode* provides serial (batch) fitting with one model function, that is,
-fitting one data set followed by another. If several data sets need to be
-fitted at the same time, use *Simultaneous* fitting under the *Fitting*
-option on the menu bar.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-.. note:: This help document was last changed by Steve King, 01May2015
Index: cs/sphinx-docs/source/user/sasgui/guiframe/data_formats_help.rst
===================================================================
--- docs/sphinx-docs/source/user/sasgui/guiframe/data_formats_help.rst (revision 756f28841d840526d0f4c0fb0e04aa304386cdec)
+++ (revision )
@@ -1,83 +1,0 @@
-.. data_formats.rst
-
-.. This is a port of the original SasView html help file to ReSTructured text
-.. by S King, ISIS, during SasView CodeCamp-III in Feb 2015.
-.. WG Bouwman, DUT, added during CodeCamp-V in Oct 2016 the SESANS data format
-
-.. _Formats:
-
-Data Formats
-============
-
-SasView reads several different 1D (I(Q) vs Q), 2D SANS(I(Qx,Qy) vs (Qx,Qy))
-and SESANS (P(z) vs z)
-data files. But please note that SasView does not at present load data where
-the Q and I(Q) data are in separate files.
-
-1D Formats SANS
----------------
-
-SasView will read files with 2 to 4 columns of numbers in the following order:
-
- Q, I(Q), (dI(Q), dQ(Q))
-
-where dQ(Q) is the instrumental resolution in Q and assumed to have originated
-from pinhole geometry.
-
-Numbers can be separated by spaces or commas.
-
-SasView recognises the following file extensions:
-
-* .TXT
-* .ASC
-* .DAT
-* .XML (in canSAS format v1.0 and 1.1)
-
-If using CSV output from, for example, a spreadsheet, ensure that it is not
-using commas as delimiters for thousands.
-
-For a description of the CanSAS/SASXML format see:
-http://www.cansas.org/formats/canSAS1d/1.1/doc/
-
-For a description of the NIST 1D format see:
-http://danse.chem.utk.edu/trac/wiki/NCNROutput1D_IQ
-
-For a description of the ISIS 1D format see:
-http://www.isis.stfc.ac.uk/instruments/loq/software/colette-ascii-file-format-descriptions9808.pdf
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-2D Formats SANS
----------------
-
-SasView will only read files in the NIST 2D format with the extensions
-.ASC or .DAT
-
-Most of the header lines can be removed except the last line, and only the
-first three columns (Qx, Qy, and I(Qx,Qy)) are actually required.
-
-For a description of the NIST 2D format see:
-http://danse.chem.utk.edu/trac/wiki/NCNROutput1D_2DQxQy
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Format SESANS
----------------
-
-The current file extension is .ses or .sesans (not case sensitive).
-
-The file format is to have a list of name-value pairs as a header at the top of the file, detailing general experimental parameters necessary for fitting and analyzing data. This list should contain all information necessary for the file to be 'portable' between users.
-
-Following that is a 6 column list of instrument experimental variables:
-
-- Spin echo length (z, in Angstroms)
-- Spin echo length error (:math:`\Delta` z, in Angstroms) (experimental resolution)
-- neutron wavelength (:math:`\lambda`, in Angstroms) (essential for ToF instruments)
-- neutron wavelength error (:math:`\Delta \lambda`, in Angstroms)
-- Normalized polarization (:math:`P/P_0`, unitless)
-- Normalized polarization error (:math:`\Delta(P/P_0)`, unitless) (measurement error)
-
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-.. note:: This help document was last changed by Wim Bouwman, 05Oct2016
Index: cs/sphinx-docs/source/user/sasgui/guiframe/graph_help.rst
===================================================================
--- docs/sphinx-docs/source/user/sasgui/guiframe/graph_help.rst (revision 49148bbc34832e06f4f05e8e4c4c32c0da92d133)
+++ (revision )
@@ -1,361 +1,0 @@
-.. graph_help.rst
-
-.. This is a port of the original SasView html help file to ReSTructured text
-.. by S King, ISIS, during SasView CodeCamp-III in Feb 2015.
-
-
-Plotting Data/Models
-====================
-
-SasView generates three different types of graph window: one that displays *1D data*
-(ie, I(Q) vs Q), one that displays *1D residuals* (ie, the difference between the
-experimental data and the theory at the same Q values), and *2D color maps*.
-
-Graph window options
---------------------
-
-.. _Invoking_the_graph_menu:
-
-Invoking the graph menu
-^^^^^^^^^^^^^^^^^^^^^^^
-
-To invoke the *Graph Menu* simply right-click on a data/theory plot, or click
-the *Graph Menu* (bullet list) icon in the toolbar at the bottom of the plot.
-Then select a menu item.
-
-How to Hide-Show-Delete a graph
-^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
-
-To expand a plot window, click the *Maximise* (square) icon in the top-right
-corner.
-
-To shrink a plot window, click the *Restore down* (square-on-square) icon in
-the top-right corner.
-
-To hide a plot, click the *Minimise* (-) icon in the top-right corner of the
-plot window.
-
-To show a hidden plot, select the *Restore up* (square-on-square) icon on the
-minimised window.
-
-To delete a plot, click the *Close* (x) icon in the top-right corner of the
-plot window.
-
-*NOTE! If a residuals graph (when fitting data) is hidden, it will not show up
-after computation.*
-
-Dragging a plot
-^^^^^^^^^^^^^^^
-
-Select the *Pan* (crossed arrows) icon in the toolbar at the bottom of the plot
-to activate this option. Move the mouse pointer to the plot. It will change to
-a hand. Then left-click and drag the plot around. The axis values will adjust
-accordingly.
-
-To disable dragging mode, unselect the *crossed arrows* icon on the toolbar.
-
-Zooming In-Out on a plot
-^^^^^^^^^^^^^^^^^^^^^^^^
-
-Select the *Zoom* (magnifying glass) button in the toolbar at the bottom of
-the plot to activate this option. Move the mouse pointer to the plot. It will
-change to a cross-hair. Then left-click and drag the pointer around to generate
-a region of interest. Release the mouse button to generate the new view.
-
-To disable zoom mode, unselect the *Zoom* button on the toolbar.
-
-After zooming in on a a region, the *left arrow* or *right arrow* buttons on
-the toolbar will switch between recent views.
-
-*NOTE! If a wheel mouse is available scrolling the wheel will zoom in/out
-on the current plot (changing both axes). Alternatively, point at the numbers
-on one axis and scroll the wheel to zoom in/out on just that axis.*
-
-To return to the original view of the data, click the the *Reset* (home) icon
-in the toolbar at the bottom of the plot (see Resetting_the_graph_ for further details).
-
-Saving a plot image
-^^^^^^^^^^^^^^^^^^^
-
-To save the current plot as an image file, right click on the plot to bring up
-the *Graph Menu* (see Invoking_the_graph_menu_) and select *Save Image*.
-Alternatively, click on the *Save* (floppy disk) icon in the toolbar at the
-bottom of the plot.
-
-A dialog window will open. Select a folder, enter a filename, choose an output
-image type, and click *Save*.
-
-The currently supported image types are:
-
-* EPS (encapsulated postscript)
-* EMF (enhanced metafile)
-* JPG/JPEG (joint photographics experts group)
-* PDF (portable documant format)
-* PNG (portable network graphics)
-* PS (postscript)
-* RAW/RGBA (bitmap)
-* SVG/SVGA (scalable vector graphics)
-* TIF/TIFF (tagged iamge file)
-
-Printing a plot
-^^^^^^^^^^^^^^^
-
-To send the current plot to a printer, click on the *Print* (printer) icon in
-the toolbar at the bottom of the plot.
-
-.. _Resetting_the_graph:
-
-Resetting the graph
-^^^^^^^^^^^^^^^^^^^
-
-To reset the axis range of a graph to its initial values select *Reset Graph
-Range* on the *Graph Menu* (see Invoking_the_graph_menu_). Alternatively, use
-the *Reset* (home) icon in the toolbar at the bottom of the plot.
-
-Modifying the graph
-^^^^^^^^^^^^^^^^^^^
-
-From the *Graph Menu* (see Invoking_the_graph_menu_) it is also possible to
-make some custom modifications to plots, including:
-
-* changing the plot window title
-* changing the axis legend locations
-* changing the axis legend label text
-* changing the axis legend label units
-* changing the axis legend label font & font colour
-* adding/removing a text string
-* adding a grid overlay
-
-Changing scales
-^^^^^^^^^^^^^^^
-
-This menu option is only available with 1D data.
-
-From the *Graph Menu* (see Invoking_the_graph_menu_) select *Change Scale*. A
-dialog window will appear in which it is possible to choose different
-transformations of the x (usually Q) or y (usually I(Q)) axes, including:
-
-* x, x^2, x^4, ln(x), log10(x), log10(x^4)
-* y, 1/y, ln(y), y^2, y.(x^4), 1/sqrt(y),
-* log10(y), ln(y.x), ln(y.x^2), ln(y.x^4), log10(y.x^4)
-
-A *View* option includes short-cuts to common SAS transformations, such as:
-
-* linear
-* Guinier
-* X-sectional Guinier
-* Porod
-* Kratky
-
-For properly corrected and scaled data, these SAS transformations can be used
-to estimate, for example, Rg, rod diameter, or SANS incoherent background
-levels, via a linear fit (see Making_a_linear_fit_).
-
-Toggling scales
-^^^^^^^^^^^^^^^
-
-This menu option is only available with 2D data.
-
-From the *Graph Menu* (see Invoking_the_graph_menu_) select *Toggle Linear/Log
-Scale* to switch between a linear to log intensity scale. The type of scale
-selected is written alongside the colour scale.
-
-2D color maps
-^^^^^^^^^^^^^
-
-This menu option is only available with 2D data.
-
-From the *Graph Menu* (see Invoking_the_graph_menu_) select *2D Color Map* to
-choose a different color scale for the image and/or change the maximum or
-minimum limits of the scale.
-
-Getting data coordinates
-^^^^^^^^^^^^^^^^^^^^^^^^
-
-Clicking anywhere in the plot window will cause the current coordinates to be
-displayed in the status bar at the very bottom-left of the SasView window.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Dataset menu options
---------------------
-
-.. _Invoking_the_dataset_menu:
-
-Invoking the dataset menu
-^^^^^^^^^^^^^^^^^^^^^^^^^
-
-From the *Graph Menu* (see Invoking_the_graph_menu_) highlight a plotted
-dataset.
-
-Getting data info
-^^^^^^^^^^^^^^^^^
-
-In the *Dataset Menu* (see Invoking_the_dataset_menu_), highlight a data set
-and select *DataInfo* to bring up a data information dialog panel for that
-data set.
-
-Saving data
-^^^^^^^^^^^
-
-In the *Dataset Menu* (see Invoking_the_dataset_menu_), select *Save Points as
-a File* (if 1D data) or *Save as a file(DAT)* (if 2D data). A save dialog will
-appear.
-
-1D data can be saved in either ASCII text (.TXT) or CanSAS/SASXML (.XML)
-formats (see :ref:`Formats`).
-
-2D data can only be saved in the NIST 2D format (.DAT) (see :ref:`Formats`).
-
-.. _Making_a_linear_fit:
-
-Making a linear fit
-^^^^^^^^^^^^^^^^^^^
-
-Linear fit performs a simple ( y(x)=ax+b ) linear fit within the plot window.
-
-In the *Dataset Menu* (see Invoking_the_dataset_menu_), select *Linear Fit*. A
-fitting dialog will appear. Set some initial parameters and data limits and
-click *Fit*. The fitted parameter values are displayed and the resulting line
-calculated from them is added to the plot.
-
-This option is most useful for performing simple Guinier, XS Guinier, and
-Porod type analyses, for example, to estimate Rg, a rod diameter, or incoherent
-background level, respectively.
-
-The following figure shows an example of a Guinier analysis using this option
-
-.. image:: guinier_fit.png
-
-Removing data from the plot
-^^^^^^^^^^^^^^^^^^^^^^^^^^^
-
-In the *Dataset Menu* (see Invoking_the_dataset_menu_), select *Remove*. The
-selected data will be removed from the plot.
-
-*NOTE! This action cannot be undone.*
-
-Show-Hide error bars
-^^^^^^^^^^^^^^^^^^^^
-
-In the *Dataset Menu* (see Invoking_the_dataset_menu_), select *Show Error Bar*
-or *Hide Error Bar* to switch between showing/hiding the errors associated
-with the chosen dataset.
-
-Modify plot properties
-^^^^^^^^^^^^^^^^^^^^^^
-
-In the *Dataset Menu* (see Invoking_the_dataset_menu_), select *Modify Plot
-Property* to change the size, color, or shape of the displayed marker for the
-chosen dataset, or to change the dataset label that appears on the plot.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-2D data averaging
------------------
-
-Purpose
-^^^^^^^
-
-This feature is only available with 2D data.
-
-2D data averaging allows you to perform different types of averages on your
-data. The region to be averaged is displayed in the plot window and its limits
-can be modified by dragging the boundaries around.
-
-How to average
-^^^^^^^^^^^^^^
-
-In the *Dataset Menu* (see Invoking_the_dataset_menu_), select one of the
-following averages
-
-* Perform Circular Average
-* Sector [Q view]
-* Annulus [Phi view]
-* Box sum
-* Box averaging in Qx
-* Box averaging on Qy
-
-A 'slicer' will appear (except for *Perform Circular Average*) in the plot that
-you can drag by clicking on a slicer's handle. When the handle is highlighted
-in red, it means that the slicer can move/change size.
-
-*NOTE! The slicer size will reset if you try to select a region greater than
-the size of the data.*
-
-Alternatively, once a 'slicer' is active you can also select the region to
-average by bringing back the *Dataset Menu* and selecting *Edit Slicer
-Parameters*. A dialog window will appear in which you can enter values to
-define a region or select the number of points to plot (*nbins*).
-
-A separate plot window will also have appeared, displaying the requested
-average.
-
-*NOTE! The displayed average only updates when input focus is moved back to
-that window; ie, when the mouse pointer is moved onto that plot.*
-
-Selecting *Box Sum* automatically brings up the 'Slicer Parameters' dialog in
-order to display the average numerically, rather than graphically.
-
-To remove a 'slicer', bring back the *Dataset menu* and select *Clear Slicer*.
-
-Unmasked circular average
-^^^^^^^^^^^^^^^^^^^^^^^^^
-
-This operation will perform an average in constant Q-rings around the (x,y)
-pixel location of the beam center.
-
-Masked circular average
-^^^^^^^^^^^^^^^^^^^^^^^
-
-This operation is the same as 'Unmasked Circular Average' except that any
-masked region is excluded.
-
-Sector average [Q View]
-^^^^^^^^^^^^^^^^^^^^^^^
-
-This operation averages in constant Q-arcs.
-
-The width of the sector is specified in degrees (+/- |delta|\|phi|\) each side
-of the central angle (|phi|\).
-
-Annular average [|phi| View]
-^^^^^^^^^^^^^^^^^^^^^^^^^^^^
-
-This operation performs an average between two Q-values centered on (0,0),
-and averaged over a specified number of pixels.
-
-The data is returned as a function of angle (|phi|\) in degrees with zero
-degrees at the 3 O'clock position.
-
-Box sum
-^^^^^^^
-
-This operation performs a sum of counts in a 2D region of interest.
-
-When editing the slicer parameters, the user can enter the length and the width
-the rectangular slicer and the coordinates of the center of the rectangle.
-
-Box Averaging in Qx
-^^^^^^^^^^^^^^^^^^^
-
-This operation computes an average I(Qx) for the region of interest.
-
-When editing the slicer parameters, the user can control the length and the
-width the rectangular slicer. The averaged output is calculated from constant
-bins with rectangular shape. The resultant Q values are nominal values, that
-is, the central value of each bin on the x-axis.
-
-Box Averaging in Qy
-^^^^^^^^^^^^^^^^^^^
-
-This operation computes an average I(Qy) for the region of interest.
-
-When editing the slicer parameters, the user can control the length and the
-width the rectangular slicer. The averaged output is calculated from constant
-bins with rectangular shape. The resultant Q values are nominal values, that
-is, the central value of each bin on the x-axis.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-.. note:: This help document was last changed by Steve King, 01May2015
Index: cs/sphinx-docs/source/user/sasgui/perspectives/calculator/data_operator_help.rst
===================================================================
--- docs/sphinx-docs/source/user/sasgui/perspectives/calculator/data_operator_help.rst (revision 49148bbc34832e06f4f05e8e4c4c32c0da92d133)
+++ (revision )
@@ -1,55 +1,0 @@
-.. data_operator_help.rst
-
-.. This is a port of the original SasView html help file to ReSTructured text
-.. by S King, ISIS, during SasView CodeCamp-III in Feb 2015.
-
-Data Operations Tool
-====================
-
-Description
------------
-
-This tool permits arithmetic operations between two data sets. Alternatively,
-the last data set can be a number.
-
-*NOTE! When* Data1 *and* Data2 *are both data, their Q (or Qx and Qy for 2D)
-value(s) must match with each other UNLESS using the 'append' operator.*
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Using the tool
---------------
-
-1) Ensure you have loaded data into the *Data Explorer* (see :ref:`Loading_data`).
-
-2) Select *Data Operation* from the *Tool* menu on the SasView toolbar.
-
-3) Select a dataset/theory in the drop-down menu *Data1*. A mini-plot of the
- data will appear underneath.
-
-4) Select a dataset/theory in the drop-down menu *Data2* or select *Number*
- and enter a number in the box that appears alongside.
-
-5) Select an arithmetic operator symbol from the *Operator* drop-down. The
- available operators are:
-
-* \+ (for addition)
-* \- (for subtraction)
-* \* (for multiplication)
-* \/ (for division)
-* \| (for combination of two data sets)
-
- If two data sets do not match, the operation will fail and the background
- color of the combo box items will turn to red (WIN only).
-
-6) If the operation is successful, hit the Apply button to make the new dataset.
- The new dataset will appear in the *Data Explorer*.
-
-*NOTE! Any errors and warnings will be displayed at the bottom of the SasView
-window.*
-
-.. image:: data_oper_pic.png
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-.. note:: This help document was last changed by Steve King, 01May2015
Index: cs/sphinx-docs/source/user/sasgui/perspectives/calculator/density_calculator_help.rst
===================================================================
--- docs/sphinx-docs/source/user/sasgui/perspectives/calculator/density_calculator_help.rst (revision 49148bbc34832e06f4f05e8e4c4c32c0da92d133)
+++ (revision )
@@ -1,35 +1,0 @@
-.. density_calculator_help.rst
-
-.. This is a port of the original SasView html help file to ReSTructured text
-.. by S King, ISIS, during SasView CodeCamp-III in Feb 2015.
-
-Density/Volume Calculator Tool
-==============================
-
-Description
------------
-
-This tool calculates the mass density from the molar volume or vice
-versa. To calculate the mass density, the chemical formula and molar volume
-should be provided.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Using the tool
---------------
-
-1) Select *Density/Volume Calculator* from the *Tool* menu on the SasView toolbar.
-
-2) Enter the empirical formula of a molecule. For mixtures, the ratio of each
- of the molecules should be used, for example, (H2O)0.5(D2O)0.5.
-
-3) Use the input combo box to choose between molar volume or mass density and
- then type in an input value.
-
-4) Click the 'Calculate' button to perform the calculation.
-
-.. image:: density_tutor.gif
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-.. note:: This help document was last changed by Steve King, 01May2015
Index: cs/sphinx-docs/source/user/sasgui/perspectives/calculator/gen_gui_help.bmp
===================================================================
--- docs/sphinx-docs/source/user/sasgui/perspectives/calculator/gen_gui_help.bmp (revision a8787f980df2e3bfd3935ed2068c2a794216858e)
+++ (revision )
@@ -1,1 +1,0 @@
-Unexpected error. File contents could not be restored from local history during undo/redo.
Index: cs/sphinx-docs/source/user/sasgui/perspectives/calculator/gen_sas_help.html
===================================================================
--- docs/sphinx-docs/source/user/sasgui/perspectives/calculator/gen_sas_help.html (revision 49148bbc34832e06f4f05e8e4c4c32c0da92d133)
+++ (revision )
@@ -1,147 +1,0 @@
-
-Generic Scattering Calculator:
-Polarization and Magnetic Scattering
-
-
-
-
-
-1. Theory
-
-In general, a particle with a volume V can be described by an ensemble containing N
-3-dimensional rectangular pixels where each pixels are much smaller than V.
-Assuming that
-all the pixel sizes are same, the elastic scattering intensity
-by the particle
-
-
-
-
-where βj and rj are the scattering
-length density and the position
-of the j'th pixel respectively. And the total volume
-
-
-
-
-for βj ≠ 0 where vj is the volume of the j'th pixel
-(or the j'th natural atomic volume (= atomic mass/natural molar density/Avogadro number)
- for the atomic structures). The total volume V can be corrected by users.
-This correction is useful especially for an atomic structure (taken from a pdb file) to get the right
-normalization. Note that the βj displayed in GUI may be incorrect but will not
-affect the scattering computation if the correction of the total volume is made.
-
-The scattering length density (SLD) of each pixel where the SLD is uniform, is a combination of the nuclear and magnetic SLDs
-and depends on the spin states of the neutrons as follows:
-
-
-For magnetic scattering, only the magnetization component, Mperp,
-perpendicular to the scattering vector Q contributes to the the magnetic
-scattering length. (Figure below).
-
-
-
-
-The magnetic scattering length density is then
-
-
-
-
-where γ = -1.913 the gyromagnetic ratio, μB is the Bohr magneton,
-r0 is the classical radius of electron,
-and σ is the Pauli spin.
-
-For polarized neutron, the magnetic scattering is depending on the spin states.
-Let's consider that the incident neutrons are polarized parallel (+)/anti-parallel
-(–) to the x' axis (See both Figures above).
-The possible out-coming states then are + and - states for both incident states.
-
- - Non-spin-flips: (+ +) and (- -)
-
- - Spin-flips: (+ -) and (- +)
-
-
-
-
-
-
-Now, let's assume that the angles of the Q vector and the spin-axis (x') from x-axis
-are φ and θup, respectively (See Figure above).
-Then, depending upon the polarization (spin) state of neutrons, the scattering length
-densities , including the nuclear scattering length density (β N) are given as, for non-spin-flips,
-
-
-
-
-
-for spin-flips,
-
-
-
-
-
-where
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-Here, the M0x, M0y and M0z are the x, y and z
-components of the magnetization vector given in the xyz lab frame.
-
-
-2. GUI
-
-
-
-
-
-
-After the computation, the result will be listed in the 'Theory' box
-in the data explorer panel on the main window.
-
-The 'Up_frac_in' and 'Up_frac_out' are the ratio, (spin up) /(spin up + spin down) neutrons
-before the sample and at the analyzer, respectively.
-
-
-*Note I: The values of 'Up_frac_in' and 'Up_frac_out' must be in the range between 0 and 1.
-For example, both values are 0.5 for unpolarized neutrons.
-
-*Note II: This computation is totally based on the pixel (or atomic) data fixed
-in the xyz coordinates. Thus no angular orientational averaging is considered.
-
-*Note III: For the nuclear scattering length density, only the real component is taken account.
-
-
-3. PDB Data
-
-This Generic scattering calculator also supports some pdb files without considering polarized/magnetic scattering
- so that the related parameters such as Up_*** will be ignored (see the Picture below). The calculation for fixed orientation uses (the first) Equation above resulting
-in a 2D output, whileas the scattering calculation averaged over all the orientations uses the Debye equation providing a 1D output:
-
-
-
-
-where vjβj ≡ bj is the scattering length of the j'th atom.
-The resultant outputs will be displayed in the DataExporer for further uses.
-
-
-
-
-
Index: cs/sphinx-docs/source/user/sasgui/perspectives/calculator/image_viewer_help.rst
===================================================================
--- docs/sphinx-docs/source/user/sasgui/perspectives/calculator/image_viewer_help.rst (revision 49148bbc34832e06f4f05e8e4c4c32c0da92d133)
+++ (revision )
@@ -1,55 +1,0 @@
-.. image_viewer_help.rst
-
-.. This is a port of the original SasView html help file to ReSTructured text
-.. by S King, ISIS, during SasView CodeCamp-III in Feb 2015.
-
-Image Viewer Tool
-=================
-
-Description
------------
-
-This tool loads image files and displays them as 2D (x-y coordinate against
-counts per pixel). The plot can then can be saved, printed, and copied. The
-plot can also be resized by dragging the corner of the panel.
-
-The supported input image formats are:
-
-* BMP (bitmap format)
-* GIF (graphical interchange format)
-* JPG (joint photographic experts group format)
-* PNG (portable network graphics format)
-* TIF (tagged image format)
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Using the tool
---------------
-
-1) Select *Image Viewer* from the *Tool* menu on the SasView toolbar.
-
-2) Select a file and then click *Open*. If the loading is successful the image
- will be displayed.
-
-.. image:: load_image.bmp
-
-3) To save, print, or copy the image, or to apply a grid overlay, right-click
- anywhere in the plot.
-
-.. image:: pic_plot.bmp
-
-4. If the image is taken from a 2D detector, SasView can attempt to convert
- the colour/grey scale into pseudo-intensity 2D data using
-
- z = (0.299 x R) + (0.587 x G) + (0.114 x B)
-
- unless the image is formatted as 8-bit grey-scale TIF.
-
-5. In the *Convert to Data* dialog, set the parameters relevant to the data and
- then click the OK.
-
-.. image:: pic_convert.bmp
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-.. note:: This help document was last changed by Steve King, 01May2015
Index: cs/sphinx-docs/source/user/sasgui/perspectives/calculator/kiessig_calculator_help.rst
===================================================================
--- docs/sphinx-docs/source/user/sasgui/perspectives/calculator/kiessig_calculator_help.rst (revision 49148bbc34832e06f4f05e8e4c4c32c0da92d133)
+++ (revision )
@@ -1,29 +1,0 @@
-.. kiessig_calculator_help.rst
-
-.. This is a port of the original SasView html help file to ReSTructured text
-.. by S King, ISIS, during SasView CodeCamp-III in Feb 2015.
-
-Kiessig Thickness Calculator Tool
-=================================
-
-Description
------------
-
-This tool is approximately estimates the thickness of a layer or the diameter
-of particles from the position of the Kiessig fringe/Bragg peak in NR/SAS data
-using the relation
-
-(thickness *or* size) = 2 * |pi| / (fringe_width *or* peak position)
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Using the tool
---------------
-
-To get a rough thickness or particle size, simply type the fringe or peak
-position (in units of 1/|Ang|\) and click on the *Compute* button.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-.. note:: This help document was last changed by Steve King, 01May2015
-
Index: cs/sphinx-docs/source/user/sasgui/perspectives/calculator/mag_vector.bmp
===================================================================
--- docs/sphinx-docs/source/user/sasgui/perspectives/calculator/mag_vector.bmp (revision a8787f980df2e3bfd3935ed2068c2a794216858e)
+++ (revision )
@@ -1,1 +1,0 @@
-Unexpected error. File contents could not be restored from local history during undo/redo.
Index: cs/sphinx-docs/source/user/sasgui/perspectives/calculator/python_shell_help.rst
===================================================================
--- docs/sphinx-docs/source/user/sasgui/perspectives/calculator/python_shell_help.rst (revision 49148bbc34832e06f4f05e8e4c4c32c0da92d133)
+++ (revision )
@@ -1,38 +1,0 @@
-.. python_shell_help.rst
-
-.. This is a port of the original SasView html help file to ReSTructured text
-.. by S King, ISIS, during SasView CodeCamp-III in Feb 2015.
-
-Python Shell Tool
-=================
-
-Description
------------
-
-This is a Python shell/editor (PyCrust) provided with WxPython. An editing
-notebook will show up when a Python file is created/loaded with the *New* or
-*Open* options on the menu.
-
-*Run* enables the editor to compile and run the Python code.
-
-For the details about the Python, visit the website http://docs.python.org/tutorial/
-
-The NumPy, SciPy, and Matplotlib, etc, libraries are shipped with SasView.
-However, some functionality may not work.
-
-PyCrust has its own Help.
-
-*NOTE! The Help() and Credits() calls do not work on Macs.*
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Example
--------
-
-An example calling the Matplotlib plotting gallery:
-
-.. image:: pycrust_example.png
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-.. note:: This help document was last changed by Steve King, 19Feb2015
Index: cs/sphinx-docs/source/user/sasgui/perspectives/calculator/resolution_calculator_help.rst
===================================================================
--- docs/sphinx-docs/source/user/sasgui/perspectives/calculator/resolution_calculator_help.rst (revision 49148bbc34832e06f4f05e8e4c4c32c0da92d133)
+++ (revision )
@@ -1,103 +1,0 @@
-.. resolution_calculator_help.rst
-
-.. This is a port of the original SasView html help file to ReSTructured text
-.. by S King, ISIS, during SasView CodeCamp-III in Feb 2015.
-
-Q Resolution Estimator Tool
-===========================
-
-Description
------------
-
-This tool is approximately estimates the resolution of Q from SAS instrumental
-parameter values assuming that the detector is flat and normal to the
-incident beam.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Using the tool
---------------
-
-1) Select *SAS Resolution Estimator* from the *Tool* menu on the SasView toolbar.
-
-2) Select the source (Neutron or Photon) and source type (Monochromatic or TOF).
-
- *NOTE! The computational difference between the sources is only the
- gravitational contribution due to the mass of the particles.*
-
-3) Change the default values of the instrumental parameters as required. Be
- careful to note that distances are specified in cm!
-
-4) Enter values for the source wavelength(s), |lambda|\ , and its spread (= FWHM/|lambda|\ ).
-
- For monochromatic sources, the inputs are just one value. For TOF sources,
- the minimum and maximum values should be separated by a '-' to specify a
- range.
-
- Optionally, the wavelength (BUT NOT of the wavelength spread) can be extended
- by adding '; nn' where the 'nn' specifies the number of the bins for the
- numerical integration. The default value is nn = 10. The same number of bins
- will be used for the corresponding wavelength spread.
-
-5) For TOF, the default wavelength spectrum is flat. A custom spectral
- distribution file (2-column text: wavelength (|Ang|\) vs Intensity) can also
- be loaded by selecting *Add new* in the combo box.
-
-6) When ready, click the *Compute* button. Depending on the computation the
- calculation time will vary.
-
-7) 1D and 2D dQ values will be displayed at the bottom of the panel, and a 2D
- resolution weight distribution (a 2D elliptical Gaussian function) will also
- be displayed in the plot panel even if the Q inputs are outside of the
- detector limit (the red lines indicate the limits of the detector).
-
- TOF only: green lines indicate the limits of the maximum Q range accessible
- for the longest wavelength due to the size of the detector.
-
- Note that the effect from the beam block/stop is ignored, so in the small Q
- region near the beam block/stop
-
- [ie., Q < 2. |pi|\ .(beam block diameter) / (sample-to-detector distance) / |lambda|\_min]
-
- the variance is slightly under estimated.
-
-8) A summary of the calculation is written to the SasView *Console* at the
- bottom of the main SasView window.
-
-.. image:: resolution_tutor.gif
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Theory
-------
-
-The scattering wave transfer vector is by definition
-
-.. image:: q.gif
-
-In the small-angle limit, the variance of Q is to a first-order
-approximation
-
-.. image:: sigma_q.gif
-
-The geometric and gravitational contributions can then be summarised as
-
-.. image:: sigma_table.gif
-
-Finally, a Gaussian function is used to describe the 2D weighting distribution
-of the uncertainty in Q.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-References
-----------
-
-D.F.R. Mildner and J.M. Carpenter
-*J. Appl. Cryst.* 17 (1984) 249-256
-
-D.F.R. Mildner, J.M. Carpenter and D.L. Worcester
-*J. Appl. Cryst.* 19 (1986) 311-319
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-.. note:: This help document was last changed by Steve King, 01May2015
Index: cs/sphinx-docs/source/user/sasgui/perspectives/calculator/sas_calculator_help.rst
===================================================================
--- docs/sphinx-docs/source/user/sasgui/perspectives/calculator/sas_calculator_help.rst (revision 49148bbc34832e06f4f05e8e4c4c32c0da92d133)
+++ (revision )
@@ -1,156 +1,0 @@
-.. sas_calculator_help.rst
-
-.. This is a port of the original SasView html help file to ReSTructured text
-.. by S King, ISIS, during SasView CodeCamp-III in Feb 2015.
-
-Generic SANS Calculator Tool
-============================
-
-Description
------------
-
-This tool attempts to simulate the SANS expected from a specified
-shape/structure or scattering length density profile. The tool can
-handle both nuclear and magnetic contributions to the scattering.
-
-Theory
-------
-
-In general, a particle with a volume *V* can be described by an ensemble
-containing *N* 3-dimensional rectangular pixels where each pixel is much
-smaller than *V*.
-
-Assuming that all the pixel sizes are the same, the elastic scattering
-intensity from the particle is
-
-.. image:: gen_i.gif
-
-Equation 1.
-
-where |beta|\ :sub:`j` and *r*\ :sub:`j` are the scattering length density and
-the position of the j'th pixel respectively.
-
-The total volume *V*
-
-.. image:: v_j.gif
-
-for |beta|\ :sub:`j` |noteql|\0 where *v*\ :sub:`j` is the volume of the j'th
-pixel (or the j'th natural atomic volume (= atomic mass / (natural molar
-density * Avogadro number) for the atomic structures).
-
-*V* can be corrected by users. This correction is useful especially for an
-atomic structure (such as taken from a PDB file) to get the right normalization.
-
-*NOTE!* |beta|\ :sub:`j` *displayed in the GUI may be incorrect but this will not
-affect the scattering computation if the correction of the total volume V is made.*
-
-The scattering length density (SLD) of each pixel, where the SLD is uniform, is
-a combination of the nuclear and magnetic SLDs and depends on the spin states
-of the neutrons as follows.
-
-Magnetic Scattering
-^^^^^^^^^^^^^^^^^^^
-
-For magnetic scattering, only the magnetization component, *M*\ :sub:`perp`\ ,
-perpendicular to the scattering vector *Q* contributes to the magnetic
-scattering length.
-
-.. image:: mag_vector.bmp
-
-The magnetic scattering length density is then
-
-.. image:: dm_eq.gif
-
-where the gyromagnetic ratio |gamma| = -1.913, |mu|\ :sub:`B` is the Bohr
-magneton, *r*\ :sub:`0` is the classical radius of electron, and |sigma| is the
-Pauli spin.
-
-For a polarized neutron, the magnetic scattering is depending on the spin states.
-
-Let us consider that the incident neutrons are polarised both parallel (+) and
-anti-parallel (-) to the x' axis (see below). The possible states after
-scattering from the sample are then
-
-* Non-spin flips: (+ +) and (- -)
-* Spin flips: (+ -) and (- +)
-
-.. image:: gen_mag_pic.bmp
-
-Now let us assume that the angles of the *Q* vector and the spin-axis (x')
-to the x-axis are |phi| and |theta|\ :sub:`up` respectively (see above). Then,
-depending upon the polarization (spin) state of neutrons, the scattering
-length densities, including the nuclear scattering length density (|beta|\ :sub:`N`\ )
-are given as
-
-* for non-spin-flips
-
- .. image:: sld1.gif
-
-* for spin-flips
-
- .. image:: sld2.gif
-
-where
-
-.. image:: mxp.gif
-
-.. image:: myp.gif
-
-.. image:: mzp.gif
-
-.. image:: mqx.gif
-
-.. image:: mqy.gif
-
-Here the *M0*\ :sub:`x`\ , *M0*\ :sub:`y` and *M0*\ :sub:`z` are the x, y and z
-components of the magnetisation vector in the laboratory xyz frame.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Using the tool
---------------
-
-.. image:: gen_gui_help.bmp
-
-After computation the result will appear in the *Theory* box in the SasView
-*Data Explorer* panel.
-
-*Up_frac_in* and *Up_frac_out* are the ratio
-
- (spin up) / (spin up + spin down)
-
-of neutrons before the sample and at the analyzer, respectively.
-
-*NOTE 1. The values of* Up_frac_in *and* Up_frac_out *must be in the range
-0.0 to 1.0. Both values are 0.5 for unpolarized neutrons.*
-
-*NOTE 2. This computation is totally based on the pixel (or atomic) data fixed
-in xyz coordinates. No angular orientational averaging is considered.*
-
-*NOTE 3. For the nuclear scattering length density, only the real component
-is taken account.*
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Using PDB/OMF or SLD files
---------------------------
-
-The SANS Calculator tool can read some PDB, OMF or SLD files but ignores
-polarized/magnetic scattering when doing so, thus related parameters such as
-*Up_frac_in*, etc, will be ignored.
-
-The calculation for fixed orientation uses Equation 1 above resulting in a 2D
-output, whereas the scattering calculation averaged over all the orientations
-uses the Debye equation below providing a 1D output
-
-.. image:: gen_debye_eq.gif
-
-where *v*\ :sub:`j` |beta|\ :sub:`j` |equiv| *b*\ :sub:`j` is the scattering
-length of the j'th atom. The calculation output is passed to the *Data Explorer*
-for further use.
-
-.. image:: pdb_combo.jpg
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-.. note:: This help document was last changed by Steve King, 01May2015
Index: cs/sphinx-docs/source/user/sasgui/perspectives/calculator/sld_calculator_help.rst
===================================================================
--- docs/sphinx-docs/source/user/sasgui/perspectives/calculator/sld_calculator_help.rst (revision 49148bbc34832e06f4f05e8e4c4c32c0da92d133)
+++ (revision )
@@ -1,56 +1,0 @@
-.. sld_calculator_help.rst
-
-.. This is a port of the original SasView html help file to ReSTructured text
-.. by S King, ISIS, during SasView CodeCamp-III in Feb 2015.
-
-SLD Calculator Tool
-===================
-
-Description
------------
-
-The neutron scattering length density (SLD) is defined as
-
- SLD = (b_c1 + b_c2 + ... + b_cn) / Vm
-
-where b_ci is the bound coherent scattering length of ith of n atoms in a molecule
-with the molecular volume Vm
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Specifying the Compound Name
-----------------------------
-
-To calculate scattering length densities enter the empirical formula of a
-compound and its mass density and click "Calculate".
-
-Entering a wavelength value is optional (a default value of 6.0 |Ang| will
-be used).
-
-TIPS!
-
-* Formula strings consist of atoms and the number of them, such as "CaCO3+6H2O".
-
-* Groups can be separated by *'+'* or *space*, so "CaCO3 6H2O" works as well.
-
-* Groups can be defined using parentheses, such as "CaCO3(H2O)6".
-
-* Parentheses can be nested, such as "(CaCO3(H2O)6)1".
-
-* Isotopes are represented by their atomic number in *square brackets*, such
- as "CaCO[18]3+6H2O", H[1], or H[2].
-
-* Numbers of atoms can be integer or decimal, such as "CaCO3+(3HO0.5)2".
-
-* The SLD of mixtures can be calculated as well. For example, for a 70-30
- mixture of H2O/D2O write "H14O7+D6O3" or more simply "H7D3O5" (i.e. this says
- 7 hydrogens, 3 deuteriums, and 5 oxygens) and enter a mass density calculated
- on the percentages of H2O and D2O.
-
-* Type "C[13]6 H[2]12 O[18]6" for C(13)6H(2)12O(18)6 (6 Carbon-13 atoms, 12
- deuterium atoms, and 6 Oxygen-18 atoms).
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-.. note:: This help document was last changed by Steve King, 01May2015
-
Index: cs/sphinx-docs/source/user/sasgui/perspectives/calculator/slit_calculator_help.rst
===================================================================
--- docs/sphinx-docs/source/user/sasgui/perspectives/calculator/slit_calculator_help.rst (revision 49148bbc34832e06f4f05e8e4c4c32c0da92d133)
+++ (revision )
@@ -1,41 +1,0 @@
-.. slit_calculator_help.rst
-
-.. This is a port of the original SasView html help file to ReSTructured text
-.. by S King, ISIS, during SasView CodeCamp-III in Feb 2015.
-
-
-Slit Size Calculator Tool
-=========================
-
-Description
------------
-
-This tool enables X-ray users to calculate the slit size (FWHM/2) for smearing
-based on their half beam profile data.
-
-*NOTE! Whilst it may have some more generic applicability, the calculator has
-only been tested with beam profile data from Anton-Paar SAXSess*\ |TM|\
-*software.*
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Using the tool
---------------
-
-1) Select *Slit Size Calculator* from the *Tool* menu on the SasView toolbar.
-
-2) Load a beam profile file in the *Data* field using the *Browse* button.
-
- *NOTE! To see an example of the beam profile file format, visit the file
- beam profile.DAT in your {installation_directory}/SasView/test folder.*
-
-3) Once a data is loaded, the slit size is automatically computed and displayed
- in the tool window.
-
-*NOTE! The beam profile file does not carry any information about the units of
-the Q data. This calculator assumes the data has units of 1/\ |Ang|\ . If the
-data is not in these units it must be manually converted beforehand.*
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-.. note:: This help document was last changed by Steve King, 01May2015
Index: cs/sphinx-docs/source/user/sasgui/perspectives/corfunc/corfunc_help.rst
===================================================================
--- docs/sphinx-docs/source/user/sasgui/perspectives/corfunc/corfunc_help.rst (revision 815f7b81b7d6f6f2663e7ce8b764f7cda36d00d3)
+++ (revision )
@@ -1,174 +1,0 @@
-.. corfunc_help.rst
-
-Correlation Function Perspective
-================================
-
-Description
------------
-
-This perspective performs a correlation function analysis of one-dimensional
-SANS data, or generates a model-independent volume fraction profile from a
-one-dimensional SANS pattern of an adsorbed layer.
-
-The correlation function analysis is performed in 3 stages:
-
-* Extrapolation of the scattering curve to :math:`Q = 0` and
- :math:`Q = \infty`
-* Fourier/Hilbert Transform of the extrapolated data to give the correlation
- function/volume fraction profile
-* Interpretation of the 1D correlation function based on an ideal lamellar
- morphology
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Extrapolation
--------------
-
-To :math:`Q = 0`
-^^^^^^^^^^^^^^^^
-
-The data are extrapolated to Q = 0 by fitting a Guinier model to the data
-points in the lower Q range.
-The equation used is:
-
-.. math::
- I(Q) = Ae^{Bq^2}
-
-The Guinier model assumes that the small angle scattering arises from particles
-and that parameter :math:`B` is related to the radius of gyration of those
-particles. This has dubious applicability to polymer systems. However, the
-correlation function is affected by the Guinier back-extrapolation to the
-greatest extent at large values of R and so the back-extrapolation only has a
-small effect on the analysis.
-
-To :math:`Q = \infty`
-^^^^^^^^^^^^^^^^^^^^^
-
-The data are extrapolated to Q = :math:`\infty` by fitting a Porod model to
-the data points in the upper Q range.
-
-The equation used is:
-
-.. math::
- I(Q) = B + KQ^{-4}e^{-Q^2\sigma^2}
-
-Where :math:`B` is the Bonart thermal background, :math:`K` is the Porod
-constant, and :math:`\sigma` describes the electron (or neutron scattering
-length) density profile at the interface between crystalline and amorphous
-regions (see figure 1).
-
-.. figure:: fig1.gif
- :align: center
-
- **Figure 1** The value of :math:`\sigma` is a measure of the electron
- density profile at the interface between crystalline and amorphous regions.
-
-Smoothing
-^^^^^^^^^
-
-The extrapolated data set consists of the Guinier back-extrapolation up to the
-highest Q value of the lower Q range, the original scattering data up to the
-highest value in the upper Q range, and the Porod tail-fit beyond this. The
-joins between the original data and the Guinier/Porod fits are smoothed using
-the algorithm below, to avoid the formation of ripples in the transformed data.
-
-Functions :math:`f(x_i)` and :math:`g(x_i)` where :math:`x_i \in \left\{
-{x_1, x_2, ..., x_n} \right\}`, are smoothed over the range :math:`[a, b]`
-to produce :math:`y(x_i)`, by the following equations:
-
-.. math::
- y(x_i) = h_ig(x_i) + (1-h_i)f(x_i)
-
-where:
-
-.. math::
- h_i = \frac{1}{1 + \frac{(x_i-b)^2}{(x_i-a)^2}}
-
-Transform
----------
-
-Fourier
-^^^^^^^
-
-If Fourier is selected for the transform type, the perspective will perform a
-discrete cosine transform on the extrapolated data in order to calculate the
-correlation function. The following algorithm is applied:
-
-.. math::
- \Gamma(x_k) = 2 \sum_{n=0}^{N-1} x_n \cos{\left[ \frac{\pi}{N}
- \left(n + \frac{1}{2} \right) k \right] } \text{ for } k = 0, 1, \ldots,
- N-1, N
-
-Hilbert
-^^^^^^^
-If Hilbert is selected for the transform type, the perspective will perform a
-Hilbert transform on the extrapolated data in order to calculate the Volume
-Fraction Profile.
-
-Interpretation
---------------
-Once the correlation function has been calculated by transforming the
-extrapolated data, it may be interpreted by clicking the "Compute Parameters"
-button. The correlation function is interpreted in terms of an ideal lamellar
-morphology, and structural parameters are obtained as shown in Figure 2 below.
-It should be noted that a small beam size is assumed; no de-smearing is
-performed.
-
-.. figure:: fig2.gif
- :align: center
-
- **Figure 2** Interpretation of the correlation function.
-
-The structural parameters obtained are:
-
-* Long Period :math:`= L_p`
-* Average Hard Block Thickness :math:`= L_c`
-* Average Core Thickness :math:`= D_0`
-* Average Interface Thickness :math:`\text{} = D_{tr}`
-* Polydispersity :math:`= \Gamma_{\text{min}}/\Gamma_{\text{max}}`
-* Local Crystallinity :math:`= L_c/L_p`
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Usage
------
-Upon sending data to the correlation function perspective, it will plot the data
-, as well as a red bar indicating the lower Q range (used for
-back-extrapolation), and 2 purple bars indicating the upper qrange (used for
-forwards-extrapolation) [figure 3]. These bars may be moved my clicking and
-dragging, or by entering the appropriate value in the Q range input boxes.
-
-.. figure:: tutorial1.png
- :align: center
-
- **Figure 3** A plot of some data showing the Q range bars
-
-Once the Q ranges have been set, click the "Calculate" button next to the
-background input field to calculate the Bonart thermal background level.
-Alternatively, enter your own value into the field. Click the "Extrapolate"
-button to extrapolate the data and plot the extrapolation in the same figure
-as the original data. [figure 4]
-
-.. figure:: tutorial2.png
- :align: center
-
- **Figure 4** A plot showing the extrapolated data and the original data
-
-Then, select which type of transform you would like to perform, using the radio
-buttons:
-
-* **Fourier** Perform a Fourier Transform to calculate the correlation
- function of the extrapolated data
-* **Hilbert** Perform a Hilbert Transform to calculate the volume fraction
- profile of the extrapolated data
-
-Clicking the transform button will then perform the selected transform and plot
-it in a new figure. If a Fourier Transform was performed, the "Compute
-Parameters" button can also be clicked to calculate values for the output
-parameters [figure 5]
-
- .. figure:: tutorial3.png
- :align: center
-
- **Figure 5** The Fourier Transform (correlation function) of the
- extrapolated data, and the parameters extracted from it.
Index: cs/sphinx-docs/source/user/sasgui/perspectives/file_converter/file_converter_help.rst
===================================================================
--- docs/sphinx-docs/source/user/sasgui/perspectives/file_converter/file_converter_help.rst (revision eb8da5f6d46ff9952df4b0fa31b3cf63ba4e1be8)
+++ (revision )
@@ -1,37 +1,0 @@
-.. file_converter_help.rst
-
-File Converter Tool
-===================
-
-Description
------------
-
-This tool converts file formats with the Q data and intensity data in separate
-files, into a single CanSAS XML file.
-
-The input files can be:
-
-* Single column ASCII data, with lines that end with a digit, comma or
- semi-colon.
-* `BSL/OTOKO formatted
- `_ data files.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Using the Tool
---------------
-
-1) Select the files containing your Q-Axis and Intensity-Axis data
-2) Chose whether the files are in ASCII or BSL format
-3) Chose where you would like to save the converted XML file
-4) Optionally, input some metadata such as sample size, detector name, etc
-5) Click *Convert* to save the converted file to disk
-
-**Note**: If a BSL/OTOKO file with multiple frames is selected for the
-intensity-axis file, a dialog will appear asking which frames you would like
-converted. You may enter a start frame, end frame & increment, and all frames
-in that subset will be converted. For example: entering 0, 50 and 10 for the
-first frame, last frame, and increment respectively will convert frames 0, 10,
-20, 30, 40 & 50. To convert a single frame, enter the same value for first
-frame & last frame, and 1 as the increment.
Index: cs/sphinx-docs/source/user/sasgui/perspectives/fitting/fitting.rst
===================================================================
--- docs/sphinx-docs/source/user/sasgui/perspectives/fitting/fitting.rst (revision 5f5c5965f23ac2cbcb5f353269eb3c3db1c065a0)
+++ (revision )
@@ -1,20 +1,0 @@
-.. _Fitting_Documentation:
-
-Fitting Documentation
-=====================
-
-.. toctree::
- :maxdepth: 1
-
- Fitting Data
-
- Assessing Fit Quality
-
- Polydispersity Distributions
-
- Smearing Functions
-
- Polarisation/Magnetic Scattering
-
- Information on the SasView Optimisers
-
Index: cs/sphinx-docs/source/user/sasgui/perspectives/fitting/fitting_help.rst
===================================================================
--- docs/sphinx-docs/source/user/sasgui/perspectives/fitting/fitting_help.rst (revision 6e941732283682979bb4efbfb70c003b2b50e14e)
+++ (revision )
@@ -1,619 +1,0 @@
-.. fitting_help.rst
-
-.. This is a port of the original SasView html help file to ReSTructured text
-.. by S King, ISIS, during SasView CodeCamp-III in Feb 2015.
-
-.. |inlineimage004| image:: sm_image004.gif
-.. |inlineimage005| image:: sm_image005.gif
-.. |inlineimage008| image:: sm_image008.gif
-.. |inlineimage009| image:: sm_image009.gif
-.. |inlineimage010| image:: sm_image010.gif
-.. |inlineimage011| image:: sm_image011.gif
-.. |inlineimage012| image:: sm_image012.gif
-.. |inlineimage018| image:: sm_image018.gif
-.. |inlineimage019| image:: sm_image019.gif
-
-
-Fitting Perspective
-===================
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Preparing to fit data
----------------------
-
-To fit some data you must first load some data, activate one or more data sets,
-send those data sets to the fitting perspective, and select a model to fit to
-each data set.
-
-Instructions on how to load and activate data are in the section :ref:`Loading_data`.
-
-SasView can fit data in one of three ways:
-
-* in *Single* fit mode - individual data sets are fitted independently one-by-one
-
-* in *Simultaneous* fit mode - multiple data sets are fitted simultaneously to the *same* model with/without constrained parameters (this might be useful, for example, if you have measured the same sample at different contrasts)
-
-* in *Batch* fit mode - multiple data sets are fitted sequentially to the *same* model (this might be useful, for example, if you have performed a kinetic or time-resolved experiment and have *lots* of data sets!)
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Selecting a model
------------------
-
-By default, the models in SasView are grouped into five categories
-
-* *Shapes* - models describing 'objects' (spheres, cylinders, etc)
-* *Shape-Independent* - models describing structure in terms of density correlation functions, fractals, peaks, power laws, etc
-* *Customized Models* - SasView- or User-created (non-library) Python models
-* *Uncategorised* - other models (for reflectivity, etc)
-* *Structure Factor* - S(Q) models
-
-Use the *Category* drop-down menu to chose a category of model, then select
-a model from the drop-down menu beneath. A graph of the chosen model, calculated
-using default parameter values, will appear. The graph will update dynamically
-as the parameter values are changed.
-
-You can decide your own model categorizations using the :ref:`Category_Manager`.
-
-Once you have selected a model you can read its help documentation by clicking
-on the *Description* button to the right.
-
-Show 1D/2D
-^^^^^^^^^^
-
-Models are normally fitted to 1D (ie, I(Q) vs Q) data sets, but some models in
-SasView can also be fitted to 2D (ie, I(Qx,Qy) vs Qx vs Qy) data sets.
-
-*NB: Magnetic scattering can only be fitted in SasView in 2D.*
-
-To activate 2D fitting mode, click the *Show 2D* button on the *Fit Page*. To
-return to 1D fitting model, click the same button (which will now say *Show 1D*).
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-.. _Category_Manager:
-
-Category Manager
-----------------
-
-To change the model categorizations, either choose *Category Manager* from the
-*View* option on the menubar, or click on the *Modify* button on the *Fit Page*.
-
-.. image:: cat_fig0.bmp
-
-The categorization of all models except the customized models can be reassigned,
-added to, and removed using *Category Manager*. Models can also be hidden from view
-in the drop-down menus.
-
-.. image:: cat_fig1.bmp
-
-Changing category
-^^^^^^^^^^^^^^^^^
-
-To change category, highlight a model in the list by left-clicking on its entry and
-then click the *Modify* button. Use the *Change Category* panel that appears to make
-the required changes.
-
-.. image:: cat_fig2.bmp
-
-To create a category for the selected model, click the *Add* button. In order
-to delete a category, select the category name and click the *Remove Selected*
-button. Then click *Done*.
-
-Showing/hiding models
-^^^^^^^^^^^^^^^^^^^^^
-
-Use the *Enable All / Disable All* buttons and the check boxes beside each model to
-select the models to show/hide. To apply the selection, click *Ok*. Otherwise click
-*Cancel*.
-
-*NB: It may be necessary to change to a different category and then back again*
-*before any changes take effect.*
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Model Functions
----------------
-
-For a complete list of all the library models available in SasView, see the Model Documentation.
-
-It is also possible to add your own models.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-.. _Adding_your_own_models:
-
-Adding your own models
-----------------------
-
-There are currently two ways to add your own models to SasView:
-
-* Using the :ref:`Custom_Model_Editor`
-* By :ref:`Writing_a_Plugin`
-
-*NB: Because of the way these options are implemented, it is not possible for them*
-*to use the polydispersity algorithms in SasView. Only models in the model library*
-*can do this. At the time of writing (Release 3.1.0) work is in hand to make it*
-*easier to add new models to the model library.*
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-.. _Custom_Model_Editor:
-
-Custom Model Editor
--------------------
-
-From the *Fitting* option in the menu bar, select *Edit Custom Model*.
-
-.. image:: edit_model_menu.bmp
-
-and then one of the options
-
-* *New* - to create a new custom model template
-* *Sum|Multi(p1,p2)* - to create a new model by summing/multiplying existing models in the model library
-* *Advanced* - to edit a new custom model
-* *Delete* - to delete a custom model
-
-New
-^^^^
-
-.. image:: new_model.bmp
-
-A model template generated by this option can be viewed and further modified using
-the :ref:`Advanced` option.
-
-Sum|Multi(p1,p2)
-^^^^^^^^^^^^^^^^
-
-.. image:: sum_model.bmp
-
-This option creates a custom model of the form
-
-Custom Model = scale_factor \* (model1 +/\* model2)
-
-In the *Easy Sum/Multi Editor* give the new custom model a function name and brief
-description (to appear under the *Details* button on the *Fit Page*). Then select
-two existing models, as p1 and p2, and the required operator, '+' or '*' between
-them. Finally, click the *Apply* button to generate the model and then click *Close*.
-
-*NB: Any changes to a custom model generated in this way only become effective after*
-*it is re-selected from the model drop-down menu on the Fit Page.*
-
-.. _Advanced:
-
-Advanced
-^^^^^^^^
-
-Selecting this option shows all the custom models in the plugin model folder
-
- *C:\\Users\\[username]\\.sasview\\plugin_models* - (on Windows)
-
-You can edit, modify, and save the Python code in any of these models using the
-*Advanced Custom Model Editor*.
-
-*NB: Unless you are confident about what you are doing, it is recommended that you*
-*only modify lines denoted with the ## <----- comments!*
-
-When editing is complete, select *Run -> Compile* from the *Model Editor* menu bar. An
-*Info* box will appear with the results of the compilation and model unit tests. The
-model will only be usable if the tests 'pass'.
-
-To use the model, go to the relevant *Fit Page*, select the *Customized Models*
-category and then select the model from the drop-down menu.
-
-*NB: Any changes to a custom model generated in this way only become effective after*
-*it is re-selected from the model drop-down menu on the Fit Page.*
-
-Delete
-^^^^^^
-
-Simply highlight the custom model to be removed. This operation is final!
-
-*NB: Custom models shipped with SasView cannot be removed in this way.*
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-.. _Writing_a_Plugin:
-
-Writing a Plugin
-----------------
-
-Advanced users can write their own model in Python and save it to the the SasView
-*plugin_models* folder
-
- *C:\\Users\\[username]\\.sasview\\plugin_models* - (on Windows)
-
-in .py format. The next time SasView is started it will compile the plugin and add
-it to the list of *Customized Models*.
-
-It is recommended that existing plugin models be used as templates.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-.. _Fitting_Options:
-
-Fitting Options
----------------
-
-It is possible to specify which optimiser SasView should use to fit the data, and
-to modify some of the configurational parameters for each optimiser.
-
-From *Fitting* in the menu bar select *Fit Options*, then select one of the following
-optimisers:
-
-* DREAM
-* Levenberg-Marquardt
-* Quasi-Newton BFGS
-* Differential Evolution
-* Nelder-Mead Simplex
-
-The DREAM optimiser is the most sophisticated, but may not necessarily be the best
-option for fitting simple models. If uncertain, try the Levenberg-Marquardt optimiser
-initially.
-
-These optimisers form the *Bumps* package written by P Kienzle. For more information
-on each optimiser, see the :ref:`Fitting_Documentation`.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Fitting Limits
---------------
-
-By default, *SasView* will attempt to model fit the full range of the data; ie,
-across all *Q* values. If necessary, however, it is possible to specify only a
-sub-region of the data for fitting.
-
-In a *FitPage* or *BatchPage* change the *Q* values in the *Min* and/or *Max*
-text boxes. Vertical coloured bars will appear on the graph with the data and
-'theory' indicating the current *Q* limits (red = *Qmin*, purple = *Qmax*).
-
-To return to including all data in the fit, click the *Reset* button.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-
-Shortcuts
----------
-
-Copy/Paste Parameters
-^^^^^^^^^^^^^^^^^^^^^
-
-It is possible to copy the parameters from one *Fit Page* and to paste them into
-another *Fit Page* using the same model.
-
-To *copy* parameters, either:
-
-* Select *Edit -> Copy Params* from the menu bar, or
-* Use Ctrl(Cmd on Mac) + Left Mouse Click on the *Fit Page*.
-
-To *paste* parameters, either:
-
-* Select *Edit -> Paste Params* from the menu bar, or
-* Use Ctrl(Cmd on Mac) + Shift + Left-click on the *Fit Page*.
-
-If either operation is successful a message will appear in the info line at the
-bottom of the SasView window.
-
-Bookmark
-^^^^^^^^
-
-To *Bookmark* a *Fit Page* either:
-
-* Select a *Fit Page* and then click on *Bookmark* in the tool bar, or
-* Right-click and select the *Bookmark* in the popup menu.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-.. _Status_bar:
-
-Status Bar & Console
---------------------
-
-The status bar is located at the bottom of the SasView window and displays
-messages, hints, warnings and errors.
-
-At the right-hand side of the status bar is a button marked *Console*. The *Console*
-displays available message history and some run-time traceback information.
-
-During a long task the *Console* can also be used to monitor the progress.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-.. _Single_Fit_Mode:
-
-Single Fit Mode
----------------
-
-*NB: Before proceeding, ensure that the Single Mode radio button at the bottom of*
-*the Data Explorer is checked (see the section* :ref:`Loading_data` *).*
-
-This mode fits one data set.
-
-When data is sent to the fitting perspective it is plotted in a graph window as
-markers.
-
-If a graph does not appear, or a graph window appears but is empty, then the data
-has not loaded correctly. Check to see if there is a message in the :ref:`Status_Bar`
-or in the *Console* window.
-
-Assuming the data has loaded correctly, when a model is selected a green model
-calculation (or what SasView calls a 'Theory') line will appear in the earlier graph
-window, and a second graph window will appear displaying the residuals (the
-difference between the experimental data and the theory) at the same X-data values.
-See :ref:`Assessing_Fit_Quality`.
-
-The objective of model-fitting is to find a *physically-plausible* model, and set
-of model parameters, that generate a theory that reproduces the experimental data
-and gives residual values as close to zero as possible.
-
-Change the default values of the model parameters by hand until the theory line
-starts to represent the experimental data. Then uncheck the tick boxes alongside
-all parameters *except* the 'background' and the 'scale'. Click the *Fit* button.
-SasView will optimise the values of the 'background' and 'scale' and also display
-the corresponding uncertainties on the optimised values.
-
-*NB: If no uncertainty is shown it generally means that the model is not very*
-*dependent on the corresponding parameter (or that one or more parameters are*
-*'correlated').*
-
-In the bottom left corner of the *Fit Page* is a box displaying the normalised value
-of the statistical |chi|\ :sup:`2` parameter returned by the optimiser.
-
-Now check the box for another model parameter and click *Fit* again. Repeat this
-process until most or all parameters are checked and have been optimised. As the
-fit of the theory to the experimental data improves the value of 'chi2/Npts' will
-decrease. A good model fit should easily produce values of 'chi2/Npts' that are
-close to zero, and certainly <100. See :ref:`Assessing_Fit_Quality`.
-
-SasView has a number of different optimisers (see the section :ref:`Fitting_Options`).
-The DREAM optimiser is the most sophisticated, but may not necessarily be the best
-option for fitting simple models. If uncertain, try the Levenberg-Marquardt optimiser
-initially.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Simultaneous Fit Mode
----------------------
-
-*NB: Before proceeding, ensure that the Single Mode radio button at the bottom of*
-*the Data Explorer is checked (see the section* :ref:`Loading_data` *).*
-
-This mode is an extension of the :ref:`Single_Fit_Mode` that fits two or more data
-sets *to the same model* simultaneously. If necessary it is possible to constrain
-fit parameters between data sets (eg, to fix a background level, or radius, etc).
-
-If the data to be fit are in multiple files, load each file, then select each file
-in the *Data Explorer*, and *Send To Fitting*. If multiple data sets are in one file,
-load that file, *Unselect All Data*, select just those data sets to be fitted, and
-*Send To Fitting*. Either way, the result should be that for *n* data sets you have
-2\ *n* graphs (*n* of the data and model fit, and *n* of the resulting residuals). But
-it may be helpful to minimise the residuals plots for clarity. Also see
-:ref:`Assessing_Fit_Quality`.
-
-*NB: If you need to use a customized model, you must ensure that model is available*
-*first (see* :ref:`Adding_your_own_models` *).*
-
-Method
-^^^^^^
-
-Now go to each *FitPage* in turn and:
-
- Select the required category and model;
-
- Unselect all the model parameters;
-
- Enter some starting guesses for the parameters;
-
- Enter any parameter limits (recommended);
-
- Select which parameters will refine (selecting all is generally a bad idea...);
-
-When done, select *Constrained or Simultaneous Fit* under *Fitting* in the menu bar.
-
-In the *Const & Simul Fit* page that appears, select which data sets are to be
-simultaneously fitted (this will probably be all of them or you would not have loaded
-them in the first place!).
-
-To tie parameters between the data sets with constraints, check the 'yes' radio button
-next to *Add Constraint?* in the *Fit Constraints* box.
-
-*NB: You can only constrain parameters that are set to refine.*
-
-When ready, click the *Fit* button on the *Const & Simul Fit* page, NOT the *Fit*
-button on the individual *FitPage*'s.
-
-Simultaneous Fits without Constraints
-^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
-
-The results of the model-fitting will be returned to each of the individual
-*FitPage*'s.
-
-Note that the chi2/Npts value returned is the SUM of the chi2/Npts of each fit. To
-see the chi2/Npts value for a specific *FitPage*, click the *Compute* button at the
-bottom of that *FitPage* to recalculate. Also see :ref:`Assessing_Fit_Quality`.
-
-Simultaneous Fits with Constraints
-^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
-
-Use the *Easy Setup* drop-down buttons in the *Const & Simul Fit* page to set
-up constraints between *FitPage*'s.
-
-Constraints will generally be of the form
-
- Mi Parameter1 = Mj.Parameter1
-
-however the text box after the '=' sign can be used to adjust this
-relationship; for example
-
- Mi Parameter1 = scalar \* Mj.Parameter1
-
-A 'free-form' constraint box is also provided.
-
-Many constraints can be entered for a single fit.
-
-The results of the model-fitting will be returned to each of the individual
-*FitPage*'s.
-
-Note that the chi2/Npts value returned is the SUM of the chi2/Npts of each fit. To
-see the chi2/Npts value for a specific *FitPage*, click the *Compute* button at the
-bottom of that *FitPage* to recalculate. Also see :ref:`Assessing_Fit_Quality`.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Batch Fit Mode
---------------
-
-*NB: Before proceeding, ensure that the Single Mode radio button at the bottom of*
-*the Data Explorer is checked (see the section* :ref:`Loading_data` *). The Batch*
-*Mode button will be used later on!*
-
-This mode *sequentially* fits two or more data sets *to the same model*. Unlike in
-simultaneous fitting, in batch fitting it is not possible to constrain fit parameters
-between data sets.
-
-If the data to be fit are in multiple files, load each file in the *Data Explorer*.
-If multiple data sets are in one file, load just that file. *Unselect All Data*, then
-select a single initial data set to be fitted. Fit that selected data set as described
-above under :ref:`Single_Fit_Mode` .
-
-*NB: If you need to use a customized model, you must ensure that model is available*
-*first (see* :ref:`Adding_your_own_models` *).*
-
-Method
-^^^^^^
-
-Now *Select All Data* in the *Data Explorer*, check the *Batch Mode* radio button
-at the bottom of that panel and *Send To Fitting*. A *BatchPage* will be created.
-
-.. image:: batch_button_area.bmp
-
-*NB: The Batch Page can also be created by checking the Batch Mode radio button*
-*and selecting New Fit Page under Fitting in the menu bar.*
-
-Using the drop-down menus in the *BatchPage*, now set up the *same* data set
-with the *same* model that you just fitted in single fit mode. A quick way to
-set the model parameter values is to just copy them from the earlier Single
-Fit. To do this, go back to the Single Fit *FitPage*, select *Copy Params*
-under *Edit* in the menu bar, then go back to the *BatchPage* and *Paste Params*.
-
-When ready, use the *Fit* button on the *BatchPage* to perform the fitting, NOT
-the *Fit* button on the individual *FitPage*'s.
-
-Unlike in single fit mode, the results of batch fits are not returned to
-the *BatchPage*. Instead, a spreadsheet-like :ref:`Grid_Window` will appear.
-
-If you want to visually check a graph of a particular fit, click on the name of
-a *Data set* in the *Grid Window* and then click the *View Fits* button. The
-data and the model fit will be displayed. If you select mutliple data sets they
-will all appear on one graph.
-
-.. image:: view_button.bmp
-
-*NB: In theory, returning to the BatchPage and changing the name of the I(Q)*
-*data source should also work, but at the moment whilst this does change the*
-*data set displayed it always superimposes the 'theory' corresponding to the*
-*starting parameters.*
-
-If you select a 'Chi2' value and click the *View Fits* button a graph of the
-residuals for that data set is displayed. Again, if you select multiple 'Chi2'
-values then all the residuals data will appear on one graph. Also see
-:ref:`Assessing_Fit_Quality`.
-
-Chain Fitting
-^^^^^^^^^^^^^
-
-By default, the *same* parameter values copied from the initial single fit into
-the *BatchPage* will be used as the starting parameters for all batch fits. It
-is, however, possible to get *SasView* to use the results of a fit to a preceding
-data set as the starting parameters for the next fit in the sequence. This
-variation of batch fitting is called *Chain Fitting*, and will considerably speed
-up model-fitting if you have lots of very similar data sets where a few parameters
-are gradually changing. Do not use chain fitting on disparate data sets.
-
-To use chain fitting, select *Chain Fitting* under *Fitting* in the menu bar. It
-toggles on/off, so selecting it again will switch back to normal batch fitting.
-
-.. _Grid_Window:
-
-Grid Window
-^^^^^^^^^^^
-
-The *Grid Window* provides an easy way to view the results from batch fitting.
-It will be displayed automatically when a batch fit completes, but may be
-opened at any time by selecting *Show Grid Window* under *View* in the menu
-bar.
-
-.. image:: restore_batch_window.bmp
-
-Once a batch fit is completed, all model parameters are displayed but *not*
-their uncertainties. To view the uncertainties, click on a given column then
-go to *Edit* in the menu bar, select *Insert Column Before* and choose the
-required data from the list. An empty column can be inserted in the same way.
-
-To remove a column from the grid, click on the column header and choose
-*Remove Column* under *Edit* in the menu bar. The same functionality also
-allows you to re-order columns.
-
-*NB: You cannot insert/remove/re-order the rows in the Grid Window.*
-
-All of the above functions are also available by right-clicking on a column
-label.
-
-.. image:: edit_menu.bmp
-
-*NB: If there is an existing Grid Window and another batch fit is performed,*
-*an additional 'Table' tab will be added to the Grid Window.*
-
-The parameter values in the *currently selected* table of the *Grid Window*
-can be output to a CSV file by choosing *Save As* under *File* in the (*Grid*
-*Window*) menu bar. The default filename includes the date and time that the
-batch fit was performed.
-
-Saved CSV files can be reloaded by choosing *Open* under *File* in the *Grid*
-*Window* menu bar. The loaded parameters will appear in a new table tab.
-
-.. image:: file_menu.bmp
-
-*NB: Saving the Grid Window does not save any experimental data, residuals*
-*or actual model fits. Consequently if you reload a saved CSV file the*
-*ability to View Fits will be lost.*
-
-Parameter Plots
-^^^^^^^^^^^^^^^
-
-Any column of *numeric* parameter values can be plotted against another using
-the *Grid Window*. Simply select one column at the time and click the *Add*
-button next to the required *X/Y-axis Selection Range* text box. When both
-the X and Y axis boxes have been completed, click the *Plot* button.
-
-When the *Add* button is clicked, *SasView* also automatically completes the
-*X/Y-axis Label* text box with the heading from Row 1 of the selected table,
-but different labels and units can be entered manually.
-
-.. image:: plot_button.bmp
-
-The *X/Y-axis Selection Range* can be edited manually. The text control box
-recognises the operators +, -, \*, /, or 'pow', and allows the following
-types of expression :
-
- 1) if an axis label range is a function of 1 or more *columns*, write
- this type of expression
-
- constant1 * column_name1 [minimum row index : maximum row index]
- operator constant2 * column_name2 [minimum row index : maximum row index]
-
- Example: radius [2 : 5] -3 * scale [2 : 5]
-
- 2) if only some *values* of a given column are needed but the range between
- the first row and the last row used is not continuous, write this type of
- expression
-
- column_name1 [minimum row index1 : maximum row index1] , column_name1
- [minimum row index2 : maximum row index2]
-
- Example: radius [2 : 5] , radius [10 : 25]
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-.. note:: This help document was last changed by Steve King, 04Jun2015
Index: cs/sphinx-docs/source/user/sasgui/perspectives/fitting/mag_help.rst
===================================================================
--- docs/sphinx-docs/source/user/sasgui/perspectives/fitting/mag_help.rst (revision 49148bbc34832e06f4f05e8e4c4c32c0da92d133)
+++ (revision )
@@ -1,107 +1,0 @@
-.. mag_help.rst
-
-.. This is a port of text from the original SasView html help file to ReSTructured text
-.. by S King, ISIS, during SasView CodeCamp-III in Feb 2015.
-
-.. |inlineimage004| image:: sm_image004.gif
-.. |inlineimage005| image:: sm_image005.gif
-.. |inlineimage008| image:: sm_image008.gif
-.. |inlineimage009| image:: sm_image009.gif
-.. |inlineimage010| image:: sm_image010.gif
-.. |inlineimage011| image:: sm_image011.gif
-.. |inlineimage012| image:: sm_image012.gif
-.. |inlineimage018| image:: sm_image018.gif
-.. |inlineimage019| image:: sm_image019.gif
-
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Polarisation/Magnetic Scattering
---------------------------------
-
-Magnetic scattering is implemented in five (2D) models
-
-* *SphereModel*
-* *CoreShellModel*
-* *CoreMultiShellModel*
-* *CylinderModel*
-* *ParallelepipedModel*
-
-In general, the scattering length density (SLD, = |beta|) in each region where the
-SLD is uniform, is a combination of the nuclear and magnetic SLDs and, for polarised
-neutrons, also depends on the spin states of the neutrons.
-
-For magnetic scattering, only the magnetization component, *M*\ :sub:`perp`,
-perpendicular to the scattering vector *Q* contributes to the the magnetic
-scattering length.
-
-.. image:: mag_vector.bmp
-
-The magnetic scattering length density is then
-
-.. image:: dm_eq.gif
-
-where |gamma| = -1.913 is the gyromagnetic ratio, |mu|\ :sub:`B` is the
-Bohr magneton, *r*\ :sub:`0` is the classical radius of electron, and |sigma|
-is the Pauli spin.
-
-Assuming that incident neutrons are polarized parallel (+) and anti-parallel (-)
-to the *x'* axis, the possible spin states after the sample are then
-
-No spin-flips (+ +) and (- -)
-
-Spin-flips (+ -) and (- +)
-
-.. image:: M_angles_pic.bmp
-
-If the angles of the *Q* vector and the spin-axis (*x'*) to the *x*-axis are |phi|
-and |theta|\ :sub:`up`, respectively, then, depending on the spin state of the
-neutrons, the scattering length densities, including the nuclear scattering
-length density (|beta|\ :sub:`N`) are
-
-.. image:: sld1.gif
-
-when there are no spin-flips, and
-
-.. image:: sld2.gif
-
-when there are, and
-
-.. image:: mxp.gif
-
-.. image:: myp.gif
-
-.. image:: mzp.gif
-
-.. image:: mqx.gif
-
-.. image:: mqy.gif
-
-Here, *M*\ :sub:`0x`, *M*\ :sub:`0y` and *M*\ :sub:`0z` are the x, y and z components
-of the magnetization vector given in the laboratory xyz frame given by
-
-.. image:: m0x_eq.gif
-
-.. image:: m0y_eq.gif
-
-.. image:: m0z_eq.gif
-
-and the magnetization angles |theta|\ :sub:`M` and |phi|\ :sub:`M` are defined in
-the figure above.
-
-The user input parameters are:
-
-=========== ================================================================
- M0_sld = *D*\ :sub:`M` *M*\ :sub:`0`
- Up_theta = |theta|\ :sub:`up`
- M_theta = |theta|\ :sub:`M`
- M_phi = |phi|\ :sub:`M`
- Up_frac_i = (spin up)/(spin up + spin down) neutrons *before* the sample
- Up_frac_f = (spin up)/(spin up + spin down) neutrons *after* the sample
-=========== ================================================================
-
-*Note:* The values of the 'Up_frac_i' and 'Up_frac_f' must be in the range 0 to 1.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-.. note:: This help document was last changed by Steve King, 02May2015
Index: cs/sphinx-docs/source/user/sasgui/perspectives/fitting/new_model.bmp
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--- docs/sphinx-docs/source/user/sasgui/perspectives/fitting/new_model.bmp (revision a8787f980df2e3bfd3935ed2068c2a794216858e)
+++ (revision )
@@ -1,1 +1,0 @@
-Unexpected error. File contents could not be restored from local history during undo/redo.
Index: cs/sphinx-docs/source/user/sasgui/perspectives/fitting/optimizer.rst
===================================================================
--- docs/sphinx-docs/source/user/sasgui/perspectives/fitting/optimizer.rst (revision e81f6dd2af94c55ce5859c21a6236d505e4b0d8f)
+++ (revision )
@@ -1,769 +1,0 @@
-.. _optimizer-guide:
-
-*******************
-Optimizer Selection
-*******************
-
-Bumps has a number of different optimizers available, each with its own
-control parameters:
-
-* :ref:`fit-lm`
-* :ref:`fit-amoeba`
-* :ref:`fit-dream`
-* :ref:`fit-de`
-* :ref:`fit-newton`
-* :ref:`fit-rl` [experimental]
-* :ref:`fit-ps` [experimental]
-* :ref:`fit-pt` [experimental]
-
-In general there is a trade-off between convergence
-rate and robustness, with the fastest algorithms most likely to find a
-local minimum rather than a global minimum. The gradient descent algorithms
-(:ref:`fit-lm`, :ref:`fit-newton`) tend to be fast but they will find local
-minima only, while the population algorithms (:ref:`fit-dream`, :ref:`fit-de`)
-are more robust and likely slower. :ref:`fit-amoeba` is somewhere between,
-with a small population keeping the search local but more robust than the
-gradient descent algorithms.
-
-Each algorithm has its own set of control parameters for adjusting the
-search process and the stopping conditions. The same option may mean
-slightly different things to different optimizers. The bumps package
-provides a dialog box for selecting the optimizer and its options
-when running the fit wx application. This only includes the common options
-for the most useful optimizers. For full control, the fit will need to
-be run from the command line interface or through a python script.
-
-For parameter uncertainty, most algorithms use the covariance matrix at
-the optimum to estimate an uncertainty ellipse. This is okay for a
-preliminary analysis, but only works reliably for weakly correlated parameters.
-For full uncertainty analysis, :ref:`fit-dream` uses a random walk to explore
-the parameter space near the minimum, showing pair-wise correlations
-amongst the parameter values. In order for :ref:`fit-dream` to return the
-correct uncertainy, the function to be optimized should be a conditional
-probability density, with *nllf* as the negative log likelihood function
-of seeing point $x$ in the parameter space. Other functions
-can be fitted, but uncertainty estimates will be meaningless.
-
-Most algorithms have been adapted to run in parallel at least to some degree.
-The implementation is not heavily tuned, either in terms of minimizing the
-overhead per function evaluation or for distributing the problem across
-multiple processors. If the theory function is implemented in parallel,
-then the optimizer should be run in serial. Mixed mode is also possible
-when running on a cluster with a multi-threaded theory function. In this
-case, only one theory function will be evaluated on each cluster node, but
-the optimizer will distribute the parameters values to the cluster nodes
-in parallel. Do not run serial algorithms (:ref:`fit-lm`, :ref:`fit-newton`) on
-a cluster.
-
-We have included a number of optimizers in Bumps that did not perform
-particularly well on our problem sets. However, they may be perfect
-for your problem, so we have left them in the package for you to explore.
-They are not available in the GUI selection.
-
-.. _fit-lm:
-
-Levenberg-Marquardt
-===================
-
-.. image:: fit-lm.png
- :alt: Levenberg-Marquardt option screen.
- :align: left
-
-The Levenberg-Marquardt algorithm has been
-the standard method for non-linear data fitting. As a gradient descent
-trust region method, it starts at the initial value of the function and
-steps in the direction of the derivative until it reaches the minimum.
-Set up as an explicit minimization of the sum of square differences between
-theory and model, it uses a numerical approximation of the Jacobian matrix
-to set the step direction and an adaptive algorithm to set the size of
-the trust region.
-
-When to use
------------
-
-Use this method when you have a reasonable fit near the minimum, and
-you want to get the best possible value. This can then be used as the starting
-point for uncertainty analysis using :ref:`fit-dream`. This method requires
-that the problem definition includes a *residuals* method, but this should
-always be true when fitting data.
-
-When modeling the results of an experiment, the best fit value is an
-accident of the measurement. Redo the same measurement, and the slightly
-different values you measure will lead to a different best fit. The
-important quantity to report is the credible interval covering
-68% (1-\ $\sigma$) or 95% (2-\ $\sigma$\ ) of the range of
-parameter values that are somewhat consistent with the data.
-
-This method uses *lmfit* from *scipy*, and does not run in parallel.
-
-Options
--------
-
-*Steps* is the number of gradient steps to take. Each step requires
-a calculation of the Jacobian matrix to determine the direction. This
-needs $2 m n$ function evaluations, where $n$ is the number of parameters and
-each function is evaluated and $m$ data points (assuming center point
-formula for finite difference estimate of the derivative). The resulting
-linear equation is then solved, but for small $n$ and expensive function
-evaluation this overhead can be ignored. Use ``--steps=n`` from
-the command line.
-
-*f(x) tolerance* and *x tolerance* are used to determine when
-the fit has reached the point where no significant improvement is expected.
-If the function value does not improve significantly within the step, or
-the step is too short, then the fit will terminate. Use ``--ftol=v`` and
-``--xtol=v`` from the command line.
-
-From the command line, ``--starts=n`` will automatically restart the algorithm
-after it has converged so that a slightly better value can be found. If
-``--keep_best`` is included then restart will use a value near the minimum,
-otherwise it will restart the fit from a random point in the parameter space.
-
-Use ``--fit=lm`` to select the Levenberg-Marquardt fitter from the command line.
-
-References
-----------
-
-.. [Levenberg1944]
- Levenberg, K.
- *Quarterly Journal of Applied Mathmatics*
- 1944, II (2), 164â168.
-
-.. [Marquardt1963]
- Marquardt, D. W.
- *Journal of the Society for Industrial and Applied Mathematics*
- 1963, 11 (2), 431â441.
- DOI: `10.1137/0111030 `_
-
-.. _fit-amoeba:
-
-Nelder-Mead Simplex
-===================
-
-.. image:: fit-amoeba.png
- :alt: Nelder-Mead Simplex option screen.
- :align: left
-
-The Nelder-Mead downhill simplex algorithm is a robust optimizer which
-does not require the function to be continuous or differentiable.
-It uses the relative values of the function at the corners of a
-simplex (an n-dimensional triangle) to decide which points of the simplex
-to update. It will take the worst value and try moving it inward or
-outward, or reflect it through the centroid of the remaining values
-stopping if it finds a better value. If none of these values are
-better, then it will shrink the simplex and start again. The name
-amoeba comes from the book *Numerical Recipes* [Press1992]_ wherein they
-describe the search as acting like an amoeba, squeezing through narrow valleys
-as it makes its way down to the minimum.
-
-When to use
------------
-
-Use this method as a first fit to your model. If your fitting function
-is well behaved with few local minima this will give a quick estimate of
-the model, and help you decide if the model needs to be refined. If your
-function is poorly behaved, you will need to select a good initial value
-before fitting, or use a more robust method such
-as :ref:`fit-de` or :ref:`fit-dream`.
-
-The uncertainty reported comes from a numerical derivative estimate at the
-minimum.
-
-This method requires a series of function updates, and does not benefit
-much from running in parallel.
-
-Options
--------
-
-*Steps* is the simplex update iterations to perform. Most updates
-require one or two function evaluations, but shrinking the simplex evaluates
-every value in the simplex. Use ``--steps=n`` from the command line.
-
-*Starts* tells the optimizer to restart a given number of times.
-Each time it restarts it uses a random starting point. Use
-``--starts=n`` from the command line.
-
-*Simplex radius* is the initial size of the simplex, as a portion of
-the bounds defining the parameter space. If a parameter is unbounded, then
-the radius will be treated as a portion of the parameter value. Use
-``--radius=n`` from the command line.
-
-*x tolerance* and *f(x) tolerance* are used to determine when the
-fit has reached the point where no significant improvement is expected.
-If the simplex is tiny (that is, the corners are close to each other) and
-flat (that is, the values at the corners are close to each other),
-then the fit will terminate. Use ``--xtol=v`` and ``--ftol=v`` from
-the command line.
-
-From the command line, use ``--keep_best`` so that restarts are centered on a
-value near the minimum rather than restarting from a random point within the
-parameter bounds.
-
-Use ``--fit=amoeba`` to select the Nelder-Mead simplex fitter from the
-command line.
-
-References
-----------
-
-.. [Nelder1965]
- Nelder, J. A.; Mead, R.
- *The Computer Journal*
- 1965, 7 (4), 308â313.
- DOI: `10.1093/comjnl/7.4.308 `_
-
-.. [Press1992]
- Press, W. H.; Flannery, B. P.; Teukolsky, S. A.; Vetterling, W. T.
- In *Numerical Recipes in C: The Art of Scientific Computing, Second Edition*;
- Cambridge University Press: Cambridge; New York, 1992; pp 408â412.
-
-
-.. _fit-newton:
-
-Quasi-Newton BFGS
-=================
-
-.. image:: fit-newton.png
- :alt: Quasi-Newton BFGS option screen.
- :align: left
-
-Broyden-Fletcher-Goldfarb-Shanno is a gradient descent method which uses the
-gradient to determine the step direction and an approximation of the Hessian
-matrix to estimate the curvature and guess a step size. The step is further
-refined with a one-dimensional search in the direction of the gradient.
-
-When to use
------------
-
-Like :ref:`fit-lm`, this method converges quickly to the minimum. It does
-not assume that the problem is in the form of a sum of squares and does not
-require a *residuals* method.
-
-The $n$ partial derivatives are computed in parallel.
-
-Options
--------
-
-*Steps* is the number of gradient steps to take. Each step requires
-a calculation of the Jacobian matrix to determine the direction. This
-needs $2 m n$ function evaluations, where $n$ is the number of parameters and
-each function is evaluated and $m$ data points (assuming center point
-formula for finite difference estimate of the derivative). The resulting
-linear equation is then solved, but for small $n$ and expensive function
-evaluation this overhead can be ignored.
-Use ``--steps=n`` from the command line.
-
-*Starts* tells the optimizer to restart a given number of times.
-Each time it restarts it uses a random starting point.
-Use ``--starts=n`` from the command line.
-
-*f(x) tolerance* and *x tolerance* are used to determine when
-the fit has reached the point where no significant improvement is expected.
-If the function is small or the step is too short then the fit
-will terminate. Use ``--ftol=v`` and ``--xtol=v`` from the command line.
-
-From the command line, ``--keep_best`` uses a value near the previous minimum
-when restarting instead of using a random value within the parameter bounds.
-
-Use ``--fit=newton`` to select BFGS from the commandline.
-
-References
-----------
-
-.. [Dennis1987]
- Dennis, J. E.; Schnabel, R. B.
- *Numerical Methods for Unconstrained Optimization and Nonlinear Equations*;
- Society for Industrial and Applied Mathematics: Philadelphia, 1987.
-
-
-.. _fit-de:
-
-Differential Evolution
-======================
-
-.. image:: fit-de.png
- :alt: Differential Evolution option screen.
- :align: left
-
-Differential evolution is a population based algorithm which uses differences
-between points as a guide to selecting new points. For each member of the
-population a pair of points is chosen at random, and a difference vector is
-computed. This vector is scaled, and a random subset of its components are
-added to the current point based on crossover ratio. This new point is
-evaluated, and if its value is lower than the current point, it replaces
-it in the population. There are many variations available within DE that
-have not been exposed in Bumps. Interested users can modify
-:class:`bumps.fitters.DEFit` and experiment with different crossover and
-mutation algorithms, and perhaps add them as command line options.
-
-Differential evolution is a robust directed search strategy. Early in the
-search, when the population is disperse, the difference vectors are large
-and the search remains broad. As the search progresses, more of the
-population goes into the valleys and eventually all the points end up in
-local minima. Now the differences between random pairs will often be small
-and the search will become more localized.
-
-The population is initialized according to the prior probability distribution
-for each each parameter. That is, if the parameter is bounded, it will use
-a uniform random number generate within the bounds. If it is unbounded, it
-will use a uniform value in [0,1]. If the parameter corresponds to the result
-of a previous measurement with mean $\mu$ and standard deviation $\sigma$,
-then the initial values will be pulled from a gaussian random number generator.
-
-When to use
------------
-
-Convergence with differential evolution will be slower, but more robust.
-
-Each update will evaluate $k$ points in parallel, where $k$ is the size
-of the population.
-
-Options
--------
-
-*Steps* is the number of iterations. Each step updates each member
-of the population. The population size scales with the number of fitted
-parameters. Use ``--steps=n`` from the command line.
-
-*Population* determines the size of the population. The number of
-individuals, $k$, is equal to the number of fitted parameters times the
-population scale factor. Use ``--pop=k`` from the command line.
-
-*Crossover ratio* determines what proportion of the dimensions to update
-at each step. Smaller values will likely lead to slower convergence, but
-more robust results. Values must be between 0 and 1. Use ``--CR=v`` from
-the command line.
-
-*Scale* determines how much to scale each difference vector before adding
-it to the candidate point. The selected mutation algorithm chooses a scale
-factor uniformly in $[0,F]$. Use ``--F=v`` from the command line.
-
-*f(x) tolerance* and *x tolerance* are used to determine when the
-fit has reached the point where no significant improvement is expected.
-If the population is flat (that is, the minimum and maximum values are
-within tolerance) and tiny (that is, all the points are close to each
-other) then the fit will terminate. Use ``ftol=v`` and ``xtol=v`` from the
-command line.
-
-Use ``--fit=de`` to select diffrential evolution from the commandline.
-
-References
-----------
-
-.. [Storn1997]
- Storn, R.; Price, K.
- *Journal of Global Optimization*
- 1997, 11 (4), 341â359.
- DOI: `10.1023/A:1008202821328 `_
-
-
-
-.. _fit-dream:
-
-DREAM
-=====
-
-.. image:: fit-dream.png
- :alt: DREAM option screen.
- :align: left
-
-DREAM is a population based algorithm like differential evolution, but
-instead of only keeping individuals which improve each generation, it
-will sometimes keep individuals which get worse. Although it is not
-fast and does not give the very best value for the function, we have
-found it to be a robust fitting engine which will give a good value given
-enough time.
-
-The progress of each individual in the population from generation to
-generation can considered a Markov chain, whose transition probability
-is equal to the probability of taking the step times the probability
-that it keeps the step based on the difference in value between the points.
-By including a purely random stepper with some probability, the detailed
-balance condition is preserved, and the Markov chain converges onto
-the underlying equilibrium distribution. If the theory function represents
-the conditional probability of selecting each point in the parameter
-space, then the resulting chain is a random draw from the posterior
-distribution.
-
-This means that the DREAM algorithm can be used to determine the parameter
-uncertainties. Unlike the hessian estimate at the minimum that is
-used to report uncertainties from the other fitters, the resulting
-uncertainty need not gaussian. Indeed, the resulting distribution can
-even be multi-modal. Fits to measured data using theory functions that
-have symmetric solutions have shown all equivalent solutions with approximately
-equal probability.
-
-When to use
------------
-
-Use DREAM when you need a robust fitting algorithm. It takes longer but
-it does an excellent job of exploring different minima and getting close
-to the global optimum.
-
-Use DREAM when you want a detailed analysis of the parameter uncertainty.
-
-Like differential evolution, DREAM will evaluate $k$ points in parallel,
-where $k$ is the size of the population.
-
-.. _option-burn:
-
-Options
--------
-
-*Samples* is the number of points to be drawn from the Markov chain.
-To estimate the 68% interval to two digits of precision, at least
-1e5 (or 100,000) samples are needed. For the 95% interval, 1e6
-(or 1,000,000) samples are needed. The default 1e4 samples
-gives a rough approximation of the uncertainty relatively quickly.
-Use ``--samples=n`` from the command line.
-
-*Burn-in Steps* is the number of iterations to required for the Markov
-chain to converge to the equilibrium distribution. If the fit ends
-early, the tail of the burn will be saved to the start of the steps.
-Use ``--burn=n`` from the command line.
-
-*Population* determines the size of the population. The number of
-individuals, $k$, is equal to the number of fitted parameters times the
-population scale factor. Use ``--pop=k`` from the command line.
-
-*Initializer* determines how the population will be initialized.
-The options are as follows:
-
- *eps* (epsilon ball), in which the entire initial population is chosen
- at random from within a tiny hypersphere centered about the initial point
-
- *lhs* (latin hypersquare), which chops the bounds within each dimension
- in $k$ equal sized chunks where $k$ is the size of the population and
- makes sure that each parameter has at least one value within each chunk
- across the population.
-
- *cov* (covariance matrix), in which the uncertainty is estimated using
- the covariance matrix at the initial point, and points are selected
- at random from the corresponding gaussian ellipsoid
-
- *random* (uniform random), in which the points are selected at random
- within the bounds of the parameters
-
-Use ``--init=type`` from the command line.
-
-
-*Thinning* is the amount of thinning to use when collecting the
-population. If the fit is somewhat stuck, with most steps not improving
-the fit, then you will need to thin the population to get proper
-statistics. Use ``--thin=k`` from the command line.
-
-*Calculate entropy*, if true, computes the entropy for the fit. This is
-an estimate of the amount of information in the data. Use ``--entropy``
-from the command line.
-
-*Steps*, if not zero, determines the number of iterations to use for
-drawing samples after burn in. Each iteration updates the full population,
-which is (population x number of fitted parameters) points. This option
-is available for compatibility; it is more useful to set the number of
-samples directly. Use ``--steps=n`` from the command line.
-
-Use ``--fit=dream`` to select DREAM from the commandline.
-
-Output
-------
-
-DREAM produces a number of different outputs, and there are a number of
-things to check before using its reported uncertainty values. The main
-goal of selecting ``--burn=n`` is to wait long enough to reach the
-equilibrium distribution.
-
-.. figure:: dream-incomplete.png
- :alt: example of incomplete fit
-
- This DREAM fit is incomplete, as can be seen on all four plots. The
- *Convergence* plot is still decreasing, *Parameter Trace* plot does not
- show random mixing of Markov chain values, the *Correlations* plots are
- fuzzy and mostly empty, the *Uncertainty* plot shows black histograms
- (indicating that there are a few stray values far away from the best) and
- green maximum likelihood spikes not matching the histogram (indicating
- that the region around the best value has not been adequately explored).
-
-.. figure:: dream-complete.png
- :alt: example of a completed fit
-
- This DREAM fit completed successfully. The *Convergence* plot is flat,
- the *Parameter Trace* plot is flat and messy, the *Correlateions* plots
- show nice blobs (and a bit of correlation between the *M1.radius* parameter
- and the *M1.radius.width* parameter), and the uncertainty plots show
- a narrow range of -log(P) values in the mostly brown histograms and
- a good match to the green constrained maximum likelihood line.
-
-For each parameter in the fit, DREAM finds the mean, median and best value,
-as well as the 68% and 95% credible intervals. The mean value is
-defined as $\int x P(x) dx$, which is just the expected value of the
-probability distribution for the parameter. The median value is the 50%
-point in the probability distribution, and the best value is the maximum
-likelihood value seen in the random walk. The credible intervals are the
-central intervals which capture 68% and 95% of the parameter values
-respectively. You need approximately 100,000 samples to get two digits of
-precision on the 68% interval, and 1,000,000 samples for the 95% interval.
-
-.. table:: Example fit output
-
- = =============== ============ ======== ======== ================= =================
- # Parameter mean median best [ 68% interval] [ 95% interval]
- = =============== ============ ======== ======== ================= =================
- 1 M1.background 0.059925(41) 0.059924 0.059922 [0.05988 0.05997] [0.05985 0.06000]
- 2 M1.radius 2345.3(15) 2345.234 2345.174 [2343.83 2346.74] [2342.36 2348.29]
- 3 M1.radius.width 0.00775(41) 0.00774 0.00777 [ 0.0074 0.0081] [ 0.0070 0.0086]
- 4 M1.scale 0.21722(20) 0.217218 0.217244 [0.21702 0.21743] [0.21681 0.21761]
- = =============== ============ ======== ======== ================= =================
-
-The *Convergence* plot shows the range of $\chi^2$ values in the population
-for each iteration. The band shows the 68% of values around the median, and
-the solid line shows the minimum value. If the distribution has reached
-equilibrium, then convergence graph should be roughly flat, with little
-change in the minimum value throughout the graph. If there is no convergence,
-then the remaining plots don't mean much.
-
-The *Correlations* plot shows cross correlation between each pair of
-parameters. If the parameters are completely uncorrelated then the boxes
-should contain circles. Diagonals indicate strong correlation. Square
-blocks indicate that the fit is not sensitive to one of the parameters.
-The range plotted on the correlation plot is determined by the 95% interval
-of the data. The individual correlation plots are too small to show the
-range of values for the parameters. These can instead be read from the
-*Uncertainty* plot for each parameter, which covers the same range of values
-and indicates 68% and 95% intervals. If there are some chains that are
-wandering around away from the minimum, then the plot will look fuzzy, and
-not have a nice blob in the center. If a correlation plot has multiple blobs,
-then there are multiple minima in your problem space, usually because there
-are symmetries in the problem definition. For example, a model fitting
-$x + a^2$ will have identical solutions for $\pm\,a$.
-
-The *Uncertainty* plot shows histograms for each fitted parameter generated
-from the values for that parameter across all chains. Within each histogram
-bar the values are sorted and displayed as a gradient from black to copper,
-with black values having the lowest $\chi^2$ and copper values having the
-highest. The resulting histogram should be dark brown, with a black hump
-in the center and light brown tips. If there are large lumps of light brown,
-or excessive black then its likely that the optimizer did not converge. The
-green line over the histogram shows the best value seen within each
-histogram bin (the maximum likelihood given $p_k == x$).
-With enough samples and proper convergence, it should roughly follow the
-outline of the histogram. The yellow band in the center of the plot
-represents the 68% interval for the data. The histogram cuts off at 95%.
-These values along with the median are shown as labels along the x axis.
-The green asterisk represents the best value, the green *E* the mean value
-and the vertical green line the median value. If the fit is not sensitive
-to a parameter, or if two parameters are strongly correlated, the parameter
-histogram will show a box rather than a hump. Spiky shapes (either in the
-histogram or the maximum likelihood line) indicate lack of convergence or
-maybe not enough steps. A chopped histograms indicates that the range for
-that parameter is too small.
-
-The *Parameter Trace* plot is diagnostic for models which have poor mixing.
-In this cases no matter how the parameter values are changing, they are
-landing on much worse values for the $\chi^2$. This can happen if the
-problem is highly constrained with many tight and twisty values.
-
-The *Data and Theory* plot should show theory and data lining up pretty well,
-with the theory overlaying about 2/3 of the error bars on the data
-(1-\ $\sigma$ = 68%). The *Residuals* plot shows the difference between
-theory and data divided by uncertainty. The residuals should be 2/3 within
-[-1, 1], They should not show any structure, such as humps where the theory
-misses the data for long stretches. This indicates some feature missing
-from the model, or a lack of convergence to the best model.
-
-If entropy is requested, then bumps will show the total number of bits of
-information in the fit. This derives from the entropy term:
-
-.. math:
-
- S = \int_\Theta p(\Theta) \log p(\Theta) d\Theta
-
-Using entropy and simulation we hope to be able to make experiment
-planning decisions in a way that maximizes information, by estimating
-whether it is better to measure more precisely or to measure different
-but related values and fit them with shared parameters.
-
-
-References
-----------
-
-.. [Vrugt2009]
- Vrugt, J. A.; Ter Braak, C. J. F.; Diks, C. G. H.; Robinson, B. A.;
- Hyman, J. M.; Higdon, D.
- *International Journal of Nonlinear Sciences and Numerical Simulation*
- 2009, 10 (3), 273â290.
- DOI: `10.1515/IJNSNS.2009.10.3.273 `_
-
-.. [Kramer2010]
- Kramer, A.; Hasenauer, J.; Allgower, F.; Radde, N.
- *In 2010 IEEE International Conference on Control Applications (CCA)*
- 2010; pp 493â498.
- DOI: `10.1109/CCA.2010.5611198 `_
-
-.. [JCGM2008]
- JCGM.
- *Evaluation of measurement data â Supplement 1 to the âGuide to the
- expression of uncertainty in measurementâ â Propagation of distributions
- using a Monte Carlo method*; Joint Committee for Guides in Metrology,
- JCGM 101:2008; Geneva, Switzerland, 2008; p 90.
- ``_
-
-
-
-.. _fit-ps:
-
-Particle Swarm
-==============
-
-Inspired by bird flocking behaviour, the particle swarm algorithm is a
-population-based method which updates an individual according to its
-momentum and a force toward the current best fit parameter values. We
-did not explore variations of this algorithm in any detail.
-
-When to use
------------
-
-Particle swarm performed well enough in our low dimensional test problems,
-but made little progress when more fit parameters were added.
-
-The population updates can run in parallel, but the tiny population size
-limits the amount of parallelism.
-
-Options
--------
-
-``--steps=n`` is the number of iterations. Each step updates each member
-of the population. The population size scales with the number of fitted
-parameters.
-
-``--pop=k`` determines the size of the population. The number of
-individuals, $k$, is equal to the number of fitted parameters times the
-population scale factor. The default scale factor is 1.
-
-Use ``--fit=ps`` to select particle swarm from the commandline.
-
-Add a few more lines
-
-References
-----------
-
-.. [Kennedy1995]
- Kennedy, J.; Eberhart, R.
- Particle Swarm Optimization
- *Proceedings of IEEE International Conference on Neural Networks. IV.*
- 1995; pp 1942â1948.
- DOI: `10.1109/ICNN.1995.48896 `_
-
-
-.. _fit-rl:
-
-Random Lines
-============
-
-Most of the population based algorithms ignore the value of the function
-when choosing the points in the next iteration. Random lines is a new
-style of algorithm which fits a quadratic model to a selection from the
-population, and uses that model to propose a new point in the next
-generation of the population. The hope is that the method will inherit
-the robustness of the population based algorithms as well as the rapid
-convergence of the newton descent algorithms.
-
-When to use
------------
-
-Random lines works very well for some of our test problems, showing
-rapid convergence to the optimum, but on other problems it makes
-very little progress.
-
-The population updates can run in parallel.
-
-Options
--------
-
-``--steps=n`` is the number of iterations. Each step updates each member
-of the population. The population size scales with the number of fitted
-parameters.
-
-``--pop=k`` determines the size of the population. The number of
-individuals, $k$, is equal to the number of fitted parameters times the
-population scale factor. The default scale factor is 0.5.
-
-``--CR=v`` is the crossover ratio, determining what proportion of the
-dimensions to update at each step. Values must be between 0 and 1.
-
-``--starts=n`` tells the optimizer to restart a given number of times.
-Each time it restarts it uses a random starting point.
-
-``--keep_best`` uses a value near the previous minimum when restarting
-instead of using a random value within the parameter bounds. This option is
-not available in the options dialog.
-
-Use ``--fit=rl`` to select random lines from the commandline.
-
-References
-----------
-
-.. [Sahin2013]
-
- Sahin, I.
- *An International Journal of Optimization and Control: Theories & Applications (IJOCTA)*
- 2013, 3 (2), 111â119.
-
-
-
-.. _fit-pt:
-
-Parallel Tempering
-==================
-
-Parallel tempering is an MCMC algorithm for uncertainty analysis. This
-version runs at multiple temperatures simultaneously, with chains at high
-temperature able to more easily jump between minima and chains at low
-temperature to fully explore the minima. Like :ref:`fit-dream` it has a
-differential evolution stepper, but this version uses the chain history
-as the population rather than maintaining a population at each temperature.
-
-This is an experimental algorithm which does not yet perform well.
-
-When to use
------------
-
-When complete, parallel tempering should be used for problems with widely
-spaced local minima which dream cannot fit.
-
-Options
--------
-
-``--steps=n`` is the number of iterations to include in the Markov
-chain. Each iteration updates the full population. The population size
-scales with the number of fitted parameters.
-
-``--burn=n`` is the number of iterations to required for the Markov
-chain to converge to the equilibrium distribution. If the fit ends
-early, the tail of the burn will be saved to the start of the steps.
-
-``--CR=v`` is the differential evolution crossover ratio to use when
-computing step size and direction. Use a small value to step through the
-dimensions one at a time, or a large value to step through all at once.
-
-``-nT=k``, ``-Tmin=v`` and ``--Tmax=v`` specify a log-spaced initial
-distribution of temperatures. The default is 25 points between
-0.1 and 10. :ref:`fit-dream` runs at a fixed temperature of 1.0.
-
-Use ``--fit=pt`` to select parallel tempering from the commandline.
-
-References
-----------
-
-.. [Swendsen1986]
- Swendsen, R. H.; Wang J. S.
- Replica Monte Carlo simulation of spin glasses
- *Physical Review Letters*
- 1986, 57, 2607-2609
-
-
-..
- SNOBFIT (fit=snobfit) attempts to construct a locally quadratic model of
- the entire search space. While promising because it can begin to offer
- some guarantees that the search is complete given reasonable assumptions
- about the fitting surface, initial trials did not perform well and the
- algorithm has not yet been tuned to our problems.
-
Index: cs/sphinx-docs/source/user/sasgui/perspectives/fitting/pd_help.rst
===================================================================
--- docs/sphinx-docs/source/user/sasgui/perspectives/fitting/pd_help.rst (revision 49148bbc34832e06f4f05e8e4c4c32c0da92d133)
+++ (revision )
@@ -1,194 +1,0 @@
-.. pd_help.rst
-
-.. This is a port of the original SasView html help file to ReSTructured text
-.. by S King, ISIS, during SasView CodeCamp-III in Feb 2015.
-
-.. |inlineimage004| image:: sm_image004.gif
-.. |inlineimage005| image:: sm_image005.gif
-.. |inlineimage008| image:: sm_image008.gif
-.. |inlineimage009| image:: sm_image009.gif
-.. |inlineimage010| image:: sm_image010.gif
-.. |inlineimage011| image:: sm_image011.gif
-.. |inlineimage012| image:: sm_image012.gif
-.. |inlineimage018| image:: sm_image018.gif
-.. |inlineimage019| image:: sm_image019.gif
-
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Polydispersity Distributions
-----------------------------
-
-With some models SasView can calculate the average form factor for a population
-of particles that exhibit size and/or orientational polydispersity. The resultant
-form factor is normalized by the average particle volume such that
-
-*P(q) = scale* * \ / *V + bkg*
-
-where F is the scattering amplitude and the \<\> denote an average over the size
-distribution.
-
-Users should note that this computation is very intensive. Applying polydispersion
-to multiple parameters at the same time, or increasing the number of *Npts* values
-in the fit, will require patience! However, the calculations are generally more
-robust with more data points or more angles.
-
-SasView uses the term *PD* for a size distribution (and not to be confused with a
-molecular weight distributions in polymer science) and the term *Sigma* for an
-angular distribution.
-
-The following five distribution functions are provided:
-
-* *Rectangular Distribution*
-* *Gaussian Distribution*
-* *Lognormal Distribution*
-* *Schulz Distribution*
-* *Array Distribution*
-
-These are all implemented in SasView as *number-average* distributions.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Rectangular Distribution
-^^^^^^^^^^^^^^^^^^^^^^^^
-
-The Rectangular Distribution is defined as
-
-.. image:: pd_image001.png
-
-where *xmean* is the mean of the distribution, *w* is the half-width, and *Norm* is a
-normalization factor which is determined during the numerical calculation.
-
-Note that the standard deviation and the half width *w* are different!
-
-The standard deviation is
-
-.. image:: pd_image002.png
-
-whilst the polydispersity is
-
-.. image:: pd_image003.png
-
-.. image:: pd_image004.jpg
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Gaussian Distribution
-^^^^^^^^^^^^^^^^^^^^^
-
-The Gaussian Distribution is defined as
-
-.. image:: pd_image005.png
-
-where *xmean* is the mean of the distribution and *Norm* is a normalization factor
-which is determined during the numerical calculation.
-
-The polydispersity is
-
-.. image:: pd_image003.png
-
-
-.. image:: pd_image006.jpg
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Lognormal Distribution
-^^^^^^^^^^^^^^^^^^^^^^
-
-The Lognormal Distribution is defined as
-
-.. image:: pd_image007.png
-
-where |mu|\ =ln(*xmed*), *xmed* is the median value of the distribution, and
-*Norm* is a normalization factor which will be determined during the numerical
-calculation.
-
-The median value for the distribution will be the value given for the respective
-size parameter in the *Fitting Perspective*, for example, radius = 60.
-
-The polydispersity is given by |sigma|
-
-.. image:: pd_image008.png
-
-For the angular distribution
-
-.. image:: pd_image009.png
-
-The mean value is given by *xmean*\ =exp(|mu|\ +p\ :sup:`2`\ /2). The peak value
-is given by *xpeak*\ =exp(|mu|-p\ :sup:`2`\ ).
-
-.. image:: pd_image010.jpg
-
-This distribution function spreads more, and the peak shifts to the left, as *p*
-increases, requiring higher values of Nsigmas and Npts.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Schulz Distribution
-^^^^^^^^^^^^^^^^^^^
-
-The Schulz distribution is defined as
-
-.. image:: pd_image011.png
-
-where *xmean* is the mean of the distribution and *Norm* is a normalization factor
-which is determined during the numerical calculation, and *z* is a measure of the
-width of the distribution such that
-
-z = (1-p\ :sup:`2`\ ) / p\ :sup:`2`
-
-The polydispersity is
-
-.. image:: pd_image012.png
-
-Note that larger values of PD might need larger values of Npts and Nsigmas.
-For example, at PD=0.7 and radius=60 |Ang|, Npts>=160 and Nsigmas>=15 at least.
-
-.. image:: pd_image013.jpg
-
-For further information on the Schulz distribution see:
-M Kotlarchyk & S-H Chen, *J Chem Phys*, (1983), 79, 2461.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Array Distribution
-^^^^^^^^^^^^^^^^^^
-
-This user-definable distribution should be given as as a simple ASCII text file
-where the array is defined by two columns of numbers: *x* and *f(x)*. The *f(x)*
-will be normalized by SasView during the computation.
-
-Example of what an array distribution file should look like:
-
-==== =====
- 30 0.1
- 32 0.3
- 35 0.4
- 36 0.5
- 37 0.6
- 39 0.7
- 41 0.9
-==== =====
-
-SasView only uses these array values during the computation, therefore any mean
-value of the parameter represented by *x* present in the *Fitting Perspective*
-will be ignored.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Note about DLS polydispersity
-^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
-
-Many commercial Dynamic Light Scattering (DLS) instruments produce a size
-polydispersity parameter, sometimes even given the symbol *p*! This parameter is
-defined as the relative standard deviation coefficient of variation of the size
-distribution and is NOT the same as the polydispersity parameters in the Lognormal
-and Schulz distributions above (though they all related) except when the DLS
-polydispersity parameter is <0.13.
-
-For more information see:
-S King, C Washington & R Heenan, *Phys Chem Chem Phys*, (2005), 7, 143
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-.. note:: This help document was last changed by Steve King, 01May2015
Index: cs/sphinx-docs/source/user/sasgui/perspectives/fitting/plot_button.bmp
===================================================================
--- docs/sphinx-docs/source/user/sasgui/perspectives/fitting/plot_button.bmp (revision a8787f980df2e3bfd3935ed2068c2a794216858e)
+++ (revision )
@@ -1,1 +1,0 @@
-Unexpected error. File contents could not be restored from local history during undo/redo.
Index: cs/sphinx-docs/source/user/sasgui/perspectives/fitting/residuals_help.rst
===================================================================
--- docs/sphinx-docs/source/user/sasgui/perspectives/fitting/residuals_help.rst (revision 49148bbc34832e06f4f05e8e4c4c32c0da92d133)
+++ (revision )
@@ -1,64 +1,0 @@
-.. residuals_help.rst
-
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-.. _Assessing_Fit_Quality:
-
-Assessing Fit Quality
----------------------
-
-When performing model-fits to some experimental data it is helpful to be able to
-gauge how good an individual fit is, how it compares to a fit of the *same model*
-*to another set of data*, or how it compares to a fit of a *different model to the*
-*same data*.
-
-One way is obviously to just inspect the graph of the experimental data and to
-see how closely (or not!) the 'theory' calculation matches it. But *SasView*
-also provides two other measures of the quality of a fit:
-
-* |chi|\ :sup:`2` (or 'Chi2'; pronounced 'chi-squared')
-* *Residuals*
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Chi2
-^^^^
-
-Chi2 is a statistical parameter that quantifies the differences between an observed
-data set and an expected dataset (or 'theory').
-
-*SasView* actually returns this parameter normalized to the number of data points,
-*Npts* such that
-
- *Chi2/Npts* = { SUM[(*Y_i* - *Y_theory_i*)^2 / (*Y_error_i*)^2] } / *Npts*
-
-This differs slightly from what is sometimes called the 'reduced chi-squared'
-because it does not take into account the number of fitting parameters (to
-calculate the number of 'degrees of freedom'), but the 'normalized chi-squared'
-and the 'reduced chi-squared' are very close to each other when *Npts* >> number of
-parameters.
-
-For a good fit, *Chi2/Npts* tends to 0.
-
-*Chi2/Npts* is sometimes referred to as the 'goodness-of-fit' parameter.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Residuals
-^^^^^^^^^
-
-A residual is the difference between an observed value and an estimate of that
-value, such as a 'theory' calculation (whereas the difference between an observed
-value and its *true* value is its error).
-
-*SasView* calculates 'normalized residuals', *R_i*, for each data point in the
-fit:
-
- *R_i* = (*Y_i* - *Y_theory_i*) / (*Y_err_i*)
-
-For a good fit, *R_i* ~ 0.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-.. note:: This help document was last changed by Steve King, 08Jun2015
Index: cs/sphinx-docs/source/user/sasgui/perspectives/fitting/sm_help.rst
===================================================================
--- docs/sphinx-docs/source/user/sasgui/perspectives/fitting/sm_help.rst (revision 49148bbc34832e06f4f05e8e4c4c32c0da92d133)
+++ (revision )
@@ -1,220 +1,0 @@
-.. sm_help.rst
-
-.. This is a port of the original SasView html help file to ReSTructured text
-.. by S King, ISIS, during SasView CodeCamp-III in Feb 2015.
-
-.. |inlineimage004| image:: sm_image004.gif
-.. |inlineimage005| image:: sm_image005.gif
-.. |inlineimage008| image:: sm_image008.gif
-.. |inlineimage009| image:: sm_image009.gif
-.. |inlineimage010| image:: sm_image010.gif
-.. |inlineimage011| image:: sm_image011.gif
-.. |inlineimage012| image:: sm_image012.gif
-.. |inlineimage018| image:: sm_image018.gif
-.. |inlineimage019| image:: sm_image019.gif
-
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Smearing Functions
-==================
-
-Sometimes it will be necessary to correct reduced experimental data for the
-physical effects of the instrumental geometry in use. This process is called
-*desmearing*. However, calculated/simulated data - which by definition will be
-perfect/exact - can be *smeared* to make it more representative of what might
-actually be measured experimentally.
-
-SasView provides the following three smearing algorithms:
-
-* *Slit Smearing*
-* *Pinhole Smearing*
-* *2D Smearing*
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Slit Smearing
--------------
-
-**This type of smearing is normally only encountered with data from X-ray Kratky**
-**cameras or X-ray/neutron Bonse-Hart USAXS/USANS instruments.**
-
-The slit-smeared scattering intensity is defined by
-
-.. image:: sm_image002.gif
-
-where *Norm* is given by
-
-.. image:: sm_image003.gif
-
-**[Equation 1]**
-
-The functions |inlineimage004| and |inlineimage005|
-refer to the slit width weighting function and the slit height weighting
-determined at the given *q* point, respectively. It is assumed that the weighting
-function is described by a rectangular function, such that
-
-.. image:: sm_image006.gif
-
-**[Equation 2]**
-
-and
-
-.. image:: sm_image007.gif
-
-**[Equation 3]**
-
-so that |inlineimage008| |inlineimage009| for |inlineimage010| and *u*\ .
-
-Here |inlineimage011| and |inlineimage012| stand for
-the slit height (FWHM/2) and the slit width (FWHM/2) in *q* space.
-
-This simplifies the integral in Equation 1 to
-
-.. image:: sm_image013.gif
-
-**[Equation 4]**
-
-which may be solved numerically, depending on the nature of |inlineimage011| and |inlineimage012| .
-
-Solution 1
-^^^^^^^^^^
-
-**For** |inlineimage012| **= 0 and** |inlineimage011| **= constant.**
-
-.. image:: sm_image016.gif
-
-For discrete *q* values, at the *q* values of the data points and at the *q*
-values extended up to *q*\ :sub:`N`\ = *q*\ :sub:`i` + |inlineimage011| the smeared
-intensity can be approximately calculated as
-
-.. image:: sm_image017.gif
-
-**[Equation 5]**
-
-where |inlineimage018| = 0 for *I*\ :sub:`s` when *j* < *i* or *j* > *N-1*.
-
-Solution 2
-^^^^^^^^^^
-
-**For** |inlineimage012| **= constant and** |inlineimage011| **= 0.**
-
-Similar to Case 1
-
-|inlineimage019| for *q*\ :sub:`p` = *q*\ :sub:`i` - |inlineimage012| and *q*\ :sub:`N` = *q*\ :sub:`i` + |inlineimage012|
-
-**[Equation 6]**
-
-where |inlineimage018| = 0 for *I*\ :sub:`s` when *j* < *p* or *j* > *N-1*.
-
-Solution 3
-^^^^^^^^^^
-
-**For** |inlineimage011| **= constant and** |inlineimage011| **= constant.**
-
-In this case, the best way is to perform the integration of Equation 1
-numerically for both slit height and slit width. However, the numerical
-integration is imperfect unless a large number of iterations, say, at
-least 10000 by 10000 for each element of the matrix *W*, is performed.
-This is usually too slow for routine use.
-
-An alternative approach is used in SasView which assumes
-slit width << slit height. This method combines Solution 1 with the
-numerical integration for the slit width. Then
-
-.. image:: sm_image020.gif
-
-**[Equation 7]**
-
-for *q*\ :sub:`p` = *q*\ :sub:`i` - |inlineimage012| and *q*\ :sub:`N` = *q*\ :sub:`i` + |inlineimage012|
-
-where |inlineimage018| = 0 for *I*\ :sub:`s` when *j* < *p* or *j* > *N-1*.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Pinhole Smearing
-----------------
-
-**This is the type of smearing normally encountered with data from synchrotron**
-**SAXS cameras and SANS instruments.**
-
-The pinhole smearing computation is performed in a similar fashion to the slit-
-smeared case above except that the weight function used is a Gaussian. Thus
-Equation 6 becomes
-
-.. image:: sm_image021.gif
-
-**[Equation 8]**
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-2D Smearing
------------
-
-The 2D smearing computation is performed in a similar fashion to the 1D pinhole
-smearing above except that the weight function used is a 2D elliptical Gaussian.
-Thus
-
-.. image:: sm_image022.gif
-
-**[Equation 9]**
-
-In Equation 9, *x*\ :sub:`0` = *q* cos(|theta|), *y*\ :sub:`0` = *q* sin(|theta|), and
-the primed axes, are all in the coordinate rotated by an angle |theta| about
-the z-axis (see the figure below) so that *x'*\ :sub:`0` = *x*\ :sub:`0` cos(|theta|) +
-*y*\ :sub:`0` sin(|theta|) and *y'*\ :sub:`0` = -*x*\ :sub:`0` sin(|theta|) +
-*y*\ :sub:`0` cos(|theta|). Note that the rotation angle is zero for a x-y symmetric
-elliptical Gaussian distribution. The *A* is a normalization factor.
-
-.. image:: sm_image023.gif
-
-Now we consider a numerical integration where each of the bins in |theta| and *R* are
-*evenly* (this is to simplify the equation below) distributed by |bigdelta|\ |theta|
-and |bigdelta|\ R, respectively, and it is further assumed that *I(x',y')* is constant
-within the bins. Then
-
-.. image:: sm_image024.gif
-
-**[Equation 10]**
-
-Since the weighting factor on each of the bins is known, it is convenient to
-transform *x'-y'* back to *x-y* coordinates (by rotating it by -|theta| around the
-*z* axis).
-
-Then, for a polar symmetric smear
-
-.. image:: sm_image025.gif
-
-**[Equation 11]**
-
-where
-
-.. image:: sm_image026.gif
-
-while for a *x-y* symmetric smear
-
-.. image:: sm_image027.gif
-
-**[Equation 12]**
-
-where
-
-.. image:: sm_image028.gif
-
-The current version of the SasView uses Equation 11 for 2D smearing, assuming
-that all the Gaussian weighting functions are aligned in the polar coordinate.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Weighting & Normalization
--------------------------
-
-In all the cases above, the weighting matrix *W* is calculated on the first call
-to a smearing function, and includes ~60 *q* values (finely and evenly binned)
-below (>0) and above the *q* range of data in order to smear all data points for
-a given model and slit/pinhole size. The *Norm* factor is found numerically with the
-weighting matrix and applied on the computation of *I*\ :sub:`s`.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-.. note:: This help document was last changed by Steve King, 01May2015
Index: cs/sphinx-docs/source/user/sasgui/perspectives/fitting/view_button.bmp
===================================================================
--- docs/sphinx-docs/source/user/sasgui/perspectives/fitting/view_button.bmp (revision a8787f980df2e3bfd3935ed2068c2a794216858e)
+++ (revision )
@@ -1,1 +1,0 @@
-Unexpected error. File contents could not be restored from local history during undo/redo.
Index: cs/sphinx-docs/source/user/sasgui/perspectives/invariant/invariant_help.rst
===================================================================
--- docs/sphinx-docs/source/user/sasgui/perspectives/invariant/invariant_help.rst (revision 9bbc0746d460d36edd233363e4474810ed181b3a)
+++ (revision )
@@ -1,122 +1,0 @@
-.. invariant_help.rst
-
-.. This is a port of the original SasView html help file to ReSTructured text
-.. by S King, ISIS, during SasView CodeCamp-III in Feb 2015.
-
-Invariant Calculation
-=====================
-
-Description
------------
-
-The scattering, or Porod, invariant (Q*\) is a model-independent quantity that
-can be easily calculated from scattering data.
-
-For two phase systems, the scattering invariant is defined as the integral of
-the square of the wave transfer (Q) multiplied by the scattering cross section
-over the full range of Q from zero to infinity, that is
-
-.. image:: image001.gif
-
-where *g = q* for pinhole geometry (SAS) and *g = q*\ :sub:`v` (the slit height) for
-slit geometry (USAS).
-
-The worth of Q*\ is that it can be used to determine the volume fraction and
-the specific area of a sample. Whilst these quantities are useful in their own
-right they can also be used in further analysis.
-
-The difficulty with using Q*\ arises from the fact that experimental data is
-never measured over the range 0 =< *Q* =< infinity. At best, combining USAS and
-WAS data might cover the range 1e-5 =< *Q* =< 10 1/\ |Ang| . Thus it is usually
-necessary to extrapolate the experimental data to low and high *Q*. For this
-
-High-*Q* region (>= *Qmax* in data)
-
-* The power law function *C*/*Q*\ :sup:`4` is used where the constant
- *C* (= 2.\ |pi|\ .(\ |bigdelta|\ |rho|\ ).\ *Sv*\ ) is to be found by fitting part of data
- within the range *Q*\ :sub:`N-m` to *Q*\ :sub:`N` (where m < N).
-
-Low-*Q* region (<= *Qmin* in data)
-
-* The Guinier function *I0.exp(-Rg*\ :sup:`2`\ *Q*\ :sup:`2`\ */3)* where *I0*
- and *Rg* are obtained by fitting as for the high-*Q* region above.
- Alternatively a power law can be used.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Using invariant analysis
-------------------------
-
-1) Select *Invariant* from the *Analysis* menu on the SasView toolbar.
-
-2) Load some data with the *Data Explorer*.
-
-3) Select a dataset and use the *Send To* button on the *Data Explorer* to load
- the dataset into the *Invariant* panel.
-
-4) Use the *Customised Input* boxes on the *Invariant* panel to subtract
- any background, specify the contrast (i.e. difference in SLDs - this must be
- specified for the eventual value of Q*\ to be on an absolute scale), or to
- rescale the data.
-
-5) Adjust the extrapolation range as necessary. In most cases the default
- values will suffice.
-
-6) Click the *Compute* button.
-
-7) To include a lower and/or higher Q range, check the relevant *Enable
- Extrapolate* check boxes.
-
- If power law extrapolations are chosen, the exponent can be either held
- fixed or fitted. The number of points, Npts, to be used for the basis of the
- extrapolation can also be specified.
-
-8) If the value of Q*\ calculated with the extrapolated regions is invalid, a
- red warning will appear at the top of the *Invariant* panel.
-
- The details of the calculation are available by clicking the *Details*
- button in the middle of the panel.
-
-.. image:: image005.gif
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Parameters
-----------
-
-Volume Fraction
-^^^^^^^^^^^^^^^
-
-The volume fraction |phi| is related to Q*\ by
-
-.. image:: image002.gif
-
-where |bigdelta|\ |rho| is the SLD contrast.
-
-.. image:: image003.gif
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Specific Surface Area
-^^^^^^^^^^^^^^^^^^^^^
-
-The specific surface area *Sv* is related to Q*\ by
-
-.. image:: image004.gif
-
-where *Cp* is the Porod constant.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Reference
----------
-
-O. Glatter and O. Kratky
-Chapter 2 in *Small Angle X-Ray Scattering*
-Academic Press, New York, 1982
-
-http://physchem.kfunigraz.ac.at/sm/
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-.. note:: This help document was last changed by Steve King, 01May2015
Index: cs/sphinx-docs/source/user/sasgui/perspectives/invariant/report_template.html
===================================================================
--- docs/sphinx-docs/source/user/sasgui/perspectives/invariant/report_template.html (revision 49148bbc34832e06f4f05e8e4c4c32c0da92d133)
+++ (revision )
@@ -1,201 +1,0 @@
-
-
-
-
-
-
-
-
-%s
-%s
-
-
- Input
-parameters
-
-
-
- Parameter
- |
-
- Value
- |
-
- Unit
- |
-
-
-
- scale
- |
-
- %s
- |
-
- |
-
-
-
- porod constant
- |
-
- %s
- |
-
- |
-
-
-
- background
- |
-
- %s
- |
- cm-1
- |
-
-
-
- contrast
- |
-
- %s
- |
-
- A-2
- |
-
-
- Extrapolation
-
-
-
- %s
- |
-
- %s
- |
-
-
-
- npts low = %s
- |
- npts high = %s
- |
-
-
-
- %s
- |
-
- %s
- |
-
-
- Outputs
-
-
-
- Parameter
- |
-
-
- |
-
- Value
- |
-
- Unit
- |
-
-
-
- invariant (Q*)
- |
-
- low Q extrapolation
- |
-
- %s
- |
-
- (cmA)-1
- |
-
-
-
- data
- |
-
- %s
- |
-
- (cmA)-1
- |
-
-
-
- high Q extrapolation
- |
-
- %s
- |
-
- (cmA)-1
- |
-
-
-
- total
- |
-
- %s
- |
-
- (cmA)-1
- |
-
-
-
- volume fraction
- |
-
-
- |
-
- %s
- |
-
-
- |
-
-
-
- specific surface
- |
-
-
- |
-
- %s
- |
-
-
- |
-
-
-
-
-
-
Plot
-
-
Invariant Computation
-
Data: "%s"
-
-
-
-
-
-
-
-
Index: cs/sphinx-docs/source/user/sasgui/perspectives/pr/pr_help.rst
===================================================================
--- docs/sphinx-docs/source/user/sasgui/perspectives/pr/pr_help.rst (revision 5f5c5965f23ac2cbcb5f353269eb3c3db1c065a0)
+++ (revision )
@@ -1,57 +1,0 @@
-.. pr_help.rst
-
-.. This is a port of the original SasView html help file to ReSTructured text
-.. by S King, ISIS, during SasView CodeCamp-III in Feb 2015.
-
-P(r) Inversion Perspective
-==========================
-
-Description
------------
-
-This tool calculates a real-space distance distribution function, *P(r)*, using
-the inversion approach (Moore, 1908).
-
-*P(r)* is set to be equal to an expansion of base functions of the type
-
- |bigphi|\_n(r) = 2.r.sin(|pi|\ .n.r/D_max)
-
-The coefficient of each base function in the expansion is found by performing
-a least square fit with the following fit function
-
- |chi|\ :sup:`2` = |bigsigma|\ :sub:`i` [ I\ :sub:`meas`\ (Q\ :sub:`i`\ ) - I\ :sub:`th`\ (Q\ :sub:`i`\ ) ] :sup:`2` / (Error) :sup:`2` + Reg_term
-
-where I\ :sub:`meas`\ (Q) is the measured scattering intensity and
-I\ :sub:`th`\ (Q) is the prediction from the Fourier transform of the *P(r)*
-expansion.
-
-The *Reg_term* term is a regularization term set to the second derivative
-d\ :sup:`2`\ *P(r)* / dr\ :sup:`2` integrated over *r*. It is used to produce a
-smooth *P(r)* output.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Using the perspective
----------------------
-
-The user must enter
-
-* *Number of terms*: the number of base functions in the P(r) expansion.
-
-* *Regularization constant*: a multiplicative constant to set the size of
- the regularization term.
-
-* *Maximum distance*: the maximum distance between any two points in the
- system.
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-Reference
----------
-
-P.B. Moore
-*J. Appl. Cryst.*, 13 (1980) 168-175
-
-.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-
-.. note:: This help document was last changed by Steve King, 01May2015
Index: docs/sphinx-docs/source/user/working.rst
===================================================================
--- docs/sphinx-docs/source/user/working.rst (revision c43953efb2e4acc613c7ebd6174b01e2351ffced)
+++ docs/sphinx-docs/source/user/working.rst (revision 578a11d713c4de75748022b934a4e7d5668a4f7e)
@@ -19,2 +19,4 @@
Computations with a GPU
+ Converting SANS to SESANS
+
Index: sasview/local_config.py
===================================================================
--- sasview/local_config.py (revision c1fdf8485e681ba1145937521615515e6c3be688)
+++ sasview/local_config.py (revision 06707b6b2e4dd621c3eaf74b9ba711b509755205)
@@ -44,10 +44,10 @@
'''This work benefited from the use of the SasView application, originally developed under NSF Award
DMR-0520547. SasView also contains code developed with funding from the EU Horizon 2020 research
-and innovation programme under the SINE2020 project Grant No 654000.'''
+and innovation programme under the SINE2020 project Grant No 654000 and by Adam Washington.'''
_acknowledgement = \
'''This work was originally developed as part of the DANSE project funded by the US NSF under Award DMR-0520547, but is currently maintained by a
collaboration between UTK, UMD, NIST, ORNL, ISIS, ESS, ILL and ANSTO. SasView also contains code developed with funding from the EU Horizon 2020
-research and innovation programme under the SINE2020 project (Grant No 654000).'''
+research and innovation programme under the SINE2020 project (Grant No 654000) and by Adam Washington (corfunc-py).'''
_homepage = "http://www.sasview.org"
Index: sasview/test/1d_data/10wtAOT_Reline_120_reduced.pdh
===================================================================
--- sasview/test/1d_data/10wtAOT_Reline_120_reduced.pdh (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
+++ sasview/test/1d_data/10wtAOT_Reline_120_reduced.pdh (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
@@ -0,0 +1,827 @@
+Reline 120 30C 2h background
+SAXS BOX
+ 748 0 0 0 0 0 0 0
+ 0.000000E+00 2.612000E+02 0.000000E+00 1.000000E+00 1.542000E-01
+ 3.000000E+01 5.639055E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ 7.264400E-02 7.477405E+05 3.255599E+06
+ 7.924800E-02 4.727034E+05 1.989750E+06
+ 8.585200E-02 3.870881E+05 1.569471E+06
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+ 1.254800E-01 2.503688E+05 7.865314E+05
+ 1.320800E-01 1.752766E+05 5.498633E+05
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+ 1.452900E-01 1.499086E+05 4.512008E+05
+ 1.518900E-01 1.462096E+05 4.258513E+05
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+
+
+
+ n_m^-1
+ SCATTERING_VECTOR
+
+
+ u_m^-2
+ COUNTS_PER_AREA
+
+
+ Concentration
+ 0
+ -1
+ g*l^-1
+ CONCENTRATION_MASS
+
+
+ Absorption
+ 1
+ -1
+ u_m^-2
+ COUNTS_PER_AREA
+
+
+ InternalScalingFactor
+ 1
+ -1
+ none
+ NONE
+
+
+ SampleDetector
+ 261.2
+ -1
+ m_m
+ DISTANCE
+
+
+ CounterSlitLength
+ 5.63905460856387
+ -1
+ n_m^-1
+ SCATTERING_VECTOR
+
+
+ Temperature
+ 30
+ -1
+ degC
+ TEMPERATURE
+
+
+ DetectorRadius
+ 260
+ -1
+ m_m
+ DISTANCE
+
+
+ Wavelength
+ 0.1542
+ -1
+ n_m
+ WAVELENGTH
+
+
+ GammaRatio
+ 0
+ -1
+ none
+ NONE
+
+
Index: sasview/test/1d_data/APS_DND-CAT.TXT
===================================================================
--- sasview/test/1d_data/APS_DND-CAT.TXT (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
+++ sasview/test/1d_data/APS_DND-CAT.TXT (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
@@ -0,0 +1,734 @@
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Index: sasview/test/1d_data/APS_X.TXT
===================================================================
--- sasview/test/1d_data/APS_X.TXT (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
+++ sasview/test/1d_data/APS_X.TXT (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
@@ -0,0 +1,537 @@
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Index: sasview/test/1d_data/APS_Y.TXT
===================================================================
--- sasview/test/1d_data/APS_Y.TXT (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
+++ sasview/test/1d_data/APS_Y.TXT (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
@@ -0,0 +1,537 @@
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Index: sview/test/1d_data/A_Raw_Example-1.omf
===================================================================
--- sasview/test/1d_data/A_Raw_Example-1.omf (revision bbb8a56d753ce6da1c8c38b8712e120b99b3158a)
+++ (revision )
@@ -1,16036 +1,0 @@
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-# Title: /home/kathryn/oommf12a4pre-20091216/KLK_Items/manyspheres-Oxs_MinDriver-Magnetization-01-0002868.omf
-# Desc: Oxs vector field output
-# Desc: MIF source file: /home/kathryn/oommf12a4pre-20091216/KLK_Items/OrderedCubesPlain16.mif
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-# Desc: Stage simulation time: 0 s
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-# End: Data Text
-# End: Segment
Index: sasview/test/1d_data/Anton-Paar_PDH.txt
===================================================================
--- sasview/test/1d_data/Anton-Paar_PDH.txt (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
+++ sasview/test/1d_data/Anton-Paar_PDH.txt (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
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+ 4.495100E+00 6.275927E-03 3.185618E-03
+ 4.501700E+00 7.080504E-03 3.459141E-03
+
+
+
+ n_m^-1
+ SCATTERING_VECTOR
+
+
+ u_m^-2
+ COUNTS_PER_AREA
+
+
+ Concentration
+ 0
+ -1
+ g*l^-1
+ CONCENTRATION_MASS
+
+
+ Absorption
+ 1
+ -1
+ u_m^-2
+ COUNTS_PER_AREA
+
+
+ DC
+ 369.34777433293397
+ 8.47926696924501
+ u_m^-2
+ COUNTS_PER_AREA
+
+
+ InternalScalingFactor
+ 1.3737093580186209E-05
+ 8.7271499887024812E-08
+ none
+ NONE
+
+
+ Normalization Factor
+ 72795.602225667069
+ 462.45044239748808
+ u_m^-2
+ COUNTS_PER_AREA
+
+
+ SampleDetector
+ 261.2
+ -1
+ m_m
+ DISTANCE
+
+
+ CounterSlitLength
+ 1.55757776118539
+ -1
+ n_m^-1
+ SCATTERING_VECTOR
+
+
+ Temperature
+ 25
+ -1
+ degC
+ TEMPERATURE
+
+
+ DetectorRadius
+ 260
+ -1
+ m_m
+ DISTANCE
+
+
+ Wavelength
+ 0.1542
+ -1
+ n_m
+ WAVELENGTH
+
+
+ GammaRatio
+ 0
+ -1
+ none
+ NONE
+
+
Index: sasview/test/1d_data/FIT2D_I.TXT
===================================================================
--- sasview/test/1d_data/FIT2D_I.TXT (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
+++ sasview/test/1d_data/FIT2D_I.TXT (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
@@ -0,0 +1,931 @@
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Index: sasview/test/1d_data/FIT2D_Q.TXT
===================================================================
--- sasview/test/1d_data/FIT2D_Q.TXT (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
+++ sasview/test/1d_data/FIT2D_Q.TXT (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
@@ -0,0 +1,931 @@
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Index: sasview/test/1d_data/ISIS_83404.TXT
===================================================================
--- sasview/test/1d_data/ISIS_83404.TXT (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
+++ sasview/test/1d_data/ISIS_83404.TXT (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
@@ -0,0 +1,126 @@
+ LOQ Tue 20-FEB-2001 13:46 SAMPLE: 83404 EMPTY CAN: 83387 used /FLAT
+ Wav 2.20 > 10.00 Phi -90.0 > 90.0 Rad 53.0 > 750.0 Scaled* 1.015
+ 121 0 0 0 1 121 0
+ 0 0 0 0
+ 3 (F12.5,2E16.6)
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Index: sasview/test/1d_data/ISIS_98929.TXT
===================================================================
--- sasview/test/1d_data/ISIS_98929.TXT (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
+++ sasview/test/1d_data/ISIS_98929.TXT (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
@@ -0,0 +1,145 @@
+ LOQ Wed 4-JUN-2003 14:21 SAMPLE: 98929 EMPTY CAN: 98931 used /FLAT
+ Wav 2.20 > 10.00 Phi 45.0 > 180.0 Rad 38.0 > 419.0 Scaled* 0.970
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+ 0 0 0 0
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+ 0.28300 1.658738E-01 2.224221E-01
+ 0.28500 1.619386E-01 1.022965E+00
Index: sasview/test/1d_data/Z83000.I1D
===================================================================
--- sasview/test/1d_data/Z83000.I1D (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
+++ sasview/test/1d_data/Z83000.I1D (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
@@ -0,0 +1,6 @@
+ISIS_83404.TXT
+
+ 121 1 1 1 0 0 0 0 0 1
+Z83001.I1D
+ 121 1 1 1 0 0 0 0 0 0
+Z83002.I1D
Index: sasview/test/1d_data/Z83000.QAX
===================================================================
--- sasview/test/1d_data/Z83000.QAX (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
+++ sasview/test/1d_data/Z83000.QAX (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
@@ -0,0 +1,4 @@
+ISIS_83404.TXT
+
+ 121 1 1 1 0 0 0 0 0 0
+Z83001.QAX
Index: sasview/test/1d_data/Z83001.I1D
===================================================================
--- sasview/test/1d_data/Z83001.I1D (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
+++ sasview/test/1d_data/Z83001.I1D (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
@@ -0,0 +1,16 @@
+÷ŸBó_åAR ±AnËAðíAR~eAçUAIWFApéø>Fö>(î>ñüí>Ÿí>5$ë>oPê>òë>Šè>0Šä>ÆÇâ>v^á>£ß>!}Þ>dÞ>ºóà>àâß>
+â>á>%æ>@ã>8ä>¡%Ý>^Û>¯O×>ÆÄÕ>~Ð>%5Õ>ŸøÚ>Ì(Ú>UÉÚ>
+ÛØ>çÖÙ>Íå>
+.æ>ã>gá>=Ú>taÐ>_Ž>©œ¬>
Index: sasview/test/1d_data/Z83002.I1D
===================================================================
--- sasview/test/1d_data/Z83002.I1D (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
+++ sasview/test/1d_data/Z83002.I1D (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
@@ -0,0 +1,18 @@
+ûO?«R¬>ÑfK>Ä:>ó=`bÊ=Íû°=ÒŽ=1,=-G==âv=Ô=j=-_=iÀU=ýŠM=/
+I=Y«A=¹<=c«4=¥³.=WŒ'=<=î
+=QW=÷æ="ÿœ=@ÎÂ=ËþÏ=
Index: sasview/test/1d_data/Z98000.I1D
===================================================================
--- sasview/test/1d_data/Z98000.I1D (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
+++ sasview/test/1d_data/Z98000.I1D (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
@@ -0,0 +1,6 @@
+ISIS_98929.TXT
+
+ 140 1 1 1 0 0 0 0 0 1
+Z98001.I1D
+ 140 1 1 1 0 0 0 0 0 0
+Z98002.I1D
Index: sasview/test/1d_data/Z98000.QAX
===================================================================
--- sasview/test/1d_data/Z98000.QAX (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
+++ sasview/test/1d_data/Z98000.QAX (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
@@ -0,0 +1,4 @@
+ISIS_98929.TXT
+
+ 140 1 1 1 0 0 0 0 0 0
+Z98001.QAX
Index: sasview/test/README.txt
===================================================================
--- sasview/test/README.txt (revision d4c88e243ade0d79a40e1f9e3073b0321b8ff045)
+++ sasview/test/README.txt (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
@@ -1,3 +1,13 @@
-Test data sets are included as a convenience to our users. The data sets are organized based on their data structure; 1D data, 2D data, SASVIEW saved states, and data in formats that are not yet implemented but are in the works for future versions.
-1D data sets have at least two columns of data with I(abs. units) on the y-axis and Q on the x-axis. 2D data sets are data sets that give the deduced intensity for each detector pixel. Depending on the file extension, uncertainty and meta data may also be available.
+Test data sets are included as a convenience to our users. The data sets are organized based on their data structure; 1D data (ie, I(Q)), 2D data (ie, I(Qx,Qy)), coordinate data (eg, PDB files), image data (eg, TIFF files), SasView saved states, SESANS data, and data in formats that are not yet implemented but which are in the works for future releases.
+
+1D data sets EITHER a) have at least two columns of data with I(abs. units) on the y-axis and Q on the x-axis, OR b) have I and Q in separate files. Data in the latter format need to be converted to a single file format with the File Converter tool before SasView will analyse them.
+
+2D data sets are data sets that give the deduced intensity for each detector pixel. Depending on the file extension, uncertainty and metadata may also be available.
+
+Coordinate data sets are designed to be read by the Generic Scattering Calculator tool.
+
+Image data sets are designed to be read by the Image Viewer tool.
+
Save states are projects and analyses saved by the SASVIEW program. A single analysis file contains the data and parameters for a single fit (.fit), p(r) inversion (.pr), or invariant calculation (.inv). A project file (.svs) contains the results for every active analysis.
+
+SESANS data sets primarily contain the neutron polarisation as a function of the spin-echo length.
Index: sasview/test/coordinate_data/A_Raw_Example-1.omf
===================================================================
--- sasview/test/coordinate_data/A_Raw_Example-1.omf (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
+++ sasview/test/coordinate_data/A_Raw_Example-1.omf (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
@@ -0,0 +1,16036 @@
+# OOMMF: rectangular mesh v1.0
+# Segment count: 1
+# Begin: Segment
+# Begin: Header
+# Title: /home/kathryn/oommf12a4pre-20091216/KLK_Items/manyspheres-Oxs_MinDriver-Magnetization-01-0002868.omf
+# Desc: Oxs vector field output
+# Desc: MIF source file: /home/kathryn/oommf12a4pre-20091216/KLK_Items/OrderedCubesPlain16.mif
+# Desc: Iteration: 2868, State id: 363758
+# Desc: Stage: 1, Stage iteration: 0
+# Desc: Stage simulation time: 0 s
+# Desc: Total simulation time: -2 s
+# meshtype: rectangular
+# meshunit: m
+# xbase: 1.0000000000000001e-09
+# ybase: 1.0000000000000001e-09
+# zbase: 1.0000000000000001e-09
+# xstepsize: 2.0000000000000001e-09
+# ystepsize: 2.0000000000000001e-09
+# zstepsize: 2.0000000000000001e-09
+# xnodes: 40
+# ynodes: 40
+# znodes: 10
+# xmin: 0
+# ymin: 0
+# zmin: 0
+# xmax: 8.0000000000000002e-08
+# ymax: 8.0000000000000002e-08
+# zmax: 2e-08
+# valueunit: A/m
+# valuemultiplier: 1
+# ValueRangeMinMag: 499999.99999999988
+# ValueRangeMaxMag: 500000.00000000017
+# End: Header
+# Begin: Data Text
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+# End: Data Text
+# End: Segment
Index: sasview/test/coordinate_data/diamond.pdb
===================================================================
--- sasview/test/coordinate_data/diamond.pdb (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
+++ sasview/test/coordinate_data/diamond.pdb (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
@@ -0,0 +1,623 @@
+HEADER WRS Dia A= 4.242640687
+COMPND ZnS
+ATOM 1 C ??? 1 0.000 0.000 0.000
+ATOM 2 C ??? 1 4.243 0.000 0.000
+ATOM 3 C ??? 1 8.485 0.000 0.000
+ATOM 4 C ??? 1 12.728 0.000 0.000
+ATOM 5 C ??? 1 16.971 0.000 0.000
+ATOM 6 C ??? 1 0.000 4.243 0.000
+ATOM 7 C ??? 1 4.243 4.243 0.000
+ATOM 8 C ??? 1 8.485 4.243 0.000
+ATOM 9 C ??? 1 12.728 4.243 0.000
+ATOM 10 C ??? 1 16.971 4.243 0.000
+ATOM 11 C ??? 1 0.000 8.485 0.000
+ATOM 12 C ??? 1 4.243 8.485 0.000
+ATOM 13 C ??? 1 8.485 8.485 0.000
+ATOM 14 C ??? 1 12.728 8.485 0.000
+ATOM 15 C ??? 1 16.971 8.485 0.000
+ATOM 16 C ??? 1 0.000 12.728 0.000
+ATOM 17 C ??? 1 4.243 12.728 0.000
+ATOM 18 C ??? 1 8.485 12.728 0.000
+ATOM 19 C ??? 1 12.728 12.728 0.000
+ATOM 20 C ??? 1 16.971 12.728 0.000
+ATOM 21 C ??? 1 0.000 16.971 0.000
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+ATOM 23 C ??? 1 8.485 16.971 0.000
+ATOM 24 C ??? 1 12.728 16.971 0.000
+ATOM 25 C ??? 1 16.971 16.971 0.000
+ATOM 26 C ??? 1 0.000 0.000 4.243
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+ATOM 29 C ??? 1 12.728 0.000 4.243
+ATOM 30 C ??? 1 16.971 0.000 4.243
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+ATOM 33 C ??? 1 8.485 4.243 4.243
+ATOM 34 C ??? 1 12.728 4.243 4.243
+ATOM 35 C ??? 1 16.971 4.243 4.243
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+ATOM 62 C ??? 1 4.243 8.485 8.485
+ATOM 63 C ??? 1 8.485 8.485 8.485
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+ATOM 68 C ??? 1 8.485 12.728 8.485
+ATOM 69 C ??? 1 12.728 12.728 8.485
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+ATOM 340 C ??? 1 12.728 10.607 6.364
+ATOM 341 C ??? 1 12.728 14.849 6.364
+ATOM 342 C ??? 1 12.728 2.121 10.607
+ATOM 343 C ??? 1 12.728 6.364 10.607
+ATOM 344 C ??? 1 12.728 10.607 10.607
+ATOM 345 C ??? 1 12.728 14.849 10.607
+ATOM 346 C ??? 1 12.728 2.121 14.849
+ATOM 347 C ??? 1 12.728 6.364 14.849
+ATOM 348 C ??? 1 12.728 10.607 14.849
+ATOM 349 C ??? 1 12.728 14.849 14.849
+ATOM 350 C ??? 1 16.971 2.121 2.121
+ATOM 351 C ??? 1 16.971 6.364 2.121
+ATOM 352 C ??? 1 16.971 10.607 2.121
+ATOM 353 C ??? 1 16.971 14.849 2.121
+ATOM 354 C ??? 1 16.971 2.121 6.364
+ATOM 355 C ??? 1 16.971 6.364 6.364
+ATOM 356 C ??? 1 16.971 10.607 6.364
+ATOM 357 C ??? 1 16.971 14.849 6.364
+ATOM 358 C ??? 1 16.971 2.121 10.607
+ATOM 359 C ??? 1 16.971 6.364 10.607
+ATOM 360 C ??? 1 16.971 10.607 10.607
+ATOM 361 C ??? 1 16.971 14.849 10.607
+ATOM 362 C ??? 1 16.971 2.121 14.849
+ATOM 363 C ??? 1 16.971 6.364 14.849
+ATOM 364 C ??? 1 16.971 10.607 14.849
+ATOM 365 C ??? 1 16.971 14.849 14.849
+ATOM 366 C ??? 1 1.061 1.061 1.061
+ATOM 367 C ??? 1 5.303 1.061 1.061
+ATOM 368 C ??? 1 9.546 1.061 1.061
+ATOM 369 C ??? 1 13.789 1.061 1.061
+ATOM 370 C ??? 1 1.061 5.303 1.061
+ATOM 371 C ??? 1 5.303 5.303 1.061
+ATOM 372 C ??? 1 9.546 5.303 1.061
+ATOM 373 C ??? 1 13.789 5.303 1.061
+ATOM 374 C ??? 1 1.061 9.546 1.061
+ATOM 375 C ??? 1 5.303 9.546 1.061
+ATOM 376 C ??? 1 9.546 9.546 1.061
+ATOM 377 C ??? 1 13.789 9.546 1.061
+ATOM 378 C ??? 1 1.061 13.789 1.061
+ATOM 379 C ??? 1 5.303 13.789 1.061
+ATOM 380 C ??? 1 9.546 13.789 1.061
+ATOM 381 C ??? 1 13.789 13.789 1.061
+ATOM 382 C ??? 1 1.061 1.061 5.303
+ATOM 383 C ??? 1 5.303 1.061 5.303
+ATOM 384 C ??? 1 9.546 1.061 5.303
+ATOM 385 C ??? 1 13.789 1.061 5.303
+ATOM 386 C ??? 1 1.061 5.303 5.303
+ATOM 387 C ??? 1 5.303 5.303 5.303
+ATOM 388 C ??? 1 9.546 5.303 5.303
+ATOM 389 C ??? 1 13.789 5.303 5.303
+ATOM 390 C ??? 1 1.061 9.546 5.303
+ATOM 391 C ??? 1 5.303 9.546 5.303
+ATOM 392 C ??? 1 9.546 9.546 5.303
+ATOM 393 C ??? 1 13.789 9.546 5.303
+ATOM 394 C ??? 1 1.061 13.789 5.303
+ATOM 395 C ??? 1 5.303 13.789 5.303
+ATOM 396 C ??? 1 9.546 13.789 5.303
+ATOM 397 C ??? 1 13.789 13.789 5.303
+ATOM 398 C ??? 1 1.061 1.061 9.546
+ATOM 399 C ??? 1 5.303 1.061 9.546
+ATOM 400 C ??? 1 9.546 1.061 9.546
+ATOM 401 C ??? 1 13.789 1.061 9.546
+ATOM 402 C ??? 1 1.061 5.303 9.546
+ATOM 403 C ??? 1 5.303 5.303 9.546
+ATOM 404 C ??? 1 9.546 5.303 9.546
+ATOM 405 C ??? 1 13.789 5.303 9.546
+ATOM 406 C ??? 1 1.061 9.546 9.546
+ATOM 407 C ??? 1 5.303 9.546 9.546
+ATOM 408 C ??? 1 9.546 9.546 9.546
+ATOM 409 C ??? 1 13.789 9.546 9.546
+ATOM 410 C ??? 1 1.061 13.789 9.546
+ATOM 411 C ??? 1 5.303 13.789 9.546
+ATOM 412 C ??? 1 9.546 13.789 9.546
+ATOM 413 C ??? 1 13.789 13.789 9.546
+ATOM 414 C ??? 1 1.061 1.061 13.789
+ATOM 415 C ??? 1 5.303 1.061 13.789
+ATOM 416 C ??? 1 9.546 1.061 13.789
+ATOM 417 C ??? 1 13.789 1.061 13.789
+ATOM 418 C ??? 1 1.061 5.303 13.789
+ATOM 419 C ??? 1 5.303 5.303 13.789
+ATOM 420 C ??? 1 9.546 5.303 13.789
+ATOM 421 C ??? 1 13.789 5.303 13.789
+ATOM 422 C ??? 1 1.061 9.546 13.789
+ATOM 423 C ??? 1 5.303 9.546 13.789
+ATOM 424 C ??? 1 9.546 9.546 13.789
+ATOM 425 C ??? 1 13.789 9.546 13.789
+ATOM 426 C ??? 1 1.061 13.789 13.789
+ATOM 427 C ??? 1 5.303 13.789 13.789
+ATOM 428 C ??? 1 9.546 13.789 13.789
+ATOM 429 C ??? 1 13.789 13.789 13.789
+ATOM 430 C ??? 1 3.182 1.061 3.182
+ATOM 431 C ??? 1 7.425 1.061 3.182
+ATOM 432 C ??? 1 11.667 1.061 3.182
+ATOM 433 C ??? 1 15.910 1.061 3.182
+ATOM 434 C ??? 1 3.182 5.303 3.182
+ATOM 435 C ??? 1 7.425 5.303 3.182
+ATOM 436 C ??? 1 11.667 5.303 3.182
+ATOM 437 C ??? 1 15.910 5.303 3.182
+ATOM 438 C ??? 1 3.182 9.546 3.182
+ATOM 439 C ??? 1 7.425 9.546 3.182
+ATOM 440 C ??? 1 11.667 9.546 3.182
+ATOM 441 C ??? 1 15.910 9.546 3.182
+ATOM 442 C ??? 1 3.182 13.789 3.182
+ATOM 443 C ??? 1 7.425 13.789 3.182
+ATOM 444 C ??? 1 11.667 13.789 3.182
+ATOM 445 C ??? 1 15.910 13.789 3.182
+ATOM 446 C ??? 1 3.182 1.061 7.425
+ATOM 447 C ??? 1 7.425 1.061 7.425
+ATOM 448 C ??? 1 11.667 1.061 7.425
+ATOM 449 C ??? 1 15.910 1.061 7.425
+ATOM 450 C ??? 1 3.182 5.303 7.425
+ATOM 451 C ??? 1 7.425 5.303 7.425
+ATOM 452 C ??? 1 11.667 5.303 7.425
+ATOM 453 C ??? 1 15.910 5.303 7.425
+ATOM 454 C ??? 1 3.182 9.546 7.425
+ATOM 455 C ??? 1 7.425 9.546 7.425
+ATOM 456 C ??? 1 11.667 9.546 7.425
+ATOM 457 C ??? 1 15.910 9.546 7.425
+ATOM 458 C ??? 1 3.182 13.789 7.425
+ATOM 459 C ??? 1 7.425 13.789 7.425
+ATOM 460 C ??? 1 11.667 13.789 7.425
+ATOM 461 C ??? 1 15.910 13.789 7.425
+ATOM 462 C ??? 1 3.182 1.061 11.667
+ATOM 463 C ??? 1 7.425 1.061 11.667
+ATOM 464 C ??? 1 11.667 1.061 11.667
+ATOM 465 C ??? 1 15.910 1.061 11.667
+ATOM 466 C ??? 1 3.182 5.303 11.667
+ATOM 467 C ??? 1 7.425 5.303 11.667
+ATOM 468 C ??? 1 11.667 5.303 11.667
+ATOM 469 C ??? 1 15.910 5.303 11.667
+ATOM 470 C ??? 1 3.182 9.546 11.667
+ATOM 471 C ??? 1 7.425 9.546 11.667
+ATOM 472 C ??? 1 11.667 9.546 11.667
+ATOM 473 C ??? 1 15.910 9.546 11.667
+ATOM 474 C ??? 1 3.182 13.789 11.667
+ATOM 475 C ??? 1 7.425 13.789 11.667
+ATOM 476 C ??? 1 11.667 13.789 11.667
+ATOM 477 C ??? 1 15.910 13.789 11.667
+ATOM 478 C ??? 1 3.182 1.061 15.910
+ATOM 479 C ??? 1 7.425 1.061 15.910
+ATOM 480 C ??? 1 11.667 1.061 15.910
+ATOM 481 C ??? 1 15.910 1.061 15.910
+ATOM 482 C ??? 1 3.182 5.303 15.910
+ATOM 483 C ??? 1 7.425 5.303 15.910
+ATOM 484 C ??? 1 11.667 5.303 15.910
+ATOM 485 C ??? 1 15.910 5.303 15.910
+ATOM 486 C ??? 1 3.182 9.546 15.910
+ATOM 487 C ??? 1 7.425 9.546 15.910
+ATOM 488 C ??? 1 11.667 9.546 15.910
+ATOM 489 C ??? 1 15.910 9.546 15.910
+ATOM 490 C ??? 1 3.182 13.789 15.910
+ATOM 491 C ??? 1 7.425 13.789 15.910
+ATOM 492 C ??? 1 11.667 13.789 15.910
+ATOM 493 C ??? 1 15.910 13.789 15.910
+ATOM 494 C ??? 1 1.061 3.182 3.182
+ATOM 495 C ??? 1 5.303 3.182 3.182
+ATOM 496 C ??? 1 9.546 3.182 3.182
+ATOM 497 C ??? 1 13.789 3.182 3.182
+ATOM 498 C ??? 1 1.061 7.425 3.182
+ATOM 499 C ??? 1 5.303 7.425 3.182
+ATOM 500 C ??? 1 9.546 7.425 3.182
+ATOM 501 C ??? 1 13.789 7.425 3.182
+ATOM 502 C ??? 1 1.061 11.667 3.182
+ATOM 503 C ??? 1 5.303 11.667 3.182
+ATOM 504 C ??? 1 9.546 11.667 3.182
+ATOM 505 C ??? 1 13.789 11.667 3.182
+ATOM 506 C ??? 1 1.061 15.910 3.182
+ATOM 507 C ??? 1 5.303 15.910 3.182
+ATOM 508 C ??? 1 9.546 15.910 3.182
+ATOM 509 C ??? 1 13.789 15.910 3.182
+ATOM 510 C ??? 1 1.061 3.182 7.425
+ATOM 511 C ??? 1 5.303 3.182 7.425
+ATOM 512 C ??? 1 9.546 3.182 7.425
+ATOM 513 C ??? 1 13.789 3.182 7.425
+ATOM 514 C ??? 1 1.061 7.425 7.425
+ATOM 515 C ??? 1 5.303 7.425 7.425
+ATOM 516 C ??? 1 9.546 7.425 7.425
+ATOM 517 C ??? 1 13.789 7.425 7.425
+ATOM 518 C ??? 1 1.061 11.667 7.425
+ATOM 519 C ??? 1 5.303 11.667 7.425
+ATOM 520 C ??? 1 9.546 11.667 7.425
+ATOM 521 C ??? 1 13.789 11.667 7.425
+ATOM 522 C ??? 1 1.061 15.910 7.425
+ATOM 523 C ??? 1 5.303 15.910 7.425
+ATOM 524 C ??? 1 9.546 15.910 7.425
+ATOM 525 C ??? 1 13.789 15.910 7.425
+ATOM 526 C ??? 1 1.061 3.182 11.667
+ATOM 527 C ??? 1 5.303 3.182 11.667
+ATOM 528 C ??? 1 9.546 3.182 11.667
+ATOM 529 C ??? 1 13.789 3.182 11.667
+ATOM 530 C ??? 1 1.061 7.425 11.667
+ATOM 531 C ??? 1 5.303 7.425 11.667
+ATOM 532 C ??? 1 9.546 7.425 11.667
+ATOM 533 C ??? 1 13.789 7.425 11.667
+ATOM 534 C ??? 1 1.061 11.667 11.667
+ATOM 535 C ??? 1 5.303 11.667 11.667
+ATOM 536 C ??? 1 9.546 11.667 11.667
+ATOM 537 C ??? 1 13.789 11.667 11.667
+ATOM 538 C ??? 1 1.061 15.910 11.667
+ATOM 539 C ??? 1 5.303 15.910 11.667
+ATOM 540 C ??? 1 9.546 15.910 11.667
+ATOM 541 C ??? 1 13.789 15.910 11.667
+ATOM 542 C ??? 1 1.061 3.182 15.910
+ATOM 543 C ??? 1 5.303 3.182 15.910
+ATOM 544 C ??? 1 9.546 3.182 15.910
+ATOM 545 C ??? 1 13.789 3.182 15.910
+ATOM 546 C ??? 1 1.061 7.425 15.910
+ATOM 547 C ??? 1 5.303 7.425 15.910
+ATOM 548 C ??? 1 9.546 7.425 15.910
+ATOM 549 C ??? 1 13.789 7.425 15.910
+ATOM 550 C ??? 1 1.061 11.667 15.910
+ATOM 551 C ??? 1 5.303 11.667 15.910
+ATOM 552 C ??? 1 9.546 11.667 15.910
+ATOM 553 C ??? 1 13.789 11.667 15.910
+ATOM 554 C ??? 1 1.061 15.910 15.910
+ATOM 555 C ??? 1 5.303 15.910 15.910
+ATOM 556 C ??? 1 9.546 15.910 15.910
+ATOM 557 C ??? 1 13.789 15.910 15.910
+ATOM 558 C ??? 1 3.182 3.182 1.061
+ATOM 559 C ??? 1 7.425 3.182 1.061
+ATOM 560 C ??? 1 11.667 3.182 1.061
+ATOM 561 C ??? 1 15.910 3.182 1.061
+ATOM 562 C ??? 1 3.182 7.425 1.061
+ATOM 563 C ??? 1 7.425 7.425 1.061
+ATOM 564 C ??? 1 11.667 7.425 1.061
+ATOM 565 C ??? 1 15.910 7.425 1.061
+ATOM 566 C ??? 1 3.182 11.667 1.061
+ATOM 567 C ??? 1 7.425 11.667 1.061
+ATOM 568 C ??? 1 11.667 11.667 1.061
+ATOM 569 C ??? 1 15.910 11.667 1.061
+ATOM 570 C ??? 1 3.182 15.910 1.061
+ATOM 571 C ??? 1 7.425 15.910 1.061
+ATOM 572 C ??? 1 11.667 15.910 1.061
+ATOM 573 C ??? 1 15.910 15.910 1.061
+ATOM 574 C ??? 1 3.182 3.182 5.303
+ATOM 575 C ??? 1 7.425 3.182 5.303
+ATOM 576 C ??? 1 11.667 3.182 5.303
+ATOM 577 C ??? 1 15.910 3.182 5.303
+ATOM 578 C ??? 1 3.182 7.425 5.303
+ATOM 579 C ??? 1 7.425 7.425 5.303
+ATOM 580 C ??? 1 11.667 7.425 5.303
+ATOM 581 C ??? 1 15.910 7.425 5.303
+ATOM 582 C ??? 1 3.182 11.667 5.303
+ATOM 583 C ??? 1 7.425 11.667 5.303
+ATOM 584 C ??? 1 11.667 11.667 5.303
+ATOM 585 C ??? 1 15.910 11.667 5.303
+ATOM 586 C ??? 1 3.182 15.910 5.303
+ATOM 587 C ??? 1 7.425 15.910 5.303
+ATOM 588 C ??? 1 11.667 15.910 5.303
+ATOM 589 C ??? 1 15.910 15.910 5.303
+ATOM 590 C ??? 1 3.182 3.182 9.546
+ATOM 591 C ??? 1 7.425 3.182 9.546
+ATOM 592 C ??? 1 11.667 3.182 9.546
+ATOM 593 C ??? 1 15.910 3.182 9.546
+ATOM 594 C ??? 1 3.182 7.425 9.546
+ATOM 595 C ??? 1 7.425 7.425 9.546
+ATOM 596 C ??? 1 11.667 7.425 9.546
+ATOM 597 C ??? 1 15.910 7.425 9.546
+ATOM 598 C ??? 1 3.182 11.667 9.546
+ATOM 599 C ??? 1 7.425 11.667 9.546
+ATOM 600 C ??? 1 11.667 11.667 9.546
+ATOM 601 C ??? 1 15.910 11.667 9.546
+ATOM 602 C ??? 1 3.182 15.910 9.546
+ATOM 603 C ??? 1 7.425 15.910 9.546
+ATOM 604 C ??? 1 11.667 15.910 9.546
+ATOM 605 C ??? 1 15.910 15.910 9.546
+ATOM 606 C ??? 1 3.182 3.182 13.789
+ATOM 607 C ??? 1 7.425 3.182 13.789
+ATOM 608 C ??? 1 11.667 3.182 13.789
+ATOM 609 C ??? 1 15.910 3.182 13.789
+ATOM 610 C ??? 1 3.182 7.425 13.789
+ATOM 611 C ??? 1 7.425 7.425 13.789
+ATOM 612 C ??? 1 11.667 7.425 13.789
+ATOM 613 C ??? 1 15.910 7.425 13.789
+ATOM 614 C ??? 1 3.182 11.667 13.789
+ATOM 615 C ??? 1 7.425 11.667 13.789
+ATOM 616 C ??? 1 11.667 11.667 13.789
+ATOM 617 C ??? 1 15.910 11.667 13.789
+ATOM 618 C ??? 1 3.182 15.910 13.789
+ATOM 619 C ??? 1 7.425 15.910 13.789
+ATOM 620 C ??? 1 11.667 15.910 13.789
+ATOM 621 C ??? 1 15.910 15.910 13.789
Index: sasview/test/coordinate_data/dna.pdb
===================================================================
--- sasview/test/coordinate_data/dna.pdb (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
+++ sasview/test/coordinate_data/dna.pdb (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
@@ -0,0 +1,975 @@
+HEADER Aqua:Gervay:chem242:dna.mmc
+COMPND No name
+ATOM 1 O ??? 1 4.674 19.391 -10.106
+ATOM 2 C ??? 1 4.459 17.981 -9.876
+ATOM 3 C ??? 1 5.288 17.571 -8.673
+ATOM 4 O ??? 1 4.895 17.956 -7.317
+ATOM 5 C ??? 1 5.700 16.166 -8.515
+ATOM 6 O ??? 1 6.993 16.174 -7.868
+ATOM 7 C ??? 1 4.606 15.591 -7.605
+ATOM 8 C ??? 1 4.489 16.741 -6.607
+ATOM 9 N ??? 1 3.143 16.925 -5.903
+ATOM 10 C ??? 1 3.127 17.319 -4.578
+ATOM 11 O ??? 1 4.173 17.497 -3.993
+ATOM 12 N ??? 1 1.955 17.554 -3.958
+ATOM 13 C ??? 1 0.773 17.466 -4.621
+ATOM 14 N ??? 1 -0.393 17.691 -3.955
+ATOM 15 C ??? 1 0.722 17.134 -5.985
+ATOM 16 C ??? 1 1.945 16.843 -6.625
+ATOM 17 P ??? 1 7.833 14.873 -7.879
+ATOM 18 O ??? 1 6.913 13.703 -8.299
+ATOM 19 O ??? 1 9.116 15.075 -8.639
+ATOM 20 O ??? 1 8.137 14.505 -6.390
+ATOM 21 C ??? 1 9.093 15.196 -5.586
+ATOM 22 C ??? 1 8.913 14.574 -4.231
+ATOM 23 O ??? 1 7.518 14.735 -3.865
+ATOM 24 C ??? 1 9.081 13.086 -4.262
+ATOM 25 O ??? 1 10.078 12.703 -3.397
+ATOM 26 C ??? 1 7.686 12.473 -4.029
+ATOM 27 C ??? 1 7.063 13.543 -3.201
+ATOM 28 N ??? 1 5.563 13.566 -3.134
+ATOM 29 C ??? 1 4.657 13.394 -4.141
+ATOM 30 N ??? 1 3.380 13.664 -3.752
+ATOM 31 C ??? 1 3.485 14.024 -2.465
+ATOM 32 C ??? 1 2.474 14.525 -1.574
+ATOM 33 O ??? 1 1.309 14.806 -1.867
+ATOM 34 N ??? 1 2.958 14.808 -0.289
+ATOM 35 C ??? 1 4.279 14.700 0.121
+ATOM 36 N ??? 1 4.596 14.961 1.424
+ATOM 37 N ??? 1 5.242 14.292 -0.749
+ATOM 38 C ??? 1 4.801 13.971 -2.035
+ATOM 39 P ??? 1 10.462 11.185 -3.172
+ATOM 40 O ??? 1 9.914 10.272 -4.247
+ATOM 41 O ??? 1 11.949 11.216 -2.975
+ATOM 42 O ??? 1 9.792 10.862 -1.765
+ATOM 43 C ??? 1 10.265 11.478 -0.528
+ATOM 44 C ??? 1 9.204 11.248 0.526
+ATOM 45 O ??? 1 7.918 11.627 0.016
+ATOM 46 C ??? 1 9.052 9.838 1.036
+ATOM 47 O ??? 1 9.614 9.642 2.306
+ATOM 48 C ??? 1 7.597 9.524 0.982
+ATOM 49 C ??? 1 6.965 10.887 0.744
+ATOM 50 N ??? 1 5.832 10.810 -0.183
+ATOM 51 C ??? 1 4.534 11.009 0.257
+ATOM 52 O ??? 1 4.306 11.269 1.440
+ATOM 53 N ??? 1 3.534 10.905 -0.642
+ATOM 54 C ??? 1 3.770 10.552 -1.926
+ATOM 55 N ??? 1 2.773 10.591 -2.855
+ATOM 56 C ??? 1 5.043 10.250 -2.374
+ATOM 57 C ??? 1 6.091 10.396 -1.479
+ATOM 58 P ??? 1 9.660 8.226 2.989
+ATOM 59 O ??? 1 9.518 7.127 1.928
+ATOM 60 O ??? 1 10.794 8.089 3.999
+ATOM 61 O ??? 1 8.355 8.291 3.834
+ATOM 62 C ??? 1 8.139 9.269 4.865
+ATOM 63 C ??? 1 6.937 8.745 5.644
+ATOM 64 O ??? 1 5.814 8.819 4.753
+ATOM 65 C ??? 1 6.948 7.295 6.225
+ATOM 66 O ??? 1 6.417 7.199 7.512
+ATOM 67 C ??? 1 6.148 6.464 5.250
+ATOM 68 C ??? 1 5.222 7.503 4.599
+ATOM 69 N ??? 1 4.918 7.267 3.140
+ATOM 70 C ??? 1 5.599 6.623 2.107
+ATOM 71 N ??? 1 4.919 6.594 0.951
+ATOM 72 C ??? 1 3.772 7.259 1.254
+ATOM 73 C ??? 1 2.598 7.558 0.439
+ATOM 74 O ??? 1 2.404 7.232 -0.737
+ATOM 75 N ??? 1 1.575 8.214 1.141
+ATOM 76 C ??? 1 1.613 8.566 2.471
+ATOM 77 N ??? 1 0.502 9.125 3.046
+ATOM 78 N ??? 1 2.702 8.309 3.210
+ATOM 79 C ??? 1 3.753 7.669 2.570
+ATOM 80 P ??? 1 6.301 5.803 8.277
+ATOM 81 O ??? 1 6.480 4.589 7.476
+ATOM 82 O ??? 1 7.156 5.937 9.499
+ATOM 83 O ??? 1 4.740 5.694 8.620
+ATOM 84 C ??? 1 3.911 6.858 8.929
+ATOM 85 C ??? 1 2.515 6.690 8.311
+ATOM 86 O ??? 1 2.653 6.561 6.911
+ATOM 87 C ??? 1 1.684 5.487 8.712
+ATOM 88 O ??? 1 0.539 5.815 9.516
+ATOM 89 C ??? 1 1.353 4.792 7.399
+ATOM 90 C ??? 1 1.556 5.869 6.393
+ATOM 91 N ??? 1 1.967 5.365 5.052
+ATOM 92 C ??? 1 3.193 4.822 4.658
+ATOM 93 N ??? 1 3.258 4.448 3.362
+ATOM 94 C ??? 1 2.043 4.779 2.883
+ATOM 95 C ??? 1 1.417 4.673 1.562
+ATOM 96 N ??? 1 2.034 4.100 0.514
+ATOM 97 N ??? 1 0.156 5.177 1.374
+ATOM 98 C ??? 1 -0.498 5.699 2.441
+ATOM 99 N ??? 1 -0.077 5.807 3.720
+ATOM 100 C ??? 1 1.230 5.336 3.901
+ATOM 101 P ??? 1 -0.488 4.701 10.028
+ATOM 102 O ??? 1 0.013 3.297 10.287
+ATOM 103 O ??? 1 -1.183 5.233 11.229
+ATOM 104 O ??? 1 -1.483 4.559 8.784
+ATOM 105 C ??? 1 -2.385 5.609 8.332
+ATOM 106 C ??? 1 -3.291 4.910 7.309
+ATOM 107 O ??? 1 -2.610 4.636 6.060
+ATOM 108 C ??? 1 -3.923 3.568 7.700
+ATOM 109 O ??? 1 -5.162 3.352 7.126
+ATOM 110 C ??? 1 -2.961 2.582 7.123
+ATOM 111 C ??? 1 -2.754 3.200 5.763
+ATOM 112 N ??? 1 -1.583 2.605 5.066
+ATOM 113 C ??? 1 -0.368 2.242 5.588
+ATOM 114 N ??? 1 0.486 1.776 4.665
+ATOM 115 C ??? 1 -0.189 1.878 3.525
+ATOM 116 C ??? 1 0.183 1.571 2.180
+ATOM 117 N ??? 1 1.377 0.958 1.920
+ATOM 118 N ??? 1 -0.730 1.786 1.174
+ATOM 119 C ??? 1 -1.964 2.218 1.475
+ATOM 120 N ??? 1 -2.439 2.500 2.716
+ATOM 121 C ??? 1 -1.479 2.331 3.718
+ATOM 122 P ??? 1 -5.924 1.982 7.353
+ATOM 123 O ??? 1 -5.172 0.938 8.012
+ATOM 124 O ??? 1 -7.186 2.593 7.897
+ATOM 125 O ??? 1 -6.252 1.347 5.938
+ATOM 126 C ??? 1 -6.944 2.135 4.921
+ATOM 127 C ??? 1 -6.715 1.372 3.651
+ATOM 128 O ??? 1 -5.286 1.133 3.458
+ATOM 129 C ??? 1 -7.407 0.057 3.644
+ATOM 130 O ??? 1 -8.489 0.026 2.771
+ATOM 131 C ??? 1 -6.310 -0.990 3.438
+ATOM 132 C ??? 1 -5.156 -0.150 2.865
+ATOM 133 N ??? 1 -3.757 -0.647 3.037
+ATOM 134 C ??? 1 -2.979 -0.923 1.905
+ATOM 135 O ??? 1 -3.374 -0.727 0.747
+ATOM 136 N ??? 1 -1.687 -1.340 2.116
+ATOM 137 C ??? 1 -1.144 -1.494 3.381
+ATOM 138 O ??? 1 0.074 -1.754 3.445
+ATOM 139 C ??? 1 -1.948 -1.227 4.501
+ATOM 140 C ??? 1 -1.422 -1.319 5.892
+ATOM 141 C ??? 1 -3.248 -0.795 4.314
+ATOM 142 P ??? 1 -9.378 -1.306 2.603
+ATOM 143 O ??? 1 -9.127 -2.221 3.726
+ATOM 144 O ??? 1 -10.818 -1.001 2.258
+ATOM 145 O ??? 1 -8.753 -2.007 1.349
+ATOM 146 C ??? 1 -8.460 -1.252 0.127
+ATOM 147 C ??? 1 -7.623 -2.192 -0.688
+ATOM 148 O ??? 1 -6.477 -2.562 0.073
+ATOM 149 C ??? 1 -8.255 -3.511 -1.016
+ATOM 150 O ??? 1 -8.724 -3.527 -2.285
+ATOM 151 C ??? 1 -7.224 -4.587 -0.757
+ATOM 152 C ??? 1 -6.004 -3.753 -0.494
+ATOM 153 N ??? 1 -4.890 -4.263 0.346
+ATOM 154 C ??? 1 -3.627 -4.303 -0.238
+ATOM 155 O ??? 1 -3.413 -4.052 -1.439
+ATOM 156 N ??? 1 -2.559 -4.547 0.575
+ATOM 157 C ??? 1 -2.672 -4.694 1.927
+ATOM 158 O ??? 1 -1.603 -4.845 2.510
+ATOM 159 C ??? 1 -3.962 -4.607 2.537
+ATOM 160 C ??? 1 -4.169 -4.666 4.067
+ATOM 161 C ??? 1 -5.072 -4.416 1.690
+ATOM 162 P ??? 1 -9.083 -4.896 -2.982
+ATOM 163 O ??? 1 -9.692 -5.915 -2.114
+ATOM 164 O ??? 1 -9.784 -4.333 -4.195
+ATOM 165 O ??? 1 -7.769 -5.544 -3.501
+ATOM 166 C ??? 1 -6.988 -4.787 -4.548
+ATOM 167 C ??? 1 -5.787 -5.605 -4.680
+ATOM 168 O ??? 1 -5.186 -5.816 -3.381
+ATOM 169 C ??? 1 -6.160 -6.983 -5.172
+ATOM 170 O ??? 1 -5.775 -7.049 -6.554
+ATOM 171 C ??? 1 -5.475 -7.989 -4.170
+ATOM 172 C ??? 1 -4.470 -7.095 -3.471
+ATOM 173 N ??? 1 -4.143 -7.481 -2.064
+ATOM 174 C ??? 1 -2.880 -7.900 -1.674
+ATOM 175 O ??? 1 -1.981 -8.028 -2.497
+ATOM 176 N ??? 1 -2.644 -8.106 -0.357
+ATOM 177 C ??? 1 -3.593 -7.906 0.580
+ATOM 178 N ??? 1 -3.294 -8.029 1.897
+ATOM 179 C ??? 1 -4.887 -7.515 0.234
+ATOM 180 C ??? 1 -5.144 -7.290 -1.118
+ATOM 181 P ??? 1 -6.271 -8.185 -7.504
+ATOM 182 O ??? 1 -7.612 -8.682 -7.077
+ATOM 183 O ??? 1 -6.109 -7.701 -8.887
+ATOM 184 O ??? 1 -5.255 -9.348 -7.127
+ATOM 185 C ??? 1 -3.864 -9.233 -7.443
+ATOM 186 C ??? 1 -3.265 -10.503 -6.982
+ATOM 187 O ??? 1 -3.388 -10.408 -5.569
+ATOM 188 C ??? 1 -3.913 -11.848 -7.400
+ATOM 189 O ??? 1 -2.906 -12.861 -7.541
+ATOM 190 C ??? 1 -4.865 -12.134 -6.218
+ATOM 191 C ??? 1 -3.937 -11.700 -5.115
+ATOM 192 N ??? 1 -4.370 -11.653 -3.684
+ATOM 193 C ??? 1 -5.572 -11.359 -3.092
+ATOM 194 N ??? 1 -5.502 -11.208 -1.750
+ATOM 195 C ??? 1 -4.184 -11.405 -1.464
+ATOM 196 C ??? 1 -3.484 -11.398 -0.187
+ATOM 197 O ??? 1 -3.973 -11.294 0.939
+ATOM 198 N ??? 1 -2.117 -11.651 -0.293
+ATOM 199 C ??? 1 -1.432 -11.934 -1.458
+ATOM 200 N ??? 1 -0.114 -12.247 -1.341
+ATOM 201 N ??? 1 -2.059 -11.968 -2.664
+ATOM 202 C ??? 1 -3.452 -11.687 -2.620
+ATOM 203 P ??? 1 -2.430 -13.413 -8.952
+ATOM 204 O ??? 1 -3.259 -14.642 -9.185
+ATOM 205 O ??? 1 -2.433 -12.356 -10.046
+ATOM 206 O ??? 1 -0.882 -13.756 -8.697
+ATOM 207 C ??? 1 0.079 -12.685 -8.383
+ATOM 208 C ??? 1 1.266 -13.194 -7.564
+ATOM 209 O ??? 1 0.999 -13.349 -6.166
+ATOM 210 C ??? 1 1.851 -14.504 -7.958
+ATOM 211 O ??? 1 3.274 -14.536 -7.758
+ATOM 212 C ??? 1 1.034 -15.479 -7.076
+ATOM 213 C ??? 1 1.061 -14.732 -5.783
+ATOM 214 N ??? 1 0.018 -15.063 -4.744
+ATOM 215 C ??? 1 0.371 -15.193 -3.394
+ATOM 216 O ??? 1 1.555 -15.059 -3.043
+ATOM 217 N ??? 1 -0.605 -15.422 -2.469
+ATOM 218 C ??? 1 -1.903 -15.490 -2.823
+ATOM 219 N ??? 1 -2.850 -15.626 -1.852
+ATOM 220 C ??? 1 -2.311 -15.339 -4.167
+ATOM 221 C ??? 1 -1.315 -15.115 -5.135
+ATOM 222 P ??? 1 4.029 -15.922 -7.818
+ATOM 223 O ??? 1 3.416 -16.861 -8.809
+ATOM 224 O ??? 1 5.487 -15.559 -8.011
+ATOM 225 O ??? 1 3.714 -16.639 -6.402
+ATOM 226 C ??? 1 4.699 -16.656 -5.290
+ATOM 227 C ??? 1 4.464 -17.877 -4.385
+ATOM 228 O ??? 1 3.153 -17.818 -3.885
+ATOM 229 C ??? 1 4.685 -19.342 -4.849
+ATOM 230 O ??? 1 5.420 -20.114 -3.884
+ATOM 231 C ??? 1 3.295 -19.890 -5.050
+ATOM 232 C ??? 1 2.531 -19.057 -4.020
+ATOM 233 N ??? 1 1.056 -18.734 -4.183
+ATOM 234 C ??? 1 0.273 -18.422 -5.264
+ATOM 235 N ??? 1 -1.031 -18.317 -4.953
+ATOM 236 C ??? 1 -1.093 -18.575 -3.620
+ATOM 237 C ??? 1 -2.226 -18.671 -2.719
+ATOM 238 O ??? 1 -3.418 -18.578 -2.959
+ATOM 239 N ??? 1 -1.866 -18.877 -1.414
+ATOM 240 C ??? 1 -0.581 -18.991 -0.915
+ATOM 241 N ??? 1 -0.396 -19.286 0.409
+ATOM 242 N ??? 1 0.472 -18.926 -1.725
+ATOM 243 C ??? 1 0.163 -18.734 -3.100
+ATOM 244 O ??? 1 -6.680 -19.825 7.699
+ATOM 245 C ??? 1 -6.306 -20.194 6.315
+ATOM 246 C ??? 1 -5.053 -19.445 5.920
+ATOM 247 O ??? 1 -4.418 -19.699 4.659
+ATOM 248 C ??? 1 -4.994 -17.972 6.135
+ATOM 249 O ??? 1 -3.710 -17.604 6.687
+ATOM 250 C ??? 1 -5.163 -17.510 4.681
+ATOM 251 C ??? 1 -4.498 -18.548 3.817
+ATOM 252 N ??? 1 -5.087 -18.713 2.382
+ATOM 253 C ??? 1 -4.235 -18.653 1.283
+ATOM 254 O ??? 1 -3.023 -18.634 1.498
+ATOM 255 N ??? 1 -4.753 -18.618 0.009
+ATOM 256 C ??? 1 -6.087 -18.707 -0.208
+ATOM 257 N ??? 1 -6.569 -18.815 -1.491
+ATOM 258 C ??? 1 -6.991 -18.809 0.869
+ATOM 259 C ??? 1 -6.468 -18.783 2.177
+ATOM 260 P ??? 1 -3.519 -16.827 8.069
+ATOM 261 O ??? 1 -4.231 -15.537 8.035
+ATOM 262 O ??? 1 -3.821 -17.708 9.240
+ATOM 263 O ??? 1 -1.956 -16.549 8.073
+ATOM 264 C ??? 1 -0.947 -17.650 8.003
+ATOM 265 C ??? 1 0.325 -17.111 7.352
+ATOM 266 O ??? 1 0.066 -17.132 5.962
+ATOM 267 C ??? 1 0.613 -15.669 7.661
+ATOM 268 O ??? 1 1.856 -15.388 8.203
+ATOM 269 C ??? 1 0.265 -14.853 6.465
+ATOM 270 C ??? 1 0.285 -15.854 5.380
+ATOM 271 N ??? 1 -0.824 -15.536 4.452
+ATOM 272 C ??? 1 -2.113 -15.141 4.752
+ATOM 273 N ??? 1 -2.810 -14.728 3.684
+ATOM 274 C ??? 1 -1.957 -14.896 2.652
+ATOM 275 C ??? 1 -2.142 -14.574 1.260
+ATOM 276 O ??? 1 -3.179 -14.132 0.774
+ATOM 277 N ??? 1 -1.001 -14.804 0.451
+ATOM 278 C ??? 1 0.192 -15.336 0.902
+ATOM 279 N ??? 1 1.184 -15.515 0.002
+ATOM 280 N ??? 1 0.382 -15.672 2.205
+ATOM 281 C ??? 1 -0.729 -15.444 3.059
+ATOM 282 P ??? 1 2.293 -13.866 8.376
+ATOM 283 O ??? 1 1.086 -13.042 8.626
+ATOM 284 O ??? 1 3.396 -13.816 9.377
+ATOM 285 O ??? 1 2.922 -13.420 7.025
+ATOM 286 C ??? 1 4.007 -14.108 6.407
+ATOM 287 C ??? 1 4.054 -13.498 5.013
+ATOM 288 O ??? 1 2.780 -13.607 4.393
+ATOM 289 C ??? 1 4.326 -12.019 4.962
+ATOM 290 O ??? 1 5.715 -11.793 5.178
+ATOM 291 C ??? 1 3.795 -11.615 3.565
+ATOM 292 C ??? 1 2.647 -12.603 3.423
+ATOM 293 N ??? 1 1.244 -12.133 3.536
+ATOM 294 C ??? 1 0.427 -12.102 2.410
+ATOM 295 O ??? 1 0.835 -12.492 1.323
+ATOM 296 N ??? 1 -0.850 -11.713 2.533
+ATOM 297 C ??? 1 -1.391 -11.421 3.723
+ATOM 298 N ??? 1 -2.628 -10.831 3.762
+ATOM 299 C ??? 1 -0.649 -11.574 4.913
+ATOM 300 C ??? 1 0.708 -11.938 4.796
+ATOM 301 P ??? 1 6.336 -10.366 5.128
+ATOM 302 O ??? 1 5.449 -9.428 5.909
+ATOM 303 O ??? 1 7.745 -10.482 5.620
+ATOM 304 O ??? 1 6.290 -10.020 3.569
+ATOM 305 C ??? 1 7.055 -10.811 2.615
+ATOM 306 C ??? 1 6.734 -10.308 1.217
+ATOM 307 O ??? 1 5.297 -10.192 1.100
+ATOM 308 C ??? 1 7.286 -8.975 0.718
+ATOM 309 O ??? 1 7.393 -8.945 -0.714
+ATOM 310 C ??? 1 6.225 -7.973 1.221
+ATOM 311 C ??? 1 4.974 -8.794 0.845
+ATOM 312 N ??? 1 3.773 -8.455 1.602
+ATOM 313 C ??? 1 3.640 -7.981 2.890
+ATOM 314 N ??? 1 2.384 -7.801 3.240
+ATOM 315 C ??? 1 1.667 -8.192 2.129
+ATOM 316 C ??? 1 0.216 -8.383 1.898
+ATOM 317 O ??? 1 -0.692 -8.327 2.724
+ATOM 318 N ??? 1 -0.115 -8.589 0.569
+ATOM 319 C ??? 1 0.807 -8.696 -0.461
+ATOM 320 N ??? 1 0.345 -8.866 -1.749
+ATOM 321 N ??? 1 2.149 -8.691 -0.209
+ATOM 322 C ??? 1 2.524 -8.455 1.086
+ATOM 323 P ??? 1 7.575 -7.564 -1.471
+ATOM 324 O ??? 1 7.955 -6.449 -0.479
+ATOM 325 O ??? 1 8.741 -7.728 -2.458
+ATOM 326 O ??? 1 6.254 -7.373 -2.307
+ATOM 327 C ??? 1 6.024 -8.272 -3.442
+ATOM 328 C ??? 1 5.019 -7.727 -4.455
+ATOM 329 O ??? 1 3.633 -7.467 -4.002
+ATOM 330 C ??? 1 5.448 -6.462 -5.147
+ATOM 331 O ??? 1 5.043 -6.461 -6.529
+ATOM 332 C ??? 1 4.765 -5.380 -4.322
+ATOM 333 C ??? 1 3.522 -6.055 -3.759
+ATOM 334 N ??? 1 3.349 -5.765 -2.284
+ATOM 335 C ??? 1 4.280 -5.485 -1.291
+ATOM 336 N ??? 1 3.718 -5.218 -0.101
+ATOM 337 C ??? 1 2.389 -5.311 -0.337
+ATOM 338 C ??? 1 1.210 -5.068 0.470
+ATOM 339 N ??? 1 1.297 -4.554 1.713
+ATOM 340 N ??? 1 -0.018 -5.382 -0.038
+ATOM 341 C ??? 1 -0.107 -5.816 -1.309
+ATOM 342 N ??? 1 0.900 -5.988 -2.198
+ATOM 343 C ??? 1 2.136 -5.713 -1.640
+ATOM 344 P ??? 1 4.958 -5.104 -7.365
+ATOM 345 O ??? 1 5.978 -4.099 -6.859
+ATOM 346 O ??? 1 5.021 -5.615 -8.756
+ATOM 347 O ??? 1 3.560 -4.533 -7.033
+ATOM 348 C ??? 1 2.362 -5.321 -7.154
+ATOM 349 C ??? 1 1.273 -4.376 -6.720
+ATOM 350 O ??? 1 1.389 -4.141 -5.316
+ATOM 351 C ??? 1 1.322 -2.993 -7.366
+ATOM 352 O ??? 1 0.329 -2.831 -8.391
+ATOM 353 C ??? 1 1.333 -1.991 -6.194
+ATOM 354 C ??? 1 0.897 -2.852 -5.006
+ATOM 355 N ??? 1 1.537 -2.528 -3.709
+ATOM 356 C ??? 1 2.863 -2.388 -3.374
+ATOM 357 N ??? 1 3.059 -2.100 -2.081
+ATOM 358 C ??? 1 1.825 -2.100 -1.562
+ATOM 359 C ??? 1 1.312 -1.785 -0.242
+ATOM 360 N ??? 1 2.105 -1.419 0.792
+ATOM 361 N ??? 1 -0.035 -1.681 -0.088
+ATOM 362 C ??? 1 -0.863 -1.975 -1.112
+ATOM 363 N ??? 1 -0.516 -2.341 -2.360
+ATOM 364 C ??? 1 0.871 -2.352 -2.537
+ATOM 365 P ??? 1 0.096 -1.455 -9.141
+ATOM 366 O ??? 1 1.403 -0.827 -9.454
+ATOM 367 O ??? 1 -0.784 -1.681 -10.328
+ATOM 368 O ??? 1 -0.708 -0.618 -8.042
+ATOM 369 C ??? 1 -2.026 -1.063 -7.621
+ATOM 370 C ??? 1 -2.460 -0.283 -6.398
+ATOM 371 O ??? 1 -1.482 -0.424 -5.323
+ATOM 372 C ??? 1 -2.702 1.209 -6.627
+ATOM 373 O ??? 1 -4.034 1.463 -6.980
+ATOM 374 C ??? 1 -2.262 1.804 -5.316
+ATOM 375 C ??? 1 -1.039 0.909 -5.075
+ATOM 376 N ??? 1 -0.210 0.993 -3.836
+ATOM 377 C ??? 1 -0.736 1.017 -2.546
+ATOM 378 O ??? 1 -1.957 0.851 -2.314
+ATOM 379 N ??? 1 0.164 1.108 -1.498
+ATOM 380 C ??? 1 1.538 1.199 -1.677
+ATOM 381 O ??? 1 2.250 1.226 -0.672
+ATOM 382 C ??? 1 2.054 1.179 -2.992
+ATOM 383 C ??? 1 3.521 1.367 -3.242
+ATOM 384 C ??? 1 1.153 1.065 -4.071
+ATOM 385 P ??? 1 -4.609 2.928 -7.269
+ATOM 386 O ??? 1 -3.623 3.841 -7.848
+ATOM 387 O ??? 1 -5.862 2.588 -8.032
+ATOM 388 O ??? 1 -4.884 3.503 -5.838
+ATOM 389 C ??? 1 -5.822 2.805 -4.954
+ATOM 390 C ??? 1 -5.829 3.570 -3.680
+ATOM 391 O ??? 1 -4.506 3.511 -3.227
+ATOM 392 C ??? 1 -6.172 5.046 -3.735
+ATOM 393 O ??? 1 -7.441 5.291 -3.123
+ATOM 394 C ??? 1 -5.006 5.747 -3.052
+ATOM 395 C ??? 1 -4.274 4.597 -2.370
+ATOM 396 N ??? 1 -2.767 4.703 -2.324
+ATOM 397 C ??? 1 -2.085 4.842 -1.117
+ATOM 398 O ??? 1 -2.678 5.024 -0.043
+ATOM 399 N ??? 1 -0.697 4.808 -1.172
+ATOM 400 C ??? 1 0.014 4.669 -2.366
+ATOM 401 O ??? 1 1.237 4.636 -2.312
+ATOM 402 C ??? 1 -0.682 4.595 -3.576
+ATOM 403 C ??? 1 0.027 4.511 -4.924
+ATOM 404 C ??? 1 -2.079 4.607 -3.526
+ATOM 405 P ??? 1 -8.018 6.766 -2.948
+ATOM 406 O ??? 1 -7.635 7.566 -4.152
+ATOM 407 O ??? 1 -9.476 6.706 -2.680
+ATOM 408 O ??? 1 -7.320 7.281 -1.652
+ATOM 409 C ??? 1 -7.634 6.745 -0.332
+ATOM 410 C ??? 1 -6.740 7.536 0.578
+ATOM 411 O ??? 1 -5.356 7.300 0.129
+ATOM 412 C ??? 1 -6.992 9.072 0.483
+ATOM 413 O ??? 1 -7.500 9.642 1.681
+ATOM 414 C ??? 1 -5.648 9.640 0.010
+ATOM 415 C ??? 1 -4.683 8.515 0.475
+ATOM 416 N ??? 1 -3.379 8.489 -0.149
+ATOM 417 C ??? 1 -2.166 8.504 0.541
+ATOM 418 O ??? 1 -2.158 8.517 1.779
+ATOM 419 N ??? 1 -1.010 8.423 -0.184
+ATOM 420 C ??? 1 -1.042 8.316 -1.562
+ATOM 421 N ??? 1 0.083 8.179 -2.370
+ATOM 422 C ??? 1 -2.249 8.284 -2.244
+ATOM 423 C ??? 1 -3.426 8.372 -1.520
+ATOM 424 P ??? 1 -8.072 11.149 1.769
+ATOM 425 O ??? 1 -8.359 11.946 0.569
+ATOM 426 O ??? 1 -9.253 11.131 2.697
+ATOM 427 O ??? 1 -6.842 11.901 2.427
+ATOM 428 C ??? 1 -6.195 11.442 3.679
+ATOM 429 C ??? 1 -4.912 12.282 3.817
+ATOM 430 O ??? 1 -3.876 11.994 2.873
+ATOM 431 C ??? 1 -5.090 13.728 3.629
+ATOM 432 O ??? 1 -4.492 14.502 4.643
+ATOM 433 C ??? 1 -4.542 14.026 2.249
+ATOM 434 C ??? 1 -3.391 13.126 2.230
+ATOM 435 N ??? 1 -2.856 12.707 0.897
+ATOM 436 C ??? 1 -3.473 12.442 -0.319
+ATOM 437 N ??? 1 -2.637 12.015 -1.293
+ATOM 438 C ??? 1 -1.436 12.007 -0.688
+ATOM 439 C ??? 1 -0.127 11.608 -1.179
+ATOM 440 O ??? 1 0.172 11.212 -2.291
+ATOM 441 N ??? 1 0.874 11.683 -0.204
+ATOM 442 C ??? 1 0.686 12.119 1.100
+ATOM 443 N ??? 1 1.749 12.103 1.939
+ATOM 444 N ??? 1 -0.519 12.555 1.528
+ATOM 445 C ??? 1 -1.544 12.446 0.633
+ATOM 446 P ??? 1 -5.127 15.894 4.858
+ATOM 447 O ??? 1 -5.425 16.629 3.561
+ATOM 448 O ??? 1 -6.250 15.527 5.754
+ATOM 449 O ??? 1 -4.002 16.793 5.584
+ATOM 450 C ??? 1 -3.238 16.255 6.678
+ATOM 451 C ??? 1 -1.830 16.039 6.216
+ATOM 452 O ??? 1 -1.871 15.509 4.883
+ATOM 453 C ??? 1 -0.873 17.253 6.173
+ATOM 454 O ??? 1 -0.153 17.520 7.416
+ATOM 455 C ??? 1 0.090 16.942 5.027
+ATOM 456 C ??? 1 -0.595 15.819 4.260
+ATOM 457 N ??? 1 -0.730 16.057 2.785
+ATOM 458 C ??? 1 0.227 15.578 1.903
+ATOM 459 O ??? 1 1.293 15.046 2.291
+ATOM 460 N ??? 1 -0.055 15.614 0.600
+ATOM 461 C ??? 1 -1.197 16.106 0.107
+ATOM 462 N ??? 1 -1.457 15.971 -1.213
+ATOM 463 C ??? 1 -2.157 16.670 0.937
+ATOM 464 C ??? 1 -1.890 16.634 2.320
+ATOM 465 P ??? 1 0.085 19.035 7.891
+ATOM 466 O ??? 1 -1.103 19.918 7.465
+ATOM 467 O ??? 1 0.455 19.118 9.333
+ATOM 468 O ??? 1 1.304 19.503 6.967
+ATOM 469 C ??? 1 2.588 19.092 7.215
+ATOM 470 C ??? 1 3.346 19.369 5.986
+ATOM 471 O ??? 1 2.968 18.509 4.924
+ATOM 472 C ??? 1 3.325 20.751 5.383
+ATOM 473 O ??? 1 3.907 21.749 6.266
+ATOM 474 C ??? 1 4.203 20.393 4.162
+ATOM 475 C ??? 1 3.516 19.074 3.711
+ATOM 476 N ??? 1 2.407 19.227 2.697
+ATOM 477 C ??? 1 1.165 19.783 2.799
+ATOM 478 N ??? 1 0.472 19.784 1.639
+ATOM 479 C ??? 1 1.290 19.206 0.763
+ATOM 480 C ??? 1 1.097 18.852 -0.624
+ATOM 481 O ??? 1 0.123 18.893 -1.321
+ATOM 482 N ??? 1 2.227 18.334 -1.206
+ATOM 483 C ??? 1 3.438 18.092 -0.570
+ATOM 484 N ??? 1 4.500 17.628 -1.280
+ATOM 485 N ??? 1 3.571 18.322 0.734
+ATOM 486 C ??? 1 2.483 18.897 1.373
+CONECT 1 2
+CONECT 2 1 3
+CONECT 3 2 4 5
+CONECT 4 3 8
+CONECT 5 3 6 7
+CONECT 6 5 17
+CONECT 7 5 8
+CONECT 8 4 7 9
+CONECT 9 8 10 16
+CONECT 10 9 11 12
+CONECT 11 10
+CONECT 12 10 13
+CONECT 13 12 14 15
+CONECT 14 13
+CONECT 15 13 16
+CONECT 16 9 15
+CONECT 17 6 18 19 20
+CONECT 18 17
+CONECT 19 17
+CONECT 20 17 21
+CONECT 21 20 22
+CONECT 22 21 23 24
+CONECT 23 22 27
+CONECT 24 22 25 26
+CONECT 25 24 39
+CONECT 26 24 27
+CONECT 27 23 26 28
+CONECT 28 27 29 38
+CONECT 29 28 30
+CONECT 30 29 31
+CONECT 31 30 32 38
+CONECT 32 31 33 34
+CONECT 33 32
+CONECT 34 32 35
+CONECT 35 34 36 37
+CONECT 36 35
+CONECT 37 35 38
+CONECT 38 28 31 37
+CONECT 39 25 40 41 42
+CONECT 40 39
+CONECT 41 39
+CONECT 42 39 43
+CONECT 43 42 44
+CONECT 44 43 45 46
+CONECT 45 44 49
+CONECT 46 44 47 48
+CONECT 47 46 58
+CONECT 48 46 49
+CONECT 49 45 48 50
+CONECT 50 49 51 57
+CONECT 51 50 52 53
+CONECT 52 51
+CONECT 53 51 54
+CONECT 54 53 55 56
+CONECT 55 54
+CONECT 56 54 57
+CONECT 57 50 56
+CONECT 58 47 59 60 61
+CONECT 59 58
+CONECT 60 58
+CONECT 61 58 62
+CONECT 62 61 63
+CONECT 63 62 64 65
+CONECT 64 63 68
+CONECT 65 63 66 67
+CONECT 66 65 80
+CONECT 67 65 68
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+CONECT 71 70 72
+CONECT 72 71 73 79
+CONECT 73 72 74 75
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+CONECT 75 73 76
+CONECT 76 75 77 78
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+CONECT 78 76 79
+CONECT 79 69 72 78
+CONECT 80 66 81 82 83
+CONECT 81 80
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+CONECT 83 80 84
+CONECT 84 83 85
+CONECT 85 84 86 87
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+CONECT 88 87 101
+CONECT 89 87 90
+CONECT 90 86 89 91
+CONECT 91 90 92 100
+CONECT 92 91 93
+CONECT 93 92 94
+CONECT 94 93 95 100
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+CONECT 96 95
+CONECT 97 95 98
+CONECT 98 97 99
+CONECT 99 98 100
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+CONECT 101 88 102 103 104
+CONECT 102 101
+CONECT 103 101
+CONECT 104 101 105
+CONECT 105 104 106
+CONECT 106 105 107 108
+CONECT 107 106 111
+CONECT 108 106 109 110
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+CONECT 110 108 111
+CONECT 111 107 110 112
+CONECT 112 111 113 121
+CONECT 113 112 114
+CONECT 114 113 115
+CONECT 115 114 116 121
+CONECT 116 115 117 118
+CONECT 117 116
+CONECT 118 116 119
+CONECT 119 118 120
+CONECT 120 119 121
+CONECT 121 112 115 120
+CONECT 122 109 123 124 125
+CONECT 123 122
+CONECT 124 122
+CONECT 125 122 126
+CONECT 126 125 127
+CONECT 127 126 128 129
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+CONECT 129 127 130 131
+CONECT 130 129 142
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+CONECT 132 128 131 133
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+CONECT 137 136 138 139
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+CONECT 139 137 140 141
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+CONECT 154 153 155 156
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+CONECT 174 173 175 176
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+CONECT 183 181
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+CONECT 185 184 186
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+CONECT 188 186 189 190
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+CONECT 190 188 191
+CONECT 191 187 190 192
+CONECT 192 191 193 202
+CONECT 193 192 194
+CONECT 194 193 195
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+CONECT 233 232 234 243
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+CONECT 236 235 237 243
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+CONECT 253 252 254 255
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+CONECT 255 253 256
+CONECT 256 255 257 258
+CONECT 257 256
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+CONECT 370 369 371 372
+CONECT 371 370 375
+CONECT 372 370 373 374
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+CONECT 375 371 374 376
+CONECT 376 375 377 384
+CONECT 377 376 378 379
+CONECT 378 377
+CONECT 379 377 380
+CONECT 380 379 381 382
+CONECT 381 380
+CONECT 382 380 383 384
+CONECT 383 382
+CONECT 384 376 382
+CONECT 385 373 386 387 388
+CONECT 386 385
+CONECT 387 385
+CONECT 388 385 389
+CONECT 389 388 390
+CONECT 390 389 391 392
+CONECT 391 390 395
+CONECT 392 390 393 394
+CONECT 393 392 405
+CONECT 394 392 395
+CONECT 395 391 394 396
+CONECT 396 395 397 404
+CONECT 397 396 398 399
+CONECT 398 397
+CONECT 399 397 400
+CONECT 400 399 401 402
+CONECT 401 400
+CONECT 402 400 403 404
+CONECT 403 402
+CONECT 404 396 402
+CONECT 405 393 406 407 408
+CONECT 406 405
+CONECT 407 405
+CONECT 408 405 409
+CONECT 409 408 410
+CONECT 410 409 411 412
+CONECT 411 410 415
+CONECT 412 410 413 414
+CONECT 413 412 424
+CONECT 414 412 415
+CONECT 415 411 414 416
+CONECT 416 415 417 423
+CONECT 417 416 418 419
+CONECT 418 417
+CONECT 419 417 420
+CONECT 420 419 421 422
+CONECT 421 420
+CONECT 422 420 423
+CONECT 423 416 422
+CONECT 424 413 425 426 427
+CONECT 425 424
+CONECT 426 424
+CONECT 427 424 428
+CONECT 428 427 429
+CONECT 429 428 430 431
+CONECT 430 429 434
+CONECT 431 429 432 433
+CONECT 432 431 446
+CONECT 433 431 434
+CONECT 434 430 433 435
+CONECT 435 434 436 445
+CONECT 436 435 437
+CONECT 437 436 438
+CONECT 438 437 439 445
+CONECT 439 438 440 441
+CONECT 440 439
+CONECT 441 439 442
+CONECT 442 441 443 444
+CONECT 443 442
+CONECT 444 442 445
+CONECT 445 435 438 444
+CONECT 446 432 447 448 449
+CONECT 447 446
+CONECT 448 446
+CONECT 449 446 450
+CONECT 450 449 451
+CONECT 451 450 452 453
+CONECT 452 451 456
+CONECT 453 451 454 455
+CONECT 454 453 465
+CONECT 455 453 456
+CONECT 456 452 455 457
+CONECT 457 456 458 464
+CONECT 458 457 459 460
+CONECT 459 458
+CONECT 460 458 461
+CONECT 461 460 462 463
+CONECT 462 461
+CONECT 463 461 464
+CONECT 464 457 463
+CONECT 465 454 466 467 468
+CONECT 466 465
+CONECT 467 465
+CONECT 468 465 469
+CONECT 469 468 470
+CONECT 470 469 471 472
+CONECT 471 470 475
+CONECT 472 470 473 474
+CONECT 473 472
+CONECT 474 472 475
+CONECT 475 471 474 476
+CONECT 476 475 477 486
+CONECT 477 476 478
+CONECT 478 477 479
+CONECT 479 478 480 486
+CONECT 480 479 481 482
+CONECT 481 480
+CONECT 482 480 483
+CONECT 483 482 484 485
+CONECT 484 483
+CONECT 485 483 486
+CONECT 486 476 479 485
+END
Index: sasview/test/coordinate_data/sld_file.sld
===================================================================
--- sasview/test/coordinate_data/sld_file.sld (revision b655ed7240dbb1906c9753b3b01b4b750a8c808a)
+++ sasview/test/coordinate_data/sld_file.sld (revision b655ed7240dbb1906c9753b3b01b4b750a8c808a)
@@ -0,0 +1,553 @@
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+22.5 -4.5 4.5 0 1.03238e-06 1.03238e-06 0
+22.5 -4.5 13.5 0 1.03238e-06 1.03238e-06 0
+22.5 -4.5 22.5 0 1.03238e-06 1.03238e-06 0
+22.5 -4.5 31.5 0 1.03238e-06 1.03238e-06 0
+22.5 4.5 -31.5 0 1.03238e-06 1.03238e-06 0
+22.5 4.5 -22.5 0 1.03238e-06 1.03238e-06 0
+22.5 4.5 -13.5 0 1.03238e-06 1.03238e-06 0
+22.5 4.5 -4.5 0 1.03238e-06 1.03238e-06 0
+22.5 4.5 4.5 0 1.03238e-06 1.03238e-06 0
+22.5 4.5 13.5 0 1.03238e-06 1.03238e-06 0
+22.5 4.5 22.5 0 1.03238e-06 1.03238e-06 0
+22.5 4.5 31.5 0 1.03238e-06 1.03238e-06 0
+22.5 13.5 -31.5 0 1.03238e-06 1.03238e-06 0
+22.5 13.5 -22.5 0 1.03238e-06 1.03238e-06 0
+22.5 13.5 -13.5 0 1.03238e-06 1.03238e-06 0
+22.5 13.5 -4.5 0 1.03238e-06 1.03238e-06 0
+22.5 13.5 4.5 0 1.03238e-06 1.03238e-06 0
+22.5 13.5 13.5 0 1.03238e-06 1.03238e-06 0
+22.5 13.5 22.5 0 1.03238e-06 1.03238e-06 0
+22.5 13.5 31.5 0 1.03238e-06 1.03238e-06 0
+22.5 22.5 -31.5 0 0 0 1.46e-06
+22.5 22.5 -22.5 0 1.03238e-06 1.03238e-06 0
+22.5 22.5 -13.5 0 1.03238e-06 1.03238e-06 0
+22.5 22.5 -4.5 0 1.03238e-06 1.03238e-06 0
+22.5 22.5 4.5 0 1.03238e-06 1.03238e-06 0
+22.5 22.5 13.5 0 1.03238e-06 1.03238e-06 0
+22.5 22.5 22.5 0 1.03238e-06 1.03238e-06 0
+22.5 22.5 31.5 0 0 0 1.46e-06
+22.5 31.5 -22.5 0 0 0 1.46e-06
+22.5 31.5 -13.5 0 1.03238e-06 1.03238e-06 0
+22.5 31.5 -4.5 0 1.03238e-06 1.03238e-06 0
+22.5 31.5 4.5 0 1.03238e-06 1.03238e-06 0
+22.5 31.5 13.5 0 1.03238e-06 1.03238e-06 0
+22.5 31.5 22.5 0 0 0 1.46e-06
+31.5 -31.5 -4.5 0 0 0 1.46e-06
+31.5 -31.5 4.5 0 0 0 1.46e-06
+31.5 -22.5 -22.5 0 0 0 1.46e-06
+31.5 -22.5 -13.5 0 1.03238e-06 1.03238e-06 0
+31.5 -22.5 -4.5 0 1.03238e-06 1.03238e-06 0
+31.5 -22.5 4.5 0 1.03238e-06 1.03238e-06 0
+31.5 -22.5 13.5 0 1.03238e-06 1.03238e-06 0
+31.5 -22.5 22.5 0 0 0 1.46e-06
+31.5 -13.5 -22.5 0 1.03238e-06 1.03238e-06 0
+31.5 -13.5 -13.5 0 1.03238e-06 1.03238e-06 0
+31.5 -13.5 -4.5 0 1.03238e-06 1.03238e-06 0
+31.5 -13.5 4.5 0 1.03238e-06 1.03238e-06 0
+31.5 -13.5 13.5 0 1.03238e-06 1.03238e-06 0
+31.5 -13.5 22.5 0 1.03238e-06 1.03238e-06 0
+31.5 -4.5 -31.5 0 0 0 1.46e-06
+31.5 -4.5 -22.5 0 1.03238e-06 1.03238e-06 0
+31.5 -4.5 -13.5 0 1.03238e-06 1.03238e-06 0
+31.5 -4.5 -4.5 0 1.03238e-06 1.03238e-06 0
+31.5 -4.5 4.5 0 1.03238e-06 1.03238e-06 0
+31.5 -4.5 13.5 0 1.03238e-06 1.03238e-06 0
+31.5 -4.5 22.5 0 1.03238e-06 1.03238e-06 0
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+31.5 4.5 -31.5 0 0 0 1.46e-06
+31.5 4.5 -22.5 0 1.03238e-06 1.03238e-06 0
+31.5 4.5 -13.5 0 1.03238e-06 1.03238e-06 0
+31.5 4.5 -4.5 0 1.03238e-06 1.03238e-06 0
+31.5 4.5 4.5 0 1.03238e-06 1.03238e-06 0
+31.5 4.5 13.5 0 1.03238e-06 1.03238e-06 0
+31.5 4.5 22.5 0 1.03238e-06 1.03238e-06 0
+31.5 4.5 31.5 0 0 0 1.46e-06
+31.5 13.5 -22.5 0 1.03238e-06 1.03238e-06 0
+31.5 13.5 -13.5 0 1.03238e-06 1.03238e-06 0
+31.5 13.5 -4.5 0 1.03238e-06 1.03238e-06 0
+31.5 13.5 4.5 0 1.03238e-06 1.03238e-06 0
+31.5 13.5 13.5 0 1.03238e-06 1.03238e-06 0
+31.5 13.5 22.5 0 1.03238e-06 1.03238e-06 0
+31.5 22.5 -22.5 0 0 0 1.46e-06
+31.5 22.5 -13.5 0 1.03238e-06 1.03238e-06 0
+31.5 22.5 -4.5 0 1.03238e-06 1.03238e-06 0
+31.5 22.5 4.5 0 1.03238e-06 1.03238e-06 0
+31.5 22.5 13.5 0 1.03238e-06 1.03238e-06 0
+31.5 22.5 22.5 0 0 0 1.46e-06
+31.5 31.5 -4.5 0 0 0 1.46e-06
+31.5 31.5 4.5 0 0 0 1.46e-06
+40.5 -13.5 -13.5 0 0 0 1.46e-06
+40.5 -13.5 -4.5 0 0 0 1.46e-06
+40.5 -13.5 4.5 0 0 0 1.46e-06
+40.5 -13.5 13.5 0 0 0 1.46e-06
+40.5 -4.5 -13.5 0 0 0 1.46e-06
+40.5 -4.5 -4.5 0 1.03238e-06 1.03238e-06 0
+40.5 -4.5 4.5 0 1.03238e-06 1.03238e-06 0
+40.5 -4.5 13.5 0 0 0 1.46e-06
+40.5 4.5 -13.5 0 0 0 1.46e-06
+40.5 4.5 -4.5 0 1.03238e-06 1.03238e-06 0
+40.5 4.5 4.5 0 1.03238e-06 1.03238e-06 0
+40.5 4.5 13.5 0 0 0 1.46e-06
+40.5 13.5 -13.5 0 0 0 1.46e-06
+40.5 13.5 -4.5 0 0 0 1.46e-06
+40.5 13.5 4.5 0 0 0 1.46e-06
+40.5 13.5 13.5 0 0 0 1.46e-06
Index: sasview/test/media/testdata_help.rst
===================================================================
--- sasview/test/media/testdata_help.rst (revision a32aa3e14373298a264100bc214787fdafb3773f)
+++ sasview/test/media/testdata_help.rst (revision da456fba6ab06ddec7ae847f352aff18d1d855d1)
@@ -7,27 +7,36 @@
sub-folder in your SasView installation folder.
-The data sets are organized based on their data structure; 1D data, 2D data,
-SASVIEW saved states, and data in formats that are not yet implemented but
-which are in the works for future versions.
+The test data sets are organized based on their data structure:
-1D data sets have at least two columns of data with Intensity (assumed
-absolute units) on the Y-axis and Q on the X-axis.
-
-2D data sets are data sets that give the deduced intensity for each detector
-pixel. Depending on the file extension, uncertainty and meta data may also be
-available.
-
-Saved states are projects and analyses saved by the SasView program. A single
-analysis file contains the data and parameters for a single fit (.fit), p(r)
-inversion (.pr), or invariant calculation (.inv). A project file (.svs) contains
-the results for every active analysis.
-
-Some of the available test data is described below.
+- *1D data*
+- *2D data*
+- *coordinate data*
+- *image data*
+- *SESANS data*
+- *save states*
+- *upcoming formats*
.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
+1D Data
+^^^^^^^
+1D data sets EITHER have:
+
+- at least two columns of data with I(Q) (assumed to be in absolute units) on the y-axis and Q on the x-axis. And additional columns of data may carry uncertainty data, resolution data, or other metadata.
+
+OR:
+
+- the I(Q) and Q data in separate files *with no other information*.
+
+Data in the latter format need to be converted to a single file format with the :ref:`File_Converter_Tool` before they can be analysed in SasView.
+
1D Test Data
-^^^^^^^^^^^^
+............
+33837rear_1D_1.75_16.5
+ - Data from a magnetically-oriented surfactant liquid crystal output by the Mantid framework. The data was collected on the SANS2D instrument at ISIS.
+10wtAOT_Reline_120_reduced / Anton-Paar_PDH / saxsess_example
+ - Data from Anton-Paar SAXSess instruments saved in Otto Glatter's PDH format.
+
AOT_Microemulsion
- Aerosol-OT surfactant stabilised oil-in-water microemulsion data at three
@@ -35,5 +44,16 @@
(surfactant layer).
- Suitable for testing simultaneous fitting.
-
+
+APS_DND-CAT
+ - ASCII data from the DND-CAT beamline at the APS.
+
+APS_X / APS_Y
+ - ASCII data output by a reduction software package at the APS.
+ - Suitable for testing the :ref:`File_Converter_Tool` .
+
+FIT2D_I / FIT2D_Q
+ - ASCII data output by the FIT2D software package at the ESRF.
+ - Suitable for testing the :ref:`File_Converter_Tool` .
+
hSDS_D2O
- h25-sodium dodecyl sulphate solutions at two concentrations: 0.5wt% (just
@@ -42,8 +62,8 @@
- Suitable for testing charged S(Q) models.
-P123_D2O
- - Lyotropic liquid crystalline solutions of non-ionic ABA block copolymer
- Pluronic P123 in water at three concentrations: 10wt%, 30wt%, and 40wt%.
- - Suitable for testing paracrystal models.
+ISIS_83404 / ISIS_98929
+ - Polyamide-6 fibres hydrated in D2O exhibiting a broad lamellar peak from the semi-crystalline nanostructure.
+ - This is the *same data* as that in Z8300* / Z9800* but in an amalgamated ASCII format!
+ - Suitable for testing :ref:`Correlation_Function_Analysis` .
ISIS_Polymer_Blend_TK49
@@ -52,8 +72,25 @@
- Suitable for testing Poly_GaussCoil and RPA10 models.
+P123_D2O
+ - Lyotropic liquid crystalline solutions of non-ionic ABA block copolymer
+ Pluronic P123 in water at three concentrations: 10wt%, 30wt%, and 40wt%.
+ - Suitable for testing paracrystal models.
+
+Z8300*.I1D / Z8300*.QAX / Z9800*.I1D / Z9800*.QAX
+ - BSL/OTOKO data from polyamide-6 fibres hydrated in D2O exhibiting a broad lamellar peak from the semi-crystalline nanostructure.
+ - This is the *same data* as that in ISIS_83404 / ISIS_98929 but in an older separated format!
+ - Suitable for testing the :ref:`File_Converter_Tool` .
+ - Suitable for testing :ref:`Correlation_Function_Analysis` .
+
.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
+2D Data
+^^^^^^^
+2D data sets are data sets that give the reduced intensity for each Qx-Qy bin. Depending on the file format, uncertainty data and metadata may also be available.
+
2D Test Data
-^^^^^^^^^^^^
+............
+33837rear_2D_1.75_16.5
+ - Data from a magnetically-oriented surfactant liquid crystal output by the Mantid framework. The data was collected on the SANS2D instrument at ISIS.
P123_D2O
@@ -64,24 +101,76 @@
.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
+Coordinate Data
+^^^^^^^^^^^^^^^
+Coordinate data sets, such as PDB or OMF files, and which describe a specific structure, are designed to be read and viewed in the :ref:`SANS_Calculator_Tool` .
+
+Coordinate Test Data
+....................
+A_Raw_Example-1
+ - OMF format data file from a simulation of magnetic spheres.
+
+diamond
+ - PDB format data file for diamond.
+
+dna
+ - PDB format data file for DNA.
+
+sld_file
+ - Example SLD format data file.
+
+.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
+
+Image Data
+^^^^^^^^^^
+Image data sets are designed to be read by the :ref:`Image_Viewer_Tool` . They can be converted into synthetic 2D data.
+
+Image Test Data
+...............
+ISIS_98940
+ - Polyamide-6 fibres hydrated in D2O exhibiting a broad lamellar peak from the semi-crystalline nanostructure.
+ - Data is presented in Windows Bitmap (BMP), GIF, JPEG (JPG), PNG, and TIFF (TIF) formats.
+
+.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
+
+SESANS Data
+^^^^^^^^^^^
+SESANS (Spin-Echo SANS) data sets primarily contain the neutron polarisation as a function of the spin-echo length. Also see :ref:`SESANS` .
+
+SESANS Test Data
+................
+spheres2micron
+ - SESANS data from 2 micron polystyrene spheres in 53% H2O / 47% D2O.
+
+.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
+
+Save States
+^^^^^^^^^^^
+Saved states are projects and analyses saved by the SasView program. A single
+analysis file contains the data and parameters for a single fit (.fit), p(r)
+inversion (.prv), or invariant calculation (.inv). A project file (.svs) contains
+the results for every active analysis in a SasView session.
+
Saved State Test Data
-^^^^^^^^^^^^^^^^^^^^^
+.....................
+fitstate.fitv
+ - a saved fitting analysis.
-_phi_weights.txt
+test.inv
+ - a saved invariant analysis.
-_radius_dist.txt
+test002.inv
+ - a saved invariant analysis.
-_THETA_weights.txt
-
-fitstate.fitv
+prstate.prv
+ - a saved P(r) analysis.
newone.svs
+ - a saved SasView project.
-prstate.prv
+.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-sld_file.sld
-
-test.inv
-
-test002.inv
+Upcoming Formats
+^^^^^^^^^^^^^^^^
+Data in this folder are in formats that are not yet implemented in SasView but which might be in future versions of the program.
.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
@@ -89,12 +178,11 @@
Other Test Data
^^^^^^^^^^^^^^^
+phi_weights.txt
-1000A_sphere_sm.xml
+radius_dist.txt
-diamond.pdb
-
-dna.pdb
+THETA_weights.txt
.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
-.. note:: This help document was last changed by Steve King, 26Jun2015
+.. note:: This help document was last changed by Steve King, 06Oct2016
Index: sasview/test/other_files/phi_weights.txt
===================================================================
--- sasview/test/other_files/phi_weights.txt (revision b655ed7240dbb1906c9753b3b01b4b750a8c808a)
+++ sasview/test/other_files/phi_weights.txt (revision b655ed7240dbb1906c9753b3b01b4b750a8c808a)
@@ -0,0 +1,2 @@
+0 1
+3 0.011109
Index: sasview/test/other_files/radius_dist.txt
===================================================================
--- sasview/test/other_files/radius_dist.txt (revision b655ed7240dbb1906c9753b3b01b4b750a8c808a)
+++ sasview/test/other_files/radius_dist.txt (revision b655ed7240dbb1906c9753b3b01b4b750a8c808a)
@@ -0,0 +1,4 @@
+5 1
+6 1
+4 1
+
Index: sasview/test/other_files/theta_weights.txt
===================================================================
--- sasview/test/other_files/theta_weights.txt (revision b655ed7240dbb1906c9753b3b01b4b750a8c808a)
+++ sasview/test/other_files/theta_weights.txt (revision b655ed7240dbb1906c9753b3b01b4b750a8c808a)
@@ -0,0 +1,1000 @@
+0 1
+0.00157237 0.999999
+0.00314474 0.999995
+0.00471712 0.999989
+0.00628949 0.99998
+0.00786186 0.999969
+0.00943423 0.999955
+0.0110066 0.999939
+0.012579 0.999921
+0.0141514 0.9999
+0.0157237 0.999876
+0.0172961 0.99985
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+0.0204408 0.999791
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Index: sview/test/save_states/_THETA_weights.txt
===================================================================
--- sasview/test/save_states/_THETA_weights.txt (revision bbb8a56d753ce6da1c8c38b8712e120b99b3158a)
+++ (revision )
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-1.04091 0.581731
-1.04248 0.580779
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-1.04563 0.578875
-1.0472 0.577923
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-1.05192 0.575069
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-1.05663 0.572216
-1.05821 0.571266
-1.05978 0.570315
-1.06135 0.569365
-1.06292 0.568415
-1.0645 0.567465
-1.06607 0.566515
-1.06764 0.565566
-1.06921 0.564617
-1.07079 0.563667
-1.07236 0.562718
-1.07393 0.56177
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-1.07708 0.559873
-1.07865 0.558925
-1.08022 0.557977
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-1.15884 0.510965
-1.16041 0.510035
-1.16198 0.509104
-1.16356 0.508174
-1.16513 0.507245
-1.1667 0.506316
-1.16827 0.505387
-1.16985 0.504459
-1.17142 0.503531
-1.17299 0.502604
-1.17456 0.501677
-1.17613 0.500751
-1.17771 0.499825
-1.17928 0.4989
-1.18085 0.497975
-1.18242 0.497051
-1.184 0.496127
-1.18557 0.495203
-1.18714 0.494281
-1.18871 0.493358
-1.19029 0.492436
-1.19186 0.491515
-1.19343 0.490594
-1.195 0.489674
-1.19658 0.488754
-1.19815 0.487835
-1.19972 0.486916
-1.20129 0.485997
-1.20286 0.48508
-1.20444 0.484163
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-1.20758 0.48233
-1.20915 0.481414
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-1.2123 0.479585
-1.21387 0.478671
-1.21544 0.477758
-1.21702 0.476845
-1.21859 0.475933
-1.22016 0.475021
-1.22173 0.47411
-1.22331 0.473199
-1.22488 0.472289
-1.22645 0.47138
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-1.2296 0.469563
-1.23117 0.468656
-1.23274 0.467749
-1.23431 0.466842
-1.23588 0.465937
-1.23746 0.465032
-1.23903 0.464127
-1.2406 0.463223
-1.24217 0.46232
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-1.28306 0.439061
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-1.2862 0.437291
-1.28777 0.436407
-1.28935 0.435524
-1.29092 0.434641
-1.29249 0.433759
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-1.29563 0.431998
-1.29721 0.431118
-1.29878 0.430239
-1.30035 0.429361
-1.30192 0.428483
-1.3035 0.427607
-1.30507 0.42673
-1.30664 0.425855
-1.30821 0.424981
-1.30979 0.424107
-1.31136 0.423234
-1.31293 0.422361
-1.3145 0.42149
-1.31608 0.420619
-1.31765 0.419749
-1.31922 0.41888
-1.32079 0.418011
-1.32237 0.417144
-1.32394 0.416277
-1.32551 0.41541
-1.32708 0.414545
-1.32865 0.41368
-1.33023 0.412817
-1.3318 0.411953
-1.33337 0.411091
-1.33494 0.41023
-1.33652 0.409369
-1.33809 0.408509
-1.33966 0.40765
-1.34123 0.406792
-1.34281 0.405934
-1.34438 0.405078
-1.34595 0.404222
-1.34752 0.403367
-1.3491 0.402512
-1.35067 0.401659
-1.35224 0.400806
-1.35381 0.399955
-1.35538 0.399104
-1.35696 0.398253
-1.35853 0.397404
-1.3601 0.396556
-1.36167 0.395708
-1.36325 0.394861
-1.36482 0.394015
-1.36639 0.39317
-1.36796 0.392326
-1.36954 0.391482
-1.37111 0.39064
-1.37268 0.389798
-1.37425 0.388957
-1.37583 0.388117
-1.3774 0.387278
-1.37897 0.38644
-1.38054 0.385602
-1.38212 0.384765
-1.38369 0.38393
-1.38526 0.383095
-1.38683 0.382261
-1.3884 0.381428
-1.38998 0.380595
-1.39155 0.379764
-1.39312 0.378934
-1.39469 0.378104
-1.39627 0.377275
-1.39784 0.376447
-1.39941 0.37562
-1.40098 0.374794
-1.40256 0.373969
-1.40413 0.373145
-1.4057 0.372322
-1.40727 0.371499
-1.40885 0.370677
-1.41042 0.369857
-1.41199 0.369037
-1.41356 0.368218
-1.41514 0.3674
-1.41671 0.366583
-1.41828 0.365767
-1.41985 0.364952
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-1.423 0.363324
-1.42457 0.362512
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-1.43715 0.356045
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-1.44029 0.354438
-1.44187 0.353636
-1.44344 0.352834
-1.44501 0.352034
-1.44658 0.351235
-1.44815 0.350436
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-1.4513 0.348842
-1.45287 0.348047
-1.45444 0.347252
-1.45602 0.346458
-1.45759 0.345666
-1.45916 0.344874
-1.46073 0.344083
-1.46231 0.343293
-1.46388 0.342505
-1.46545 0.341717
-1.46702 0.34093
-1.4686 0.340144
-1.47017 0.339359
-1.47174 0.338575
-1.47331 0.337792
-1.47489 0.33701
-1.47646 0.336229
-1.47803 0.335449
-1.4796 0.33467
-1.48117 0.333891
-1.48275 0.333114
-1.48432 0.332338
-1.48589 0.331563
-1.48746 0.330789
-1.48904 0.330016
-1.49061 0.329244
-1.49218 0.328472
-1.49375 0.327702
-1.49533 0.326933
-1.4969 0.326165
-1.49847 0.325398
-1.50004 0.324631
-1.50162 0.323866
-1.50319 0.323102
-1.50476 0.322339
-1.50633 0.321577
-1.50791 0.320816
-1.50948 0.320055
-1.51105 0.319296
-1.51262 0.318538
-1.51419 0.317781
-1.51577 0.317025
-1.51734 0.31627
-1.51891 0.315516
-1.52048 0.314763
-1.52206 0.314011
-1.52363 0.31326
-1.5252 0.31251
-1.52677 0.311761
-1.52835 0.311013
-1.52992 0.310266
-1.53149 0.30952
-1.53306 0.308775
-1.53464 0.308032
-1.53621 0.307289
-1.53778 0.306547
-1.53935 0.305806
-1.54092 0.305067
-1.5425 0.304328
-1.54407 0.30359
-1.54564 0.302854
-1.54721 0.302118
-1.54879 0.301384
-1.55036 0.300651
-1.55193 0.299918
-1.5535 0.299187
-1.55508 0.298456
-1.55665 0.297727
-1.55822 0.296999
-1.55979 0.296272
-1.56137 0.295546
-1.56294 0.294821
-1.56451 0.294097
-1.56608 0.293374
-1.56766 0.292652
-1.56923 0.291931
-1.5708 0.291211
Index: sview/test/save_states/_phi_weights.txt
===================================================================
--- sasview/test/save_states/_phi_weights.txt (revision bbb8a56d753ce6da1c8c38b8712e120b99b3158a)
+++ (revision )
@@ -1,2 +1,0 @@
-0 1
-3 0.011109
Index: sview/test/save_states/_radius_dist.txt
===================================================================
--- sasview/test/save_states/_radius_dist.txt (revision bbb8a56d753ce6da1c8c38b8712e120b99b3158a)
+++ (revision )
@@ -1,4 +1,0 @@
-5 1
-6 1
-4 1
-
Index: sview/test/save_states/sld_file.sld
===================================================================
--- sasview/test/save_states/sld_file.sld (revision bbb8a56d753ce6da1c8c38b8712e120b99b3158a)
+++ (revision )
@@ -1,553 +1,0 @@
-X Y Z SLDN SLDMx SLDMy SLDMz
--40.5 -13.5 -13.5 0 0 0 1.46e-06
--40.5 -13.5 -4.5 0 0 0 1.46e-06
--40.5 -13.5 4.5 0 0 0 1.46e-06
--40.5 -13.5 13.5 0 0 0 1.46e-06
--40.5 -4.5 -13.5 0 0 0 1.46e-06
--40.5 -4.5 -4.5 0 1.03238e-06 1.03238e-06 0
--40.5 -4.5 4.5 0 1.03238e-06 1.03238e-06 0
--40.5 -4.5 13.5 0 0 0 1.46e-06
--40.5 4.5 -13.5 0 0 0 1.46e-06
--40.5 4.5 -4.5 0 1.03238e-06 1.03238e-06 0
--40.5 4.5 4.5 0 1.03238e-06 1.03238e-06 0
--40.5 4.5 13.5 0 0 0 1.46e-06
--40.5 13.5 -13.5 0 0 0 1.46e-06
--40.5 13.5 -4.5 0 0 0 1.46e-06
--40.5 13.5 4.5 0 0 0 1.46e-06
--40.5 13.5 13.5 0 0 0 1.46e-06
--31.5 -31.5 -4.5 0 0 0 1.46e-06
--31.5 -31.5 4.5 0 0 0 1.46e-06
--31.5 -22.5 -22.5 0 0 0 1.46e-06
--31.5 -22.5 -13.5 0 1.03238e-06 1.03238e-06 0
--31.5 -22.5 -4.5 0 1.03238e-06 1.03238e-06 0
--31.5 -22.5 4.5 0 1.03238e-06 1.03238e-06 0
--31.5 -22.5 13.5 0 1.03238e-06 1.03238e-06 0
--31.5 -22.5 22.5 0 0 0 1.46e-06
--31.5 -13.5 -22.5 0 1.03238e-06 1.03238e-06 0
--31.5 -13.5 -13.5 0 1.03238e-06 1.03238e-06 0
--31.5 -13.5 -4.5 0 1.03238e-06 1.03238e-06 0
--31.5 -13.5 4.5 0 1.03238e-06 1.03238e-06 0
--31.5 -13.5 13.5 0 1.03238e-06 1.03238e-06 0
--31.5 -13.5 22.5 0 1.03238e-06 1.03238e-06 0
--31.5 -4.5 -31.5 0 0 0 1.46e-06
--31.5 -4.5 -22.5 0 1.03238e-06 1.03238e-06 0
--31.5 -4.5 -13.5 0 1.03238e-06 1.03238e-06 0
--31.5 -4.5 -4.5 0 1.03238e-06 1.03238e-06 0
--31.5 -4.5 4.5 0 1.03238e-06 1.03238e-06 0
--31.5 -4.5 13.5 0 1.03238e-06 1.03238e-06 0
--31.5 -4.5 22.5 0 1.03238e-06 1.03238e-06 0
--31.5 -4.5 31.5 0 0 0 1.46e-06
--31.5 4.5 -31.5 0 0 0 1.46e-06
--31.5 4.5 -22.5 0 1.03238e-06 1.03238e-06 0
--31.5 4.5 -13.5 0 1.03238e-06 1.03238e-06 0
--31.5 4.5 -4.5 0 1.03238e-06 1.03238e-06 0
--31.5 4.5 4.5 0 1.03238e-06 1.03238e-06 0
--31.5 4.5 13.5 0 1.03238e-06 1.03238e-06 0
--31.5 4.5 22.5 0 1.03238e-06 1.03238e-06 0
--31.5 4.5 31.5 0 0 0 1.46e-06
--31.5 13.5 -22.5 0 1.03238e-06 1.03238e-06 0
--31.5 13.5 -13.5 0 1.03238e-06 1.03238e-06 0
--31.5 13.5 -4.5 0 1.03238e-06 1.03238e-06 0
--31.5 13.5 4.5 0 1.03238e-06 1.03238e-06 0
--31.5 13.5 13.5 0 1.03238e-06 1.03238e-06 0
--31.5 13.5 22.5 0 1.03238e-06 1.03238e-06 0
--31.5 22.5 -22.5 0 0 0 1.46e-06
--31.5 22.5 -13.5 0 1.03238e-06 1.03238e-06 0
--31.5 22.5 -4.5 0 1.03238e-06 1.03238e-06 0
--31.5 22.5 4.5 0 1.03238e-06 1.03238e-06 0
--31.5 22.5 13.5 0 1.03238e-06 1.03238e-06 0
--31.5 22.5 22.5 0 0 0 1.46e-06
--31.5 31.5 -4.5 0 0 0 1.46e-06
--31.5 31.5 4.5 0 0 0 1.46e-06
--22.5 -31.5 -22.5 0 0 0 1.46e-06
--22.5 -31.5 -13.5 0 1.03238e-06 1.03238e-06 0
--22.5 -31.5 -4.5 0 1.03238e-06 1.03238e-06 0
--22.5 -31.5 4.5 0 1.03238e-06 1.03238e-06 0
--22.5 -31.5 13.5 0 1.03238e-06 1.03238e-06 0
--22.5 -31.5 22.5 0 0 0 1.46e-06
--22.5 -22.5 -31.5 0 0 0 1.46e-06
--22.5 -22.5 -22.5 0 1.03238e-06 1.03238e-06 0
--22.5 -22.5 -13.5 0 1.03238e-06 1.03238e-06 0
--22.5 -22.5 -4.5 0 1.03238e-06 1.03238e-06 0
--22.5 -22.5 4.5 0 1.03238e-06 1.03238e-06 0
--22.5 -22.5 13.5 0 1.03238e-06 1.03238e-06 0
--22.5 -22.5 22.5 0 1.03238e-06 1.03238e-06 0
--22.5 -22.5 31.5 0 0 0 1.46e-06
--22.5 -13.5 -31.5 0 1.03238e-06 1.03238e-06 0
--22.5 -13.5 -22.5 0 1.03238e-06 1.03238e-06 0
--22.5 -13.5 -13.5 0 1.03238e-06 1.03238e-06 0
--22.5 -13.5 -4.5 0 1.03238e-06 1.03238e-06 0
--22.5 -13.5 4.5 0 1.03238e-06 1.03238e-06 0
--22.5 -13.5 13.5 0 1.03238e-06 1.03238e-06 0
--22.5 -13.5 22.5 0 1.03238e-06 1.03238e-06 0
--22.5 -13.5 31.5 0 1.03238e-06 1.03238e-06 0
--22.5 -4.5 -31.5 0 1.03238e-06 1.03238e-06 0
--22.5 -4.5 -22.5 0 1.03238e-06 1.03238e-06 0
--22.5 -4.5 -13.5 0 1.03238e-06 1.03238e-06 0
--22.5 -4.5 -4.5 0 1.03238e-06 1.03238e-06 0
--22.5 -4.5 4.5 0 1.03238e-06 1.03238e-06 0
--22.5 -4.5 13.5 0 1.03238e-06 1.03238e-06 0
--22.5 -4.5 22.5 0 1.03238e-06 1.03238e-06 0
--22.5 -4.5 31.5 0 1.03238e-06 1.03238e-06 0
--22.5 4.5 -31.5 0 1.03238e-06 1.03238e-06 0
--22.5 4.5 -22.5 0 1.03238e-06 1.03238e-06 0
--22.5 4.5 -13.5 0 1.03238e-06 1.03238e-06 0
--22.5 4.5 -4.5 0 1.03238e-06 1.03238e-06 0
--22.5 4.5 4.5 0 1.03238e-06 1.03238e-06 0
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-13.5 -4.5 4.5 0 1.03238e-06 1.03238e-06 0
-13.5 -4.5 13.5 0 1.03238e-06 1.03238e-06 0
-13.5 -4.5 22.5 0 1.03238e-06 1.03238e-06 0
-13.5 -4.5 31.5 0 1.03238e-06 1.03238e-06 0
-13.5 -4.5 40.5 0 0 0 1.46e-06
-13.5 4.5 -40.5 0 0 0 1.46e-06
-13.5 4.5 -31.5 0 1.03238e-06 1.03238e-06 0
-13.5 4.5 -22.5 0 1.03238e-06 1.03238e-06 0
-13.5 4.5 -13.5 0 1.03238e-06 1.03238e-06 0
-13.5 4.5 -4.5 0 1.03238e-06 1.03238e-06 0
-13.5 4.5 4.5 0 1.03238e-06 1.03238e-06 0
-13.5 4.5 13.5 0 1.03238e-06 1.03238e-06 0
-13.5 4.5 22.5 0 1.03238e-06 1.03238e-06 0
-13.5 4.5 31.5 0 1.03238e-06 1.03238e-06 0
-13.5 4.5 40.5 0 0 0 1.46e-06
-13.5 13.5 -40.5 0 0 0 1.46e-06
-13.5 13.5 -31.5 0 1.03238e-06 1.03238e-06 0
-13.5 13.5 -22.5 0 1.03238e-06 1.03238e-06 0
-13.5 13.5 -13.5 0 1.03238e-06 1.03238e-06 0
-13.5 13.5 -4.5 0 1.03238e-06 1.03238e-06 0
-13.5 13.5 4.5 0 1.03238e-06 1.03238e-06 0
-13.5 13.5 13.5 0 1.03238e-06 1.03238e-06 0
-13.5 13.5 22.5 0 1.03238e-06 1.03238e-06 0
-13.5 13.5 31.5 0 1.03238e-06 1.03238e-06 0
-13.5 13.5 40.5 0 0 0 1.46e-06
-13.5 22.5 -31.5 0 1.03238e-06 1.03238e-06 0
-13.5 22.5 -22.5 0 1.03238e-06 1.03238e-06 0
-13.5 22.5 -13.5 0 1.03238e-06 1.03238e-06 0
-13.5 22.5 -4.5 0 1.03238e-06 1.03238e-06 0
-13.5 22.5 4.5 0 1.03238e-06 1.03238e-06 0
-13.5 22.5 13.5 0 1.03238e-06 1.03238e-06 0
-13.5 22.5 22.5 0 1.03238e-06 1.03238e-06 0
-13.5 22.5 31.5 0 1.03238e-06 1.03238e-06 0
-13.5 31.5 -22.5 0 1.03238e-06 1.03238e-06 0
-13.5 31.5 -13.5 0 1.03238e-06 1.03238e-06 0
-13.5 31.5 -4.5 0 1.03238e-06 1.03238e-06 0
-13.5 31.5 4.5 0 1.03238e-06 1.03238e-06 0
-13.5 31.5 13.5 0 1.03238e-06 1.03238e-06 0
-13.5 31.5 22.5 0 1.03238e-06 1.03238e-06 0
-13.5 40.5 -13.5 0 0 0 1.46e-06
-13.5 40.5 -4.5 0 0 0 1.46e-06
-13.5 40.5 4.5 0 0 0 1.46e-06
-13.5 40.5 13.5 0 0 0 1.46e-06
-22.5 -31.5 -22.5 0 0 0 1.46e-06
-22.5 -31.5 -13.5 0 1.03238e-06 1.03238e-06 0
-22.5 -31.5 -4.5 0 1.03238e-06 1.03238e-06 0
-22.5 -31.5 4.5 0 1.03238e-06 1.03238e-06 0
-22.5 -31.5 13.5 0 1.03238e-06 1.03238e-06 0
-22.5 -31.5 22.5 0 0 0 1.46e-06
-22.5 -22.5 -31.5 0 0 0 1.46e-06
-22.5 -22.5 -22.5 0 1.03238e-06 1.03238e-06 0
-22.5 -22.5 -13.5 0 1.03238e-06 1.03238e-06 0
-22.5 -22.5 -4.5 0 1.03238e-06 1.03238e-06 0
-22.5 -22.5 4.5 0 1.03238e-06 1.03238e-06 0
-22.5 -22.5 13.5 0 1.03238e-06 1.03238e-06 0
-22.5 -22.5 22.5 0 1.03238e-06 1.03238e-06 0
-22.5 -22.5 31.5 0 0 0 1.46e-06
-22.5 -13.5 -31.5 0 1.03238e-06 1.03238e-06 0
-22.5 -13.5 -22.5 0 1.03238e-06 1.03238e-06 0
-22.5 -13.5 -13.5 0 1.03238e-06 1.03238e-06 0
-22.5 -13.5 -4.5 0 1.03238e-06 1.03238e-06 0
-22.5 -13.5 4.5 0 1.03238e-06 1.03238e-06 0
-22.5 -13.5 13.5 0 1.03238e-06 1.03238e-06 0
-22.5 -13.5 22.5 0 1.03238e-06 1.03238e-06 0
-22.5 -13.5 31.5 0 1.03238e-06 1.03238e-06 0
-22.5 -4.5 -31.5 0 1.03238e-06 1.03238e-06 0
-22.5 -4.5 -22.5 0 1.03238e-06 1.03238e-06 0
-22.5 -4.5 -13.5 0 1.03238e-06 1.03238e-06 0
-22.5 -4.5 -4.5 0 1.03238e-06 1.03238e-06 0
-22.5 -4.5 4.5 0 1.03238e-06 1.03238e-06 0
-22.5 -4.5 13.5 0 1.03238e-06 1.03238e-06 0
-22.5 -4.5 22.5 0 1.03238e-06 1.03238e-06 0
-22.5 -4.5 31.5 0 1.03238e-06 1.03238e-06 0
-22.5 4.5 -31.5 0 1.03238e-06 1.03238e-06 0
-22.5 4.5 -22.5 0 1.03238e-06 1.03238e-06 0
-22.5 4.5 -13.5 0 1.03238e-06 1.03238e-06 0
-22.5 4.5 -4.5 0 1.03238e-06 1.03238e-06 0
-22.5 4.5 4.5 0 1.03238e-06 1.03238e-06 0
-22.5 4.5 13.5 0 1.03238e-06 1.03238e-06 0
-22.5 4.5 22.5 0 1.03238e-06 1.03238e-06 0
-22.5 4.5 31.5 0 1.03238e-06 1.03238e-06 0
-22.5 13.5 -31.5 0 1.03238e-06 1.03238e-06 0
-22.5 13.5 -22.5 0 1.03238e-06 1.03238e-06 0
-22.5 13.5 -13.5 0 1.03238e-06 1.03238e-06 0
-22.5 13.5 -4.5 0 1.03238e-06 1.03238e-06 0
-22.5 13.5 4.5 0 1.03238e-06 1.03238e-06 0
-22.5 13.5 13.5 0 1.03238e-06 1.03238e-06 0
-22.5 13.5 22.5 0 1.03238e-06 1.03238e-06 0
-22.5 13.5 31.5 0 1.03238e-06 1.03238e-06 0
-22.5 22.5 -31.5 0 0 0 1.46e-06
-22.5 22.5 -22.5 0 1.03238e-06 1.03238e-06 0
-22.5 22.5 -13.5 0 1.03238e-06 1.03238e-06 0
-22.5 22.5 -4.5 0 1.03238e-06 1.03238e-06 0
-22.5 22.5 4.5 0 1.03238e-06 1.03238e-06 0
-22.5 22.5 13.5 0 1.03238e-06 1.03238e-06 0
-22.5 22.5 22.5 0 1.03238e-06 1.03238e-06 0
-22.5 22.5 31.5 0 0 0 1.46e-06
-22.5 31.5 -22.5 0 0 0 1.46e-06
-22.5 31.5 -13.5 0 1.03238e-06 1.03238e-06 0
-22.5 31.5 -4.5 0 1.03238e-06 1.03238e-06 0
-22.5 31.5 4.5 0 1.03238e-06 1.03238e-06 0
-22.5 31.5 13.5 0 1.03238e-06 1.03238e-06 0
-22.5 31.5 22.5 0 0 0 1.46e-06
-31.5 -31.5 -4.5 0 0 0 1.46e-06
-31.5 -31.5 4.5 0 0 0 1.46e-06
-31.5 -22.5 -22.5 0 0 0 1.46e-06
-31.5 -22.5 -13.5 0 1.03238e-06 1.03238e-06 0
-31.5 -22.5 -4.5 0 1.03238e-06 1.03238e-06 0
-31.5 -22.5 4.5 0 1.03238e-06 1.03238e-06 0
-31.5 -22.5 13.5 0 1.03238e-06 1.03238e-06 0
-31.5 -22.5 22.5 0 0 0 1.46e-06
-31.5 -13.5 -22.5 0 1.03238e-06 1.03238e-06 0
-31.5 -13.5 -13.5 0 1.03238e-06 1.03238e-06 0
-31.5 -13.5 -4.5 0 1.03238e-06 1.03238e-06 0
-31.5 -13.5 4.5 0 1.03238e-06 1.03238e-06 0
-31.5 -13.5 13.5 0 1.03238e-06 1.03238e-06 0
-31.5 -13.5 22.5 0 1.03238e-06 1.03238e-06 0
-31.5 -4.5 -31.5 0 0 0 1.46e-06
-31.5 -4.5 -22.5 0 1.03238e-06 1.03238e-06 0
-31.5 -4.5 -13.5 0 1.03238e-06 1.03238e-06 0
-31.5 -4.5 -4.5 0 1.03238e-06 1.03238e-06 0
-31.5 -4.5 4.5 0 1.03238e-06 1.03238e-06 0
-31.5 -4.5 13.5 0 1.03238e-06 1.03238e-06 0
-31.5 -4.5 22.5 0 1.03238e-06 1.03238e-06 0
-31.5 -4.5 31.5 0 0 0 1.46e-06
-31.5 4.5 -31.5 0 0 0 1.46e-06
-31.5 4.5 -22.5 0 1.03238e-06 1.03238e-06 0
-31.5 4.5 -13.5 0 1.03238e-06 1.03238e-06 0
-31.5 4.5 -4.5 0 1.03238e-06 1.03238e-06 0
-31.5 4.5 4.5 0 1.03238e-06 1.03238e-06 0
-31.5 4.5 13.5 0 1.03238e-06 1.03238e-06 0
-31.5 4.5 22.5 0 1.03238e-06 1.03238e-06 0
-31.5 4.5 31.5 0 0 0 1.46e-06
-31.5 13.5 -22.5 0 1.03238e-06 1.03238e-06 0
-31.5 13.5 -13.5 0 1.03238e-06 1.03238e-06 0
-31.5 13.5 -4.5 0 1.03238e-06 1.03238e-06 0
-31.5 13.5 4.5 0 1.03238e-06 1.03238e-06 0
-31.5 13.5 13.5 0 1.03238e-06 1.03238e-06 0
-31.5 13.5 22.5 0 1.03238e-06 1.03238e-06 0
-31.5 22.5 -22.5 0 0 0 1.46e-06
-31.5 22.5 -13.5 0 1.03238e-06 1.03238e-06 0
-31.5 22.5 -4.5 0 1.03238e-06 1.03238e-06 0
-31.5 22.5 4.5 0 1.03238e-06 1.03238e-06 0
-31.5 22.5 13.5 0 1.03238e-06 1.03238e-06 0
-31.5 22.5 22.5 0 0 0 1.46e-06
-31.5 31.5 -4.5 0 0 0 1.46e-06
-31.5 31.5 4.5 0 0 0 1.46e-06
-40.5 -13.5 -13.5 0 0 0 1.46e-06
-40.5 -13.5 -4.5 0 0 0 1.46e-06
-40.5 -13.5 4.5 0 0 0 1.46e-06
-40.5 -13.5 13.5 0 0 0 1.46e-06
-40.5 -4.5 -13.5 0 0 0 1.46e-06
-40.5 -4.5 -4.5 0 1.03238e-06 1.03238e-06 0
-40.5 -4.5 4.5 0 1.03238e-06 1.03238e-06 0
-40.5 -4.5 13.5 0 0 0 1.46e-06
-40.5 4.5 -13.5 0 0 0 1.46e-06
-40.5 4.5 -4.5 0 1.03238e-06 1.03238e-06 0
-40.5 4.5 4.5 0 1.03238e-06 1.03238e-06 0
-40.5 4.5 13.5 0 0 0 1.46e-06
-40.5 13.5 -13.5 0 0 0 1.46e-06
-40.5 13.5 -4.5 0 0 0 1.46e-06
-40.5 13.5 4.5 0 0 0 1.46e-06
-40.5 13.5 13.5 0 0 0 1.46e-06
Index: sasview/test/sesans_data/spheres2micron.ses
===================================================================
--- sasview/test/sesans_data/spheres2micron.ses (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
+++ sasview/test/sesans_data/spheres2micron.ses (revision 850a498341c296f7bc4d6699c6a3f68926e38332)
@@ -0,0 +1,131 @@
+DataFileTitle Polystyrene of Markus Strobl, Full Sine, ++ only
+Sample Polystyrene 2 um in 53% H2O, 47% D2O
+Settings D1=D2=20x8 mm,Ds = 16x10 mm (WxH), GF1 =scanning, GF2 = 2.5 A. 2 um polystyrene in 53% H2O, 47% D2O; 8.55% contrast
+Operator CPD
+Date ma 7 jul 2014 18:54:43
+ScanType sine one element scan
+Thickness [mm] 2
+Q_zmax [\AA^-1] 0.05
+Q_ymax [\AA^-1] 0.05
+
+spin echo length [nm] error SEL wavelength [nm] error wavelength polarisation error pol
+49.778 2.4889 0.211 0.01055 0.99782 0.0044367
+63.041 3.152 0.211 0.01055 1.0026 0.0047862
+76.487 3.8244 0.211 0.01055 0.99601 0.0060598
+89.847 4.4924 0.211 0.01055 0.99175 0.0058257
+103.41 5.1705 0.211 0.01055 0.99543 0.0060966
+116.95 5.8475 0.211 0.01055 0.99512 0.0048106
+130.61 6.5303 0.211 0.01055 0.9975 0.0062594
+144.37 7.2184 0.211 0.01055 0.99473 0.005293
+158.2 7.9102 0.211 0.01055 0.9927 0.0053389
+172.12 8.6062 0.211 0.01055 0.99453 0.0064548
+186.17 9.3087 0.211 0.01055 0.98641 0.0073259
+200.28 10.014 0.211 0.01055 0.98879 0.0078682
+214.46 10.723 0.211 0.01055 0.9895 0.0068058
+228.73 11.436 0.211 0.01055 0.99204 0.0082509
+243.12 12.156 0.211 0.01055 0.99406 0.0051381
+257.55 12.878 0.211 0.01055 0.97965 0.0055447
+272.22 13.611 0.211 0.01055 0.97982 0.0065843
+286.9 14.345 0.211 0.01055 0.97793 0.0071814
+301.73 15.087 0.211 0.01055 0.97835 0.0066197
+316.75 15.838 0.211 0.01055 0.98125 0.0069484
+331.82 16.591 0.211 0.01055 0.97828 0.0068737
+347.16 17.358 0.211 0.01055 0.97682 0.006744
+362.45 18.122 0.211 0.01055 0.98155 0.0059865
+378.09 18.904 0.211 0.01055 0.96446 0.0066788
+393.74 19.687 0.211 0.01055 0.97276 0.0073781
+409.61 20.481 0.211 0.01055 0.97101 0.0071053
+425.55 21.278 0.211 0.01055 0.97501 0.0068244
+441.91 22.096 0.211 0.01055 0.96958 0.0072272
+458.12 22.906 0.211 0.01055 0.95991 0.0064035
+474.77 23.739 0.211 0.01055 0.96219 0.0059227
+491.52 24.576 0.211 0.01055 0.96016 0.0058606
+508.51 25.426 0.211 0.01055 0.9509 0.0049836
+525.68 26.284 0.211 0.01055 0.95558 0.0055218
+543.08 27.154 0.211 0.01055 0.95079 0.0058258
+560.74 28.037 0.211 0.01055 0.9514 0.0043921
+578.69 28.935 0.211 0.01055 0.94562 0.0046962
+596.75 29.838 0.211 0.01055 0.94588 0.0047341
+615.17 30.758 0.211 0.01055 0.93958 0.0045821
+633.77 31.688 0.211 0.01055 0.93731 0.0043108
+652.82 32.641 0.211 0.01055 0.93664 0.0052044
+672.04 33.602 0.211 0.01055 0.93209 0.0035563
+691.57 34.578 0.211 0.01055 0.93385 0.0046002
+711.48 35.574 0.211 0.01055 0.93028 0.0051136
+731.67 36.583 0.211 0.01055 0.93012 0.0035279
+752.17 37.608 0.211 0.01055 0.92594 0.0039458
+773.1 38.655 0.211 0.01055 0.92352 0.0027613
+794.42 39.721 0.211 0.01055 0.91823 0.0034587
+816.14 40.807 0.211 0.01055 0.90862 0.0034262
+838.19 41.91 0.211 0.01055 0.91909 0.003498
+860.69 43.034 0.211 0.01055 0.91013 0.0030537
+883.74 44.187 0.211 0.01055 0.90449 0.0035391
+907.04 45.352 0.211 0.01055 0.90057 0.0029672
+930.95 46.547 0.211 0.01055 0.90316 0.0031245
+955.38 47.769 0.211 0.01055 0.89492 0.0030981
+980.25 49.013 0.211 0.01055 0.89636 0.0036625
+1005.7 50.284 0.211 0.01055 0.88808 0.0022652
+1031.7 51.586 0.211 0.01055 0.88665 0.0044622
+1058.3 52.914 0.211 0.01055 0.88205 0.0030275
+1085.5 54.276 0.211 0.01055 0.88257 0.0028637
+1113.4 55.669 0.211 0.01055 0.87629 0.0030312
+1141.9 57.093 0.211 0.01055 0.87732 0.0026539
+1171 58.55 0.211 0.01055 0.87361 0.0034591
+1201 60.052 0.211 0.01055 0.86595 0.0028129
+1231.6 61.582 0.211 0.01055 0.86804 0.0043311
+1263 63.151 0.211 0.01055 0.86676 0.0028806
+1295.2 64.762 0.211 0.01055 0.85655 0.0028657
+1328.4 66.419 0.211 0.01055 0.85794 0.0034773
+1362.3 68.113 0.211 0.01055 0.85521 0.0032798
+1397.1 69.854 0.211 0.01055 0.84974 0.0044537
+1432.9 71.644 0.211 0.01055 0.84149 0.0032738
+1469.7 73.487 0.211 0.01055 0.84801 0.0037874
+1507.5 75.376 0.211 0.01055 0.84334 0.003206
+1546.4 77.318 0.211 0.01055 0.83749 0.0040707
+1586.4 79.322 0.211 0.01055 0.83921 0.0049938
+1627.6 81.381 0.211 0.01055 0.83434 0.0057337
+1669.9 83.497 0.211 0.01055 0.82878 0.0062417
+1713.6 85.678 0.211 0.01055 0.82309 0.0080179
+1758.5 87.927 0.211 0.01055 0.82433 0.0074191
+1804.8 90.239 0.211 0.01055 0.82023 0.0076431
+1852.5 92.627 0.211 0.01055 0.82756 0.0063064
+1901.7 95.087 0.211 0.01055 0.82584 0.0052944
+1952.4 97.622 0.211 0.01055 0.82799 0.0050662
+2004.8 100.24 0.211 0.01055 0.82345 0.0043127
+2058.8 102.94 0.211 0.01055 0.82296 0.0038
+2114.5 105.72 0.211 0.01055 0.81987 0.0034072
+2172 108.6 0.211 0.01055 0.82021 0.0036752
+2231.4 111.57 0.211 0.01055 0.82765 0.0028851
+2292.8 114.64 0.211 0.01055 0.82664 0.0038942
+2356.2 117.81 0.211 0.01055 0.82702 0.0047371
+2421.8 121.09 0.211 0.01055 0.81593 0.0043772
+2489.6 124.48 0.211 0.01055 0.8251 0.0028026
+2559.5 127.98 0.211 0.01055 0.8292 0.0024574
+2631.9 131.59 0.211 0.01055 0.82626 0.0036198
+2706.8 135.34 0.211 0.01055 0.8208 0.0032314
+2784.3 139.22 0.211 0.01055 0.81959 0.0042731
+2864.5 143.23 0.211 0.01055 0.82653 0.002699
+2947.5 147.38 0.211 0.01055 0.82401 0.0036726
+3033.5 151.67 0.211 0.01055 0.82361 0.0048224
+3122.4 156.12 0.211 0.01055 0.82358 0.0041221
+3214.5 160.73 0.211 0.01055 0.82187 0.0028807
+3310.1 165.5 0.211 0.01055 0.82644 0.003516
+3409 170.45 0.211 0.01055 0.82355 0.0021166
+3511.4 175.57 0.211 0.01055 0.82513 0.0033911
+3617.6 180.88 0.211 0.01055 0.82802 0.0015342
+3727.6 186.38 0.211 0.01055 0.82663 0.0029222
+3841.7 192.08 0.211 0.01055 0.82026 0.0020755
+3960 198 0.211 0.01055 0.83079 0.0026394
+4082.7 204.13 0.211 0.01055 0.82665 0.0027466
+4209.9 210.5 0.211 0.01055 0.82774 0.0025199
+4341.9 217.09 0.211 0.01055 0.83489 0.0030619
+4478.7 223.94 0.211 0.01055 0.81987 0.0020988
+4620.8 231.04 0.211 0.01055 0.8253 0.0023899
+4768.2 238.41 0.211 0.01055 0.82653 0.0022851
+4921.1 246.06 0.211 0.01055 0.82442 0.003383
+5079.8 253.99 0.211 0.01055 0.82827 0.0015979
+5244.7 262.23 0.211 0.01055 0.82494 0.0031129
+5415.7 270.79 0.211 0.01055 0.82183 0.0030149
+5593.3 279.67 0.211 0.01055 0.83217 0.0046976
+5777.8 288.89 0.211 0.01055 0.82227 0.005574
+5969.3 298.46 0.211 0.01055 0.82338 0.0025569
Index: sview/test/upcoming_formats/10wtAOT_Reline_120_reduced.pdh
===================================================================
--- sasview/test/upcoming_formats/10wtAOT_Reline_120_reduced.pdh (revision 80c5d4645fc45af0c2a06ead98749184616799ef)
+++ (revision )
@@ -1,827 +1,0 @@
-Reline 120 30C 2h background
-SAXS BOX
- 748 0 0 0 0 0 0 0
- 0.000000E+00 2.612000E+02 0.000000E+00 1.000000E+00 1.542000E-01
- 3.000000E+01 5.639055E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 7.264400E-02 7.477405E+05 3.255599E+06
- 7.924800E-02 4.727034E+05 1.989750E+06
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- 4.277400E+00 1.098122E+04 1.108423E+04
- 4.284000E+00 1.061264E+04 1.041719E+04
- 4.290600E+00 1.137546E+04 1.090803E+04
- 4.297200E+00 1.093494E+04 1.045455E+04
- 4.303800E+00 1.075268E+04 1.027764E+04
- 4.310400E+00 1.031718E+04 9.488290E+03
- 4.317000E+00 9.578729E+03 8.875910E+03
- 4.323600E+00 9.641905E+03 8.867983E+03
- 4.330200E+00 1.041305E+04 9.694575E+03
- 4.336800E+00 1.140804E+04 1.089760E+04
- 4.343400E+00 1.215645E+04 1.132965E+04
- 4.350000E+00 1.212298E+04 1.094302E+04
- 4.356600E+00 1.168261E+04 1.092752E+04
- 4.363200E+00 9.825333E+03 9.672244E+03
- 4.369800E+00 9.159204E+03 8.676803E+03
- 4.376400E+00 9.566481E+03 8.870569E+03
- 4.383000E+00 9.526828E+03 8.632795E+03
- 4.389600E+00 1.059490E+04 9.792933E+03
- 4.396100E+00 1.108554E+04 1.015699E+04
- 4.402700E+00 1.145412E+04 1.047093E+04
- 4.409300E+00 1.367066E+04 1.216751E+04
- 4.415900E+00 1.272320E+04 1.121135E+04
- 4.422500E+00 1.108233E+04 9.878567E+03
- 4.429100E+00 1.050257E+04 9.423090E+03
- 4.435700E+00 1.061057E+04 9.986545E+03
- 4.442300E+00 1.172949E+04 1.122464E+04
- 4.448900E+00 1.138352E+04 1.068021E+04
- 4.455500E+00 1.054506E+04 1.006419E+04
- 4.462100E+00 1.112782E+04 1.072476E+04
- 4.468700E+00 1.084539E+04 9.974451E+03
- 4.475300E+00 1.116807E+04 1.054190E+04
- 4.481900E+00 1.216097E+04 1.144302E+04
- 4.488500E+00 1.311324E+04 1.231274E+04
- 4.495100E+00 1.267190E+04 1.196710E+04
- 4.501700E+00 1.144928E+04 1.101381E+04
- 4.508200E+00 9.942500E+03 9.781052E+03
- 4.514800E+00 9.240716E+03 8.826249E+03
- 4.521400E+00 1.187967E+04 1.102487E+04
- 4.528000E+00 1.449972E+04 1.353727E+04
- 4.534600E+00 1.213841E+04 1.143025E+04
- 4.541200E+00 1.047098E+04 1.012662E+04
- 4.547800E+00 1.047745E+04 9.945612E+03
- 4.554400E+00 1.054991E+04 1.023985E+04
- 4.561000E+00 1.028327E+04 1.004776E+04
- 4.567600E+00 1.094977E+04 1.064163E+04
- 4.574200E+00 1.277989E+04 1.221580E+04
- 4.580800E+00 1.227589E+04 1.158656E+04
- 4.587400E+00 1.106236E+04 1.021331E+04
- 4.594000E+00 1.093477E+04 1.072519E+04
- 4.600600E+00 8.985728E+03 9.102576E+03
- 4.607200E+00 8.009413E+03 8.095814E+03
- 4.613700E+00 9.859980E+03 9.588115E+03
- 4.620300E+00 1.181644E+04 1.124736E+04
- 4.626900E+00 1.112658E+04 1.034740E+04
- 4.633500E+00 9.291954E+03 8.826587E+03
- 4.640100E+00 8.955969E+03 8.688070E+03
- 4.646700E+00 1.083782E+04 1.035176E+04
- 4.653300E+00 1.175440E+04 1.129256E+04
- 4.659900E+00 9.878487E+03 9.547370E+03
- 4.666500E+00 9.638746E+03 9.169078E+03
- 4.673100E+00 1.176213E+04 1.114142E+04
- 4.679700E+00 1.268684E+04 1.188729E+04
- 4.686300E+00 1.144984E+04 1.096432E+04
- 4.692900E+00 1.141915E+04 1.097566E+04
- 4.699500E+00 1.030464E+04 1.007978E+04
- 4.706100E+00 1.021492E+04 1.042933E+04
- 4.712600E+00 1.127956E+04 1.113969E+04
- 4.719200E+00 1.091298E+04 1.050292E+04
- 4.725800E+00 1.052749E+04 1.027386E+04
- 4.732400E+00 1.123683E+04 1.096948E+04
- 4.739000E+00 1.215239E+04 1.179774E+04
- 4.745600E+00 1.170039E+04 1.144280E+04
- 4.752200E+00 1.164031E+04 1.148890E+04
- 4.758800E+00 1.071857E+04 1.045671E+04
- 4.765400E+00 8.801245E+03 8.859023E+03
- 4.772000E+00 7.789792E+03 8.013473E+03
- 4.778600E+00 8.745878E+03 8.679649E+03
- 4.785200E+00 1.116523E+04 1.106904E+04
- 4.791800E+00 1.272980E+04 1.241386E+04
- 4.798400E+00 1.007388E+04 9.824621E+03
- 4.804900E+00 9.231625E+03 9.345860E+03
- 4.811500E+00 9.993969E+03 9.742876E+03
- 4.818100E+00 1.014750E+04 1.013652E+04
- 4.824700E+00 9.477524E+03 9.481135E+03
- 4.831300E+00 9.689693E+03 9.710277E+03
- 4.837900E+00 1.082694E+04 1.040393E+04
- 4.844500E+00 1.103213E+04 1.028609E+04
- 4.851100E+00 1.047616E+04 1.030020E+04
- 4.857700E+00 1.111389E+04 1.066496E+04
- 4.864300E+00 1.165836E+04 1.089774E+04
- 4.870900E+00 9.663942E+03 9.485996E+03
- 4.877500E+00 8.375652E+03 8.553972E+03
- 4.884100E+00 8.922302E+03 8.810013E+03
- 4.890700E+00 9.586645E+03 9.438439E+03
- 4.897200E+00 1.024230E+04 1.008586E+04
- 4.903800E+00 1.120308E+04 1.083450E+04
- 4.910400E+00 1.107615E+04 1.061375E+04
- 4.917000E+00 9.233725E+03 8.792398E+03
- 4.923600E+00 8.576214E+03 8.391248E+03
- 4.930200E+00 9.451658E+03 9.547979E+03
- 4.936800E+00 9.512751E+03 9.682587E+03
- 4.943400E+00 8.581833E+03 8.621125E+03
- 4.950000E+00 8.044534E+03 8.333678E+03
- 4.956600E+00 8.868146E+03 9.140081E+03
- 4.963200E+00 9.541351E+03 9.730664E+03
- 4.969800E+00 8.335772E+03 8.410532E+03
- 4.976300E+00 7.128640E+03 7.258418E+03
- 4.982900E+00 7.017673E+03 7.246417E+03
- 4.989500E+00 7.323987E+03 7.814330E+03
- 4.996100E+00 7.602163E+03 7.720880E+03
- 5.002700E+00 7.897189E+03 7.898568E+03
-
-
-
- n_m^-1
- SCATTERING_VECTOR
-
-
- u_m^-2
- COUNTS_PER_AREA
-
-
- Concentration
- 0
- -1
- g*l^-1
- CONCENTRATION_MASS
-
-
- Absorption
- 1
- -1
- u_m^-2
- COUNTS_PER_AREA
-
-
- InternalScalingFactor
- 1
- -1
- none
- NONE
-
-
- SampleDetector
- 261.2
- -1
- m_m
- DISTANCE
-
-
- CounterSlitLength
- 5.63905460856387
- -1
- n_m^-1
- SCATTERING_VECTOR
-
-
- Temperature
- 30
- -1
- degC
- TEMPERATURE
-
-
- DetectorRadius
- 260
- -1
- m_m
- DISTANCE
-
-
- Wavelength
- 0.1542
- -1
- n_m
- WAVELENGTH
-
-
- GammaRatio
- 0
- -1
- none
- NONE
-
-
Index: sview/test/upcoming_formats/APS_DND-CAT.TXT
===================================================================
--- sasview/test/upcoming_formats/APS_DND-CAT.TXT (revision e19d29b9ce153d62875cb6ef2ef88f578dcff0bf)
+++ (revision )
@@ -1,734 +1,0 @@
- 2.6471920E-03 6.5525008E+04 7.7985719E-02 2.2025818E+03
- 2.8500600E-03 6.5525012E+04 7.7985726E-02 2.2025820E+03
- 3.0529279E-03 6.5525012E+04 7.7985726E-02 2.2025820E+03
- 3.2557959E-03 6.0238574E+04 7.1693979E-02 2.0248817E+03
- 3.4586639E-03 4.8193070E+04 5.7357818E-02 1.6199799E+03
- 3.6615318E-03 4.1773113E+04 4.9716994E-02 1.4041770E+03
- 3.8643998E-03 3.6535832E+04 4.3483753E-02 1.2281290E+03
- 4.0672677E-03 3.2063662E+04 3.8161121E-02 1.0777998E+03
- 4.2701357E-03 2.8097510E+04 3.3440739E-02 9.4448016E+02
- 4.4730037E-03 2.4548594E+04 2.9216934E-02 8.2518555E+02
- 4.6758716E-03 2.1555662E+04 2.5654845E-02 7.2458008E+02
- 4.8787396E-03 1.8958500E+04 2.2563787E-02 6.3727808E+02
- 5.0816075E-03 1.6614898E+04 1.9774510E-02 5.5849939E+02
- 5.2844755E-03 1.4603045E+04 1.7380066E-02 4.9087216E+02
- 5.4873435E-03 1.2907301E+04 1.5361847E-02 4.3387082E+02
- 5.6902114E-03 1.1468218E+04 1.3649098E-02 3.8549692E+02
- 5.8930794E-03 1.0233581E+04 1.2179674E-02 3.4399539E+02
- 6.0959473E-03 9.1532373E+03 1.0893884E-02 3.0768033E+02
- 6.2988153E-03 8.2006562E+03 9.7601535E-03 2.7565991E+02
- 6.5016832E-03 7.3887202E+03 8.7938132E-03 2.4836719E+02
- 6.7045512E-03 6.7073545E+03 7.9828743E-03 2.2546352E+02
- 6.9074191E-03 6.1496865E+03 7.3191561E-03 2.0671785E+02
- 7.1102871E-03 5.6164004E+03 6.6844560E-03 1.8879176E+02
- 7.3131550E-03 5.1683389E+03 6.1511882E-03 1.7373047E+02
- 7.5160230E-03 4.7539805E+03 5.6580324E-03 1.5980208E+02
- 7.7188909E-03 4.4389561E+03 5.2831005E-03 1.4921272E+02
- 7.9217589E-03 4.1421841E+03 4.9298923E-03 1.3923692E+02
- 8.1246268E-03 3.8818147E+03 4.6200091E-03 1.3048477E+02
- 8.3274947E-03 3.6488816E+03 4.3427795E-03 1.2265486E+02
- 8.5303627E-03 3.4545547E+03 4.1114981E-03 1.1612269E+02
- 8.7332306E-03 3.2583677E+03 3.8780028E-03 1.0952798E+02
- 8.9360986E-03 3.0821113E+03 3.6682282E-03 1.0360323E+02
- 9.1389665E-03 2.9402629E+03 3.4994048E-03 9.8835091E+01
- 9.3418344E-03 2.8160779E+03 3.3516039E-03 9.4660690E+01
- 9.5447024E-03 2.6862722E+03 3.1971133E-03 9.0297348E+01
- 9.7475703E-03 2.5558091E+03 3.0418404E-03 8.5911919E+01
- 9.9504382E-03 2.4317107E+03 2.8941426E-03 8.1740433E+01
- 1.0153306E-02 2.3237339E+03 2.7656320E-03 7.8110855E+01
- 1.0356174E-02 2.2274956E+03 2.6510924E-03 7.4875862E+01
- 1.0559042E-02 2.1473291E+03 2.5556809E-03 7.2181122E+01
- 1.0761910E-02 2.0744534E+03 2.4689466E-03 6.9731445E+01
- 1.0964778E-02 2.0015651E+03 2.3821974E-03 6.7281357E+01
- 1.1167646E-02 1.9228496E+03 2.2885127E-03 6.4635376E+01
- 1.1370514E-02 1.8525846E+03 2.2048857E-03 6.2273468E+01
- 1.1573382E-02 1.7912131E+03 2.1318432E-03 6.0210503E+01
- 1.1776250E-02 1.7267131E+03 2.0550776E-03 5.8042377E+01
- 1.1979117E-02 1.6760454E+03 1.9947744E-03 5.6339214E+01
- 1.2181985E-02 1.6213247E+03 1.9296476E-03 5.4499809E+01
- 1.2384853E-02 1.5680645E+03 1.8662590E-03 5.2709499E+01
- 1.2587721E-02 1.5095166E+03 1.7965774E-03 5.0741455E+01
- 1.2790589E-02 1.4621251E+03 1.7401736E-03 4.9148418E+01
- 1.2993457E-02 1.4221987E+03 1.6926544E-03 4.7806316E+01
- 1.3196325E-02 1.3817064E+03 1.6444618E-03 4.6445190E+01
- 1.3399193E-02 1.3522906E+03 1.6094522E-03 4.5456402E+01
- 1.3602061E-02 1.3158005E+03 1.5660228E-03 4.4229809E+01
- 1.3804929E-02 1.2779377E+03 1.5209598E-03 4.2957077E+01
- 1.4007797E-02 1.2474875E+03 1.4847189E-03 4.1933510E+01
- 1.4210664E-02 1.2160878E+03 1.4473479E-03 4.0878025E+01
- 1.4413532E-02 1.1855754E+03 1.4110331E-03 3.9852371E+01
- 1.4616400E-02 1.1479135E+03 1.3662091E-03 3.8586391E+01
- 1.4819268E-02 1.1127502E+03 1.3243590E-03 3.7404400E+01
- 1.5022136E-02 1.0923472E+03 1.3000759E-03 3.6718563E+01
- 1.5225004E-02 1.0623043E+03 1.2643199E-03 3.5708691E+01
- 1.5427872E-02 1.0429310E+03 1.2412624E-03 3.5057472E+01
- 1.5630740E-02 1.0259542E+03 1.2210571E-03 3.4486805E+01
- 1.5833608E-02 9.9841339E+02 1.1882790E-03 3.3561039E+01
- 1.6036475E-02 9.7465106E+02 1.1599979E-03 3.2762283E+01
- 1.6239343E-02 9.5266394E+02 1.1338295E-03 3.2023201E+01
- 1.6442211E-02 9.3167566E+02 1.1088499E-03 3.1317692E+01
- 1.6645079E-02 9.1474475E+02 1.0886993E-03 3.0748571E+01
- 1.6847947E-02 9.0519385E+02 1.0773322E-03 3.0427525E+01
- 1.7050815E-02 8.7973352E+02 1.0470301E-03 2.9571690E+01
- 1.7253683E-02 8.5684930E+02 1.0197940E-03 2.8802450E+01
- 1.7456551E-02 8.4452209E+02 1.0051226E-03 2.8388079E+01
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- 1.8065154E-02 8.0217108E+02 9.5471781E-04 2.6964478E+01
- 1.8268022E-02 7.9053662E+02 9.4087084E-04 2.6573393E+01
- 1.8470890E-02 7.7417908E+02 9.2140265E-04 2.6023544E+01
- 1.8673758E-02 7.5586249E+02 8.9960283E-04 2.5407843E+01
- 1.8876626E-02 7.4156091E+02 8.8258157E-04 2.4927105E+01
- 1.9079493E-02 7.3312341E+02 8.7253953E-04 2.4643484E+01
- 1.9282361E-02 7.1966376E+02 8.5652026E-04 2.4191044E+01
- 1.9485229E-02 7.0661353E+02 8.4098830E-04 2.3752369E+01
- 1.9688097E-02 7.0156110E+02 8.3497510E-04 2.3582537E+01
- 1.9890965E-02 6.8923480E+02 8.2030473E-04 2.3168196E+01
- 2.0093833E-02 6.7827130E+02 8.0725632E-04 2.2799664E+01
- 2.0296700E-02 6.6946942E+02 7.9678063E-04 2.2503794E+01
- 2.0499568E-02 6.5468323E+02 7.7918259E-04 2.2006765E+01
- 2.0702436E-02 6.4455200E+02 7.6712470E-04 2.1666210E+01
- 2.0905304E-02 6.3066925E+02 7.5060193E-04 2.1199551E+01
- 2.1108172E-02 6.2202832E+02 7.4031780E-04 2.0909092E+01
- 2.1311039E-02 6.1247571E+02 7.2894857E-04 2.0587986E+01
- 2.1513907E-02 6.0398785E+02 7.1884663E-04 2.0302673E+01
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- 2.2731114E-02 5.6292053E+02 6.6996960E-04 1.8922220E+01
- 2.2933982E-02 5.5630865E+02 6.6210038E-04 1.8699966E+01
- 2.3136850E-02 5.4823407E+02 6.5249024E-04 1.8428543E+01
- 2.3339717E-02 5.3719849E+02 6.3935609E-04 1.8057590E+01
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- 2.6585601E-02 4.5639597E+02 5.4318755E-04 1.5341463E+01
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- 2.7194205E-02 4.4276208E+02 5.2696094E-04 1.4883169E+01
- 2.7397072E-02 4.3844037E+02 5.2181742E-04 1.4737898E+01
- 2.7599940E-02 4.3571005E+02 5.1856786E-04 1.4646120E+01
- 2.7802808E-02 4.3293192E+02 5.1526143E-04 1.4552735E+01
- 2.8005675E-02 4.2756668E+02 5.0887588E-04 1.4372385E+01
- 2.8208543E-02 4.2481506E+02 5.0560100E-04 1.4279891E+01
- 2.8411411E-02 4.2182861E+02 5.0204661E-04 1.4179503E+01
- 2.8614278E-02 4.1830640E+02 4.9785461E-04 1.4061107E+01
- 2.8817146E-02 4.1438300E+02 4.9318507E-04 1.3929223E+01
- 2.9020014E-02 4.1108807E+02 4.8926356E-04 1.3818467E+01
- 2.9222881E-02 4.0788306E+02 4.8544907E-04 1.3710732E+01
- 2.9425749E-02 4.0344272E+02 4.8016434E-04 1.3561474E+01
- 2.9628617E-02 4.0201401E+02 4.7846395E-04 1.3513449E+01
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-
Index: sview/test/upcoming_formats/APS_X.TXT
===================================================================
--- sasview/test/upcoming_formats/APS_X.TXT (revision f9fbe999cbbd2a1629213781714d31a83e69f448)
+++ (revision )
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- 0.18613E+000,
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- 0.27361E+000,
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- 0.27591E+000,
- 0.27648E+000,
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- 0.27763E+000,
- 0.27821E+000,
- 0.27878E+000,
- 0.27936E+000,
- 0.27993E+000,
- 0.28051E+000,
- 0.28108E+000,
- 0.28166E+000,
- 0.28223E+000,
- 0.28281E+000,
- 0.28338E+000,
- 0.28396E+000,
- 0.28453E+000,
- 0.28511E+000,
- 0.28568E+000,
- 0.28626E+000,
- 0.28683E+000,
- 0.28741E+000,
- 0.28798E+000,
- 0.28856E+000,
- 0.28913E+000,
- 0.28971E+000,
- 0.29028E+000,
- 0.29086E+000,
- 0.29143E+000,
- 0.29201E+000,
- 0.29258E+000,
- 0.29316E+000,
- 0.29373E+000,
- 0.29431E+000,
- 0.29488E+000,
- 0.29546E+000,
- 0.29603E+000,
- 0.29661E+000,
- 0.29718E+000,
- 0.29776E+000,
- 0.29833E+000,
- 0.29891E+000,
- 0.29948E+000,
- 0.30006E+000,
- 0.30063E+000,
- 0.30121E+000,
- 0.30178E+000,
- 0.30236E+000,
- 0.30293E+000,
- 0.30351E+000,
- 0.30408E+000,
- 0.30465E+000,
- 0.30523E+000,
- 0.30580E+000,
- 0.30638E+000,
- 0.30695E+000,
- 0.30753E+000,
- 0.30810E+000,
- 0.30868E+000,
- 0.30925E+000,
- 0.30983E+000,
- 0.31040E+000,
- 0.31098E+000,
- 0.31155E+000,
- 0.31213E+000,
- 0.31270E+000,
- 0.31328E+000,
- 0.31385E+000,
- 0.31443E+000,
- 0.31500E+000,
Index: sview/test/upcoming_formats/APS_Y.TXT
===================================================================
--- sasview/test/upcoming_formats/APS_Y.TXT (revision f9fbe999cbbd2a1629213781714d31a83e69f448)
+++ (revision )
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- 0.33638E+002,
- 0.33451E+002,
- 0.33064E+002,
- 0.33332E+002,
- 0.32717E+002,
- 0.32813E+002,
- 0.32137E+002,
- 0.32072E+002,
- 0.32109E+002,
- 0.31555E+002,
- 0.31341E+002,
- 0.31573E+002,
- 0.31747E+002,
- 0.31643E+002,
- 0.31241E+002,
- 0.31309E+002,
- 0.31555E+002,
- 0.31149E+002,
- 0.30743E+002,
- 0.31220E+002,
- 0.30115E+002,
- 0.30163E+002,
- 0.29980E+002,
- 0.30602E+002,
- 0.30207E+002,
- 0.30407E+002,
- 0.30233E+002,
- 0.30539E+002,
- 0.30557E+002,
- 0.29337E+002,
- 0.29290E+002,
- 0.29489E+002,
- 0.30057E+002,
- 0.29758E+002,
- 0.29968E+002,
- 0.29206E+002,
- 0.29270E+002,
- 0.29209E+002,
- 0.28946E+002,
- 0.28456E+002,
- 0.26167E+002,
- 0.27425E+002,
- 0.26288E+002,
- 0.25653E+002,
- 0.00000E+000,
Index: sview/test/upcoming_formats/Anton-Paar_PDH.txt
===================================================================
--- sasview/test/upcoming_formats/Anton-Paar_PDH.txt (revision e19d29b9ce153d62875cb6ef2ef88f578dcff0bf)
+++ (revision )
@@ -1,766 +1,0 @@
-
-SAXS BOX
- 673 0 0 0 0 0 0 0
- 0.000000E+00 2.612000E+02 0.000000E+00 1.373709E-05 1.542000E-01
- 2.500000E+01 1.557578E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 6.604000E-02 1.822409E-01 7.518356E-03
- 7.264400E-02 1.976667E+00 6.073753E-02
- 7.924800E-02 7.806588E+00 2.164582E-01
- 8.585200E-02 1.468581E+01 3.821485E-01
- 9.245500E-02 1.683994E+01 4.175145E-01
- 9.905900E-02 1.540731E+01 3.726927E-01
- 1.056600E-01 1.335794E+01 3.201036E-01
- 1.122700E-01 1.074181E+01 2.584787E-01
- 1.188700E-01 8.675637E+00 2.112889E-01
- 1.254800E-01 7.411600E+00 1.816404E-01
- 1.320800E-01 6.329343E+00 1.574329E-01
- 1.386800E-01 5.920213E+00 1.476902E-01
- 1.452900E-01 5.180050E+00 1.314093E-01
- 1.518900E-01 4.627393E+00 1.181540E-01
- 1.585000E-01 4.072121E+00 1.061963E-01
- 1.651000E-01 3.914297E+00 1.024640E-01
- 1.717000E-01 3.749933E+00 9.825737E-02
- 1.783100E-01 3.310144E+00 8.766260E-02
- 1.849100E-01 2.855771E+00 7.715526E-02
- 1.915100E-01 2.683464E+00 7.331723E-02
- 1.981200E-01 2.788136E+00 7.553871E-02
- 2.047200E-01 2.531387E+00 6.981003E-02
- 2.113300E-01 2.345782E+00 6.510461E-02
- 2.179300E-01 2.336175E+00 6.491442E-02
- 2.245300E-01 2.173783E+00 6.077803E-02
- 2.311400E-01 1.953044E+00 5.556239E-02
- 2.377400E-01 1.983277E+00 5.585350E-02
- 2.443500E-01 1.966479E+00 5.545646E-02
- 2.509500E-01 1.881327E+00 5.350782E-02
- 2.575500E-01 1.760084E+00 5.060859E-02
- 2.641600E-01 1.668645E+00 4.813473E-02
- 2.707600E-01 1.656804E+00 4.775553E-02
- 2.773700E-01 1.680396E+00 4.853997E-02
- 2.839700E-01 1.718095E+00 4.970529E-02
- 2.905700E-01 1.633164E+00 4.772526E-02
- 2.971800E-01 1.544630E+00 4.519153E-02
- 3.037800E-01 1.464068E+00 4.319558E-02
- 3.103900E-01 1.508400E+00 4.462010E-02
- 3.169900E-01 1.551984E+00 4.580930E-02
- 3.235900E-01 1.445762E+00 4.319626E-02
- 3.302000E-01 1.366147E+00 4.113827E-02
- 3.368000E-01 1.349224E+00 4.094984E-02
- 3.434100E-01 1.340808E+00 4.073718E-02
- 3.500100E-01 1.253564E+00 3.830939E-02
- 3.566100E-01 1.280447E+00 3.889606E-02
- 3.632200E-01 1.374171E+00 4.140237E-02
- 3.698200E-01 1.240334E+00 3.821362E-02
- 3.764200E-01 1.245679E+00 3.796614E-02
- 3.830300E-01 1.345151E+00 4.073720E-02
- 3.896300E-01 1.323968E+00 4.039414E-02
- 3.962400E-01 1.271837E+00 3.914860E-02
- 4.028400E-01 1.257304E+00 3.887985E-02
- 4.094400E-01 1.253539E+00 3.870528E-02
- 4.160500E-01 1.246640E+00 3.871291E-02
- 4.226500E-01 1.270445E+00 3.940652E-02
- 4.292600E-01 1.285272E+00 3.974816E-02
- 4.358600E-01 1.250032E+00 3.876696E-02
- 4.424600E-01 1.309925E+00 4.056308E-02
- 4.490700E-01 1.333350E+00 4.134527E-02
- 4.556700E-01 1.330299E+00 4.169484E-02
- 4.622800E-01 1.275496E+00 4.039494E-02
- 4.688800E-01 1.213959E+00 3.841170E-02
- 4.754800E-01 1.317695E+00 4.118133E-02
- 4.820900E-01 1.295065E+00 4.079504E-02
- 4.886900E-01 1.257069E+00 3.991363E-02
- 4.952900E-01 1.335424E+00 4.225788E-02
- 5.019000E-01 1.378617E+00 4.393243E-02
- 5.085000E-01 1.361517E+00 4.365710E-02
- 5.151100E-01 1.306496E+00 4.230237E-02
- 5.217100E-01 1.329004E+00 4.316213E-02
- 5.283100E-01 1.358564E+00 4.392406E-02
- 5.349200E-01 1.365428E+00 4.419907E-02
- 5.415200E-01 1.415598E+00 4.572597E-02
- 5.481300E-01 1.423311E+00 4.612371E-02
- 5.547300E-01 1.417674E+00 4.651786E-02
- 5.613300E-01 1.396199E+00 4.608347E-02
- 5.679400E-01 1.337116E+00 4.460352E-02
- 5.745400E-01 1.354632E+00 4.550839E-02
- 5.811400E-01 1.413358E+00 4.709093E-02
- 5.877500E-01 1.435409E+00 4.823475E-02
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- 6.339700E-01 1.026984E+00 3.832045E-02
- 6.405800E-01 8.991893E-01 3.437588E-02
- 6.471800E-01 9.519325E-01 3.599208E-02
- 6.537900E-01 8.581448E-01 3.317400E-02
- 6.603900E-01 8.268248E-01 3.230681E-02
- 6.669900E-01 8.135462E-01 3.226378E-02
- 6.736000E-01 8.696126E-01 3.440535E-02
- 6.802000E-01 8.815676E-01 3.481772E-02
- 6.868000E-01 8.324179E-01 3.340018E-02
- 6.934100E-01 8.902345E-01 3.574627E-02
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- 7.066200E-01 8.135863E-01 3.358046E-02
- 7.132200E-01 7.585255E-01 3.196718E-02
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- 7.264300E-01 7.731553E-01 3.280935E-02
- 7.330300E-01 6.322334E-01 2.853725E-02
- 7.396300E-01 6.557551E-01 2.874993E-02
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- 7.858600E-01 4.593087E-01 2.285369E-02
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- 7.990700E-01 4.396924E-01 2.237244E-02
- 8.056700E-01 4.411757E-01 2.241397E-02
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- 9.641600E-01 2.231658E-01 1.431484E-02
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- 1.056600E+00 2.139274E-01 1.482372E-02
- 1.063200E+00 1.836155E-01 1.313714E-02
- 1.069800E+00 1.513101E-01 1.130924E-02
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- 1.267900E+00 1.065354E-01 9.558014E-03
- 1.274500E+00 1.453555E-01 1.203268E-02
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- 1.525400E+00 5.141292E-02 6.170202E-03
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- 1.538600E+00 5.919826E-02 6.742393E-03
- 1.545200E+00 5.295405E-02 6.267635E-03
- 1.551800E+00 6.330979E-02 7.195439E-03
- 1.558400E+00 7.782033E-02 8.317869E-03
- 1.565000E+00 6.283981E-02 7.175953E-03
- 1.571600E+00 5.108064E-02 6.201581E-03
- 1.578300E+00 7.344368E-02 8.060213E-03
- 1.584900E+00 5.458843E-02 6.470735E-03
- 1.591500E+00 7.025018E-02 7.809418E-03
- 1.598100E+00 6.301998E-02 7.372417E-03
- 1.604700E+00 4.228273E-02 5.400481E-03
- 1.611300E+00 4.589861E-02 5.694350E-03
- 1.617900E+00 7.929179E-02 8.739872E-03
- 1.624500E+00 7.496830E-02 8.400053E-03
- 1.631100E+00 6.435211E-02 7.451136E-03
- 1.637700E+00 6.456705E-02 7.450876E-03
- 1.644300E+00 6.853312E-02 7.670155E-03
- 1.650900E+00 6.092636E-02 7.013238E-03
- 1.657500E+00 5.882803E-02 6.959477E-03
- 1.664100E+00 6.669626E-02 7.784195E-03
- 1.670700E+00 7.426497E-02 8.707725E-03
- 1.677300E+00 8.013298E-02 9.248962E-03
- 1.683900E+00 5.078816E-02 6.435902E-03
- 1.690500E+00 5.242664E-02 6.451535E-03
- 1.697100E+00 5.488764E-02 6.788181E-03
- 1.703700E+00 5.931536E-02 7.258191E-03
- 1.710300E+00 4.158080E-02 5.702483E-03
- 1.716900E+00 5.383569E-02 6.676194E-03
- 1.723500E+00 6.245073E-02 7.416054E-03
- 1.730100E+00 7.841228E-02 8.729598E-03
- 1.736700E+00 7.005616E-02 8.153650E-03
- 1.743300E+00 6.964770E-02 8.271722E-03
- 1.749900E+00 5.461782E-02 6.994552E-03
- 1.756500E+00 3.493025E-02 4.955350E-03
- 1.763100E+00 3.367508E-02 4.673218E-03
- 1.769700E+00 2.821980E-02 4.104115E-03
- 1.776300E+00 4.397829E-02 5.807980E-03
- 1.782900E+00 5.118865E-02 6.703495E-03
- 1.789500E+00 4.830427E-02 6.421954E-03
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- 1.815900E+00 4.544923E-02 6.026811E-03
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- 1.829100E+00 4.683824E-02 6.015285E-03
- 1.835700E+00 5.897301E-02 7.203856E-03
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- 1.862200E+00 4.329269E-02 5.902306E-03
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- 4.066400E+00 2.729613E-02 8.444356E-03
- 4.073000E+00 1.867054E-02 6.481349E-03
- 4.079600E+00 9.531832E-03 3.614686E-03
- 4.086200E+00 2.881022E-02 8.272385E-03
- 4.092800E+00 4.211698E-02 1.225521E-02
- 4.099400E+00 1.211760E-02 5.021100E-03
- 4.106000E+00 9.609151E-03 3.876164E-03
- 4.112600E+00 1.395107E-02 4.970833E-03
- 4.119200E+00 1.404431E-02 5.169096E-03
- 4.125700E+00 2.151093E-02 7.281826E-03
- 4.132300E+00 3.024584E-02 9.182992E-03
- 4.138900E+00 1.405615E-02 5.018012E-03
- 4.145500E+00 2.339975E-02 7.383031E-03
- 4.152100E+00 1.569706E-02 6.011720E-03
- 4.158700E+00 1.544852E-02 5.834748E-03
- 4.165300E+00 1.889034E-02 6.474208E-03
- 4.171900E+00 3.131460E-02 9.676281E-03
- 4.178500E+00 2.637142E-02 8.369163E-03
- 4.185100E+00 9.549407E-03 4.024683E-03
- 4.191700E+00 1.229606E-02 4.951324E-03
- 4.198300E+00 2.008081E-02 6.964991E-03
- 4.204900E+00 7.756876E-03 3.512804E-03
- 4.211500E+00 7.939798E-03 3.526547E-03
- 4.218100E+00 7.524317E-03 3.507291E-03
- 4.224700E+00 6.178910E-03 2.889909E-03
- 4.231300E+00 9.039679E-03 3.836490E-03
- 4.237900E+00 1.742905E-02 6.157508E-03
- 4.244500E+00 5.563176E-03 2.607117E-03
- 4.251100E+00 1.677006E-02 5.842299E-03
- 4.257700E+00 2.100783E-02 7.019750E-03
- 4.264200E+00 7.656569E-03 3.254537E-03
- 4.270800E+00 2.657717E-02 8.408666E-03
- 4.277400E+00 1.552460E-02 5.611910E-03
- 4.284000E+00 1.243482E-02 4.652322E-03
- 4.290600E+00 1.955909E-02 6.347927E-03
- 4.297200E+00 2.265840E-02 7.225863E-03
- 4.303800E+00 3.400744E-02 9.972225E-03
- 4.310400E+00 4.339620E-02 1.222895E-02
- 4.317000E+00 1.753575E-02 6.188182E-03
- 4.323600E+00 1.283131E-02 4.873286E-03
- 4.330200E+00 1.941780E-02 6.756033E-03
- 4.336800E+00 1.437650E-02 5.423885E-03
- 4.343400E+00 7.762304E-03 3.434581E-03
- 4.350000E+00 4.065882E-02 1.129532E-02
- 4.356600E+00 2.617040E-02 8.411808E-03
- 4.363200E+00 1.041709E-02 4.332337E-03
- 4.369800E+00 1.367677E-02 5.278848E-03
- 4.376400E+00 1.841388E-02 6.386300E-03
- 4.383000E+00 2.892345E-02 8.957256E-03
- 4.389600E+00 2.184393E-02 7.295203E-03
- 4.396100E+00 1.026454E-02 4.294018E-03
- 4.402700E+00 1.719910E-02 6.095216E-03
- 4.409300E+00 5.551919E-02 1.452113E-02
- 4.415900E+00 3.795957E-02 1.127560E-02
- 4.422500E+00 2.241385E-02 7.824446E-03
- 4.429100E+00 7.976242E-03 3.647485E-03
- 4.435700E+00 1.723527E-02 6.268565E-03
- 4.442300E+00 4.490132E-02 1.232462E-02
- 4.448900E+00 5.708777E-02 1.545641E-02
- 4.455500E+00 2.674065E-02 9.096251E-03
- 4.462100E+00 3.002370E-02 9.890052E-03
- 4.468700E+00 2.515410E-02 8.879808E-03
- 4.475300E+00 3.372113E-02 1.118523E-02
- 4.481900E+00 7.106831E-03 3.628181E-03
- 4.488500E+00 7.538238E-03 3.709965E-03
- 4.495100E+00 6.275927E-03 3.185618E-03
- 4.501700E+00 7.080504E-03 3.459141E-03
-
-
-
- n_m^-1
- SCATTERING_VECTOR
-
-
- u_m^-2
- COUNTS_PER_AREA
-
-
- Concentration
- 0
- -1
- g*l^-1
- CONCENTRATION_MASS
-
-
- Absorption
- 1
- -1
- u_m^-2
- COUNTS_PER_AREA
-
-
- DC
- 369.34777433293397
- 8.47926696924501
- u_m^-2
- COUNTS_PER_AREA
-
-
- InternalScalingFactor
- 1.3737093580186209E-05
- 8.7271499887024812E-08
- none
- NONE
-
-
- Normalization Factor
- 72795.602225667069
- 462.45044239748808
- u_m^-2
- COUNTS_PER_AREA
-
-
- SampleDetector
- 261.2
- -1
- m_m
- DISTANCE
-
-
- CounterSlitLength
- 1.55757776118539
- -1
- n_m^-1
- SCATTERING_VECTOR
-
-
- Temperature
- 25
- -1
- degC
- TEMPERATURE
-
-
- DetectorRadius
- 260
- -1
- m_m
- DISTANCE
-
-
- Wavelength
- 0.1542
- -1
- n_m
- WAVELENGTH
-
-
- GammaRatio
- 0
- -1
- none
- NONE
-
-
Index: sview/test/upcoming_formats/FIT2D_I.TXT
===================================================================
--- sasview/test/upcoming_formats/FIT2D_I.TXT (revision e19d29b9ce153d62875cb6ef2ef88f578dcff0bf)
+++ (revision )
@@ -1,931 +1,0 @@
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--0.02114
--0.10617
--0.11186
--0.10755
--0.16624
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--0.12339
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--0.15152
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--0.33015
--0.27741
--0.24783
--0.11885
--0.082
--0.07623
--0.12338
--0.08091
--0.02372
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Index: sview/test/upcoming_formats/FIT2D_Q.TXT
===================================================================
--- sasview/test/upcoming_formats/FIT2D_Q.TXT (revision e19d29b9ce153d62875cb6ef2ef88f578dcff0bf)
+++ (revision )
@@ -1,931 +1,0 @@
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Index: sview/test/upcoming_formats/ISIS_83404.TXT
===================================================================
--- sasview/test/upcoming_formats/ISIS_83404.TXT (revision f9fbe999cbbd2a1629213781714d31a83e69f448)
+++ (revision )
@@ -1,126 +1,0 @@
- LOQ Tue 20-FEB-2001 13:46 SAMPLE: 83404 EMPTY CAN: 83387 used /FLAT
- Wav 2.20 > 10.00 Phi -90.0 > 90.0 Rad 53.0 > 750.0 Scaled* 1.015
- 121 0 0 0 1 121 0
- 0 0 0 0
- 3 (F12.5,2E16.6)
- 0.00900 3.843649E+01 8.087308E-01
- 0.01100 2.867185E+01 3.365682E-01
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- 0.01500 1.847433E+01 1.506148E-01
- 0.01700 1.599559E+01 1.189224E-01
- 0.01900 1.434334E+01 9.882045E-02
- 0.02100 1.331858E+01 8.641777E-02
- 0.02300 1.239631E+01 7.700504E-02
- 0.02500 1.175125E+01 6.990851E-02
- 0.02700 1.122578E+01 6.410060E-02
- 0.02900 1.090128E+01 6.027435E-02
- 0.03100 1.071089E+01 5.718787E-02
- 0.03300 1.054501E+01 5.458181E-02
- 0.03500 1.031509E+01 5.218545E-02
- 0.03700 1.012093E+01 5.020808E-02
- 0.03900 1.001343E+01 4.908293E-02
- 0.04100 9.811930E+00 4.728255E-02
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- 0.05500 6.604341E+00 3.499538E-02
- 0.05700 5.979821E+00 3.293511E-02
- 0.05900 5.435252E+00 3.114039E-02
- 0.06100 4.948283E+00 2.951879E-02
- 0.06300 4.447479E+00 2.789630E-02
- 0.06500 3.972269E+00 2.628542E-02
- 0.06700 3.561725E+00 2.484896E-02
- 0.06900 3.178524E+00 2.354596E-02
- 0.07100 2.883871E+00 2.248037E-02
- 0.07300 2.538780E+00 2.116975E-02
- 0.07500 2.307836E+00 2.028057E-02
- 0.07700 2.086066E+00 1.936948E-02
- 0.07900 1.893079E+00 1.845602E-02
- 0.08100 1.709879E+00 1.761473E-02
- 0.08300 1.573968E+00 1.688253E-02
- 0.08500 1.448812E+00 1.627724E-02
- 0.08700 1.337052E+00 1.571220E-02
- 0.08900 1.234175E+00 1.523847E-02
- 0.09100 1.147411E+00 1.478202E-02
- 0.09300 1.078658E+00 1.448271E-02
- 0.09500 1.016088E+00 1.417675E-02
- 0.09700 9.517106E-01 1.389574E-02
- 0.09900 9.064828E-01 1.364543E-02
- 0.10100 8.728865E-01 1.360300E-02
- 0.10300 8.373222E-01 1.339537E-02
- 0.10500 8.127699E-01 1.335065E-02
- 0.10700 7.833365E-01 1.318256E-02
- 0.10900 7.604086E-01 1.319231E-02
- 0.11100 7.387397E-01 1.308742E-02
- 0.11300 7.264687E-01 1.319225E-02
- 0.11500 7.043348E-01 1.308625E-02
- 0.11700 6.860744E-01 1.316774E-02
- 0.11900 6.667206E-01 1.309013E-02
- 0.12100 6.571614E-01 1.322768E-02
- 0.12300 6.468514E-01 1.325148E-02
- 0.12500 6.338016E-01 1.343776E-02
- 0.12700 6.226297E-01 1.343101E-02
- 0.12900 6.111307E-01 1.353824E-02
- 0.13100 6.007149E-01 1.356044E-02
- 0.13300 5.908146E-01 1.374031E-02
- 0.13500 5.816100E-01 1.375479E-02
- 0.13700 5.712905E-01 1.389837E-02
- 0.13900 5.606157E-01 1.396986E-02
- 0.14100 5.554941E-01 1.413084E-02
- 0.14300 5.520395E-01 1.430527E-02
- 0.14500 5.474497E-01 1.454009E-02
- 0.14700 5.417188E-01 1.471308E-02
- 0.14900 5.386465E-01 1.489335E-02
- 0.15100 5.367234E-01 1.514363E-02
- 0.15300 5.317964E-01 1.540044E-02
- 0.15500 5.253863E-01 1.557563E-02
- 0.15700 5.212227E-01 1.585635E-02
- 0.15900 5.122284E-01 1.611136E-02
- 0.16100 5.146698E-01 1.653369E-02
- 0.16300 5.119227E-01 1.678723E-02
- 0.16500 5.061961E-01 1.709799E-02
- 0.16700 4.953216E-01 1.733906E-02
- 0.16900 4.861560E-01 1.760831E-02
- 0.17100 4.810029E-01 1.795200E-02
- 0.17300 4.651535E-01 1.828787E-02
- 0.17500 4.648204E-01 1.887055E-02
- 0.17700 4.643440E-01 1.932427E-02
- 0.17900 4.592606E-01 1.982121E-02
- 0.18100 4.576449E-01 2.046693E-02
- 0.18300 4.608351E-01 2.132230E-02
- 0.18500 4.543957E-01 2.161040E-02
- 0.18700 4.465804E-01 2.245052E-02
- 0.18900 4.429304E-01 2.307355E-02
- 0.19100 4.401738E-01 2.402340E-02
- 0.19300 4.366580E-01 2.470592E-02
- 0.19500 4.345484E-01 2.591489E-02
- 0.19700 4.343571E-01 2.655388E-02
- 0.19900 4.393595E-01 2.829826E-02
- 0.20100 4.372778E-01 2.857391E-02
- 0.20300 4.424060E-01 3.060648E-02
- 0.20500 4.407774E-01 3.097997E-02
- 0.20700 4.495018E-01 3.336182E-02
- 0.20900 4.444065E-01 3.393485E-02
- 0.21100 4.457449E-01 3.609136E-02
- 0.21300 4.319277E-01 3.660880E-02
- 0.21500 4.284520E-01 3.916654E-02
- 0.21700 4.205298E-01 3.978330E-02
- 0.21900 4.175169E-01 4.295599E-02
- 0.22100 4.073066E-01 4.315593E-02
- 0.22300 4.164211E-01 4.736676E-02
- 0.22500 4.276790E-01 4.889089E-02
- 0.22700 4.260925E-01 5.252206E-02
- 0.22900 4.273173E-01 5.398111E-02
- 0.23100 4.235462E-01 5.954308E-02
- 0.23300 4.254677E-01 6.036064E-02
- 0.23500 4.488297E-01 6.905782E-02
- 0.23700 4.495701E-01 6.960067E-02
- 0.23900 4.434891E-01 7.741092E-02
- 0.24100 4.402395E-01 8.021192E-02
- 0.24300 4.258136E-01 8.618391E-02
- 0.24500 4.069935E-01 9.240500E-02
- 0.24700 3.522875E-01 9.511995E-02
- 0.24900 3.373845E-01 1.015602E-01
Index: sview/test/upcoming_formats/ISIS_98929.TXT
===================================================================
--- sasview/test/upcoming_formats/ISIS_98929.TXT (revision f9fbe999cbbd2a1629213781714d31a83e69f448)
+++ (revision )
@@ -1,145 +1,0 @@
- LOQ Wed 4-JUN-2003 14:21 SAMPLE: 98929 EMPTY CAN: 98931 used /FLAT
- Wav 2.20 > 10.00 Phi 45.0 > 180.0 Rad 38.0 > 419.0 Scaled* 0.970
- 140 0 0 0 1 140 0
- 0 0 0 0
- 3 (F12.5,2E16.6)
- 0.00700 2.108775E+01 6.056236E-01
- 0.00900 6.914993E+00 1.796723E-01
- 0.01100 3.298203E+00 9.425970E-02
- 0.01300 1.952240E+00 5.847047E-02
- 0.01500 1.374546E+00 4.143082E-02
- 0.01700 9.863519E-01 3.112528E-02
- 0.01900 8.562906E-01 2.609586E-02
- 0.02100 7.996008E-01 2.298593E-02
- 0.02300 7.398812E-01 2.073769E-02
- 0.02500 7.028096E-01 1.897611E-02
- 0.02700 6.653539E-01 1.772542E-02
- 0.02900 6.673750E-01 1.703645E-02
- 0.03100 6.628292E-01 1.644813E-02
- 0.03300 6.895193E-01 1.620635E-02
- 0.03500 6.972795E-01 1.582785E-02
- 0.03700 7.134355E-01 1.556938E-02
- 0.03900 7.015871E-01 1.504851E-02
- 0.04100 7.491522E-01 1.515758E-02
- 0.04300 7.580128E-01 1.491660E-02
- 0.04500 7.836028E-01 1.485622E-02
- 0.04700 8.412864E-01 1.503153E-02
- 0.04900 8.843508E-01 1.511288E-02
- 0.05100 9.263521E-01 1.521261E-02
- 0.05300 9.740157E-01 1.535524E-02
- 0.05500 1.024904E+00 1.555573E-02
- 0.05700 1.064761E+00 1.569500E-02
- 0.05900 1.088523E+00 1.574361E-02
- 0.06100 1.112912E+00 1.579714E-02
- 0.06300 1.155844E+00 1.599606E-02
- 0.06500 1.163565E+00 1.601220E-02
- 0.06700 1.166670E+00 1.597415E-02
- 0.06900 1.152728E+00 1.588521E-02
- 0.07100 1.150648E+00 1.588376E-02
- 0.07300 1.132905E+00 1.578389E-02
- 0.07500 1.111889E+00 1.568412E-02
- 0.07700 1.070866E+00 1.547575E-02
- 0.07900 1.042975E+00 1.535132E-02
- 0.08100 1.028980E+00 1.535761E-02
- 0.08300 9.790802E-01 1.510617E-02
- 0.08500 9.274857E-01 1.480362E-02
- 0.08700 8.770903E-01 1.447644E-02
- 0.08900 8.377584E-01 1.420939E-02
- 0.09100 8.000181E-01 1.392039E-02
- 0.09300 7.676463E-01 1.366401E-02
- 0.09500 7.239160E-01 1.330314E-02
- 0.09700 6.798679E-01 1.295382E-02
- 0.09900 6.449617E-01 1.268580E-02
- 0.10100 6.181487E-01 1.250336E-02
- 0.10300 5.873839E-01 1.230416E-02
- 0.10500 5.696909E-01 1.222704E-02
- 0.10700 5.509513E-01 1.214677E-02
- 0.10900 5.404007E-01 1.212890E-02
- 0.11100 5.233080E-01 1.202548E-02
- 0.11300 4.988059E-01 1.184918E-02
- 0.11500 4.840603E-01 1.177742E-02
- 0.11700 4.692310E-01 1.170544E-02
- 0.11900 4.540955E-01 1.161076E-02
- 0.12100 4.442101E-01 1.157495E-02
- 0.12300 4.373225E-01 1.160209E-02
- 0.12500 4.315362E-01 1.166054E-02
- 0.12700 4.265727E-01 1.172124E-02
- 0.12900 4.259030E-01 1.184303E-02
- 0.13100 4.162568E-01 1.184854E-02
- 0.13300 4.127533E-01 1.192411E-02
- 0.13500 4.105603E-01 1.202751E-02
- 0.13700 4.049496E-01 1.209144E-02
- 0.13900 4.033352E-01 1.220512E-02
- 0.14100 4.013509E-01 1.232038E-02
- 0.14300 4.007724E-01 1.246319E-02
- 0.14500 3.945726E-01 1.252188E-02
- 0.14700 3.857735E-01 1.254687E-02
- 0.14900 3.791925E-01 1.260129E-02
- 0.15100 3.795445E-01 1.276755E-02
- 0.15300 3.736789E-01 1.283260E-02
- 0.15500 3.706254E-01 1.296323E-02
- 0.15700 3.682756E-01 1.310859E-02
- 0.15900 3.716699E-01 1.334382E-02
- 0.16100 3.687644E-01 1.350355E-02
- 0.16300 3.691462E-01 1.371696E-02
- 0.16500 3.659785E-01 1.385337E-02
- 0.16700 3.588848E-01 1.394373E-02
- 0.16900 3.559195E-01 1.412390E-02
- 0.17100 3.576100E-01 1.441595E-02
- 0.17300 3.569938E-01 1.467365E-02
- 0.17500 3.567199E-01 1.493450E-02
- 0.17700 3.512244E-01 1.509861E-02
- 0.17900 3.554949E-01 1.545025E-02
- 0.18100 3.585543E-01 1.579765E-02
- 0.18300 3.508133E-01 1.597186E-02
- 0.18500 3.477027E-01 1.622056E-02
- 0.18700 3.428406E-01 1.646877E-02
- 0.18900 3.464730E-01 1.690961E-02
- 0.19100 3.487754E-01 1.739118E-02
- 0.19300 3.408946E-01 1.765917E-02
- 0.19500 3.436217E-01 1.819711E-02
- 0.19700 3.377068E-01 1.853651E-02
- 0.19900 3.413788E-01 1.914317E-02
- 0.20100 3.390972E-01 1.961185E-02
- 0.20300 3.382570E-01 2.017215E-02
- 0.20500 3.370635E-01 2.070908E-02
- 0.20700 3.333539E-01 2.125252E-02
- 0.20900 3.276080E-01 2.175930E-02
- 0.21100 3.268706E-01 2.248899E-02
- 0.21300 3.226615E-01 2.312007E-02
- 0.21500 3.232243E-01 2.401186E-02
- 0.21700 3.269949E-01 2.508776E-02
- 0.21900 3.304873E-01 2.621893E-02
- 0.22100 3.332289E-01 2.734151E-02
- 0.22300 3.334911E-01 2.837844E-02
- 0.22500 3.282331E-01 2.918803E-02
- 0.22700 3.255912E-01 3.022054E-02
- 0.22900 3.191189E-01 3.124744E-02
- 0.23100 3.112618E-01 3.228622E-02
- 0.23300 3.120781E-01 3.380214E-02
- 0.23500 3.016987E-01 3.477050E-02
- 0.23700 3.117443E-01 3.674271E-02
- 0.23900 3.225776E-01 3.891491E-02
- 0.24100 3.239404E-01 4.077766E-02
- 0.24300 3.447022E-01 4.377120E-02
- 0.24500 3.486401E-01 4.583008E-02
- 0.24700 3.501629E-01 4.802127E-02
- 0.24900 3.554860E-01 5.045241E-02
- 0.25100 3.498388E-01 5.226635E-02
- 0.25300 3.474366E-01 5.481615E-02
- 0.25500 3.468453E-01 5.787795E-02
- 0.25700 3.181005E-01 5.883963E-02
- 0.25900 3.096896E-01 6.204515E-02
- 0.26100 2.904048E-01 6.439538E-02
- 0.26300 2.802720E-01 6.770080E-02
- 0.26500 2.899363E-01 7.346690E-02
- 0.26700 3.085975E-01 8.090953E-02
- 0.26900 3.040857E-01 8.646090E-02
- 0.27100 3.355758E-01 9.929994E-02
- 0.27300 3.167294E-01 1.075885E-01
- 0.27500 3.188632E-01 1.213708E-01
- 0.27700 2.936444E-01 1.349861E-01
- 0.27900 3.113655E-01 1.621493E-01
- 0.28100 2.213181E-01 1.738010E-01
- 0.28300 1.658738E-01 2.224221E-01
- 0.28500 1.619386E-01 1.022965E+00
Index: sview/test/upcoming_formats/Z83000.I1D
===================================================================
--- sasview/test/upcoming_formats/Z83000.I1D (revision f9fbe999cbbd2a1629213781714d31a83e69f448)
+++ (revision )
@@ -1,6 +1,0 @@
-ISIS_83404.TXT
-
- 121 1 1 1 0 0 0 0 0 1
-Z83001.I1D
- 121 1 1 1 0 0 0 0 0 0
-Z83002.I1D
Index: sview/test/upcoming_formats/Z83000.QAX
===================================================================
--- sasview/test/upcoming_formats/Z83000.QAX (revision f9fbe999cbbd2a1629213781714d31a83e69f448)
+++ (revision )
@@ -1,4 +1,0 @@
-ISIS_83404.TXT
-
- 121 1 1 1 0 0 0 0 0 0
-Z83001.QAX
Index: sview/test/upcoming_formats/Z83001.I1D
===================================================================
--- sasview/test/upcoming_formats/Z83001.I1D (revision f9fbe999cbbd2a1629213781714d31a83e69f448)
+++ (revision )
@@ -1,16 +1,0 @@
-÷ŸBó_åAR ±AnËAðíAR~eAçUAIWFApéø>Fö>(î>ñüí>Ÿí>5$ë>oPê>òë>Šè>0Šä>ÆÇâ>v^á>£ß>!}Þ>dÞ>ºóà>àâß>
-â>á>%æ>@ã>8ä>¡%Ý>^Û>¯O×>ÆÄÕ>~Ð>%5Õ>ŸøÚ>Ì(Ú>UÉÚ>
-ÛØ>çÖÙ>Íå>
-.æ>ã>gá>=Ú>taÐ>_Ž>©œ¬>
Index: sview/test/upcoming_formats/Z83002.I1D
===================================================================
--- sasview/test/upcoming_formats/Z83002.I1D (revision f9fbe999cbbd2a1629213781714d31a83e69f448)
+++ (revision )
@@ -1,18 +1,0 @@
-ûO?«R¬>ÑfK>Ä:>ó=`bÊ=Íû°=ÒŽ=1,=-G==âv=Ô=j=-_=iÀU=ýŠM=/
-I=Y«A=¹<=c«4=¥³.=WŒ'=<=î
-=QW=÷æ="ÿœ=@ÎÂ=ËþÏ=
Index: sview/test/upcoming_formats/Z98000.I1D
===================================================================
--- sasview/test/upcoming_formats/Z98000.I1D (revision f9fbe999cbbd2a1629213781714d31a83e69f448)
+++ (revision )
@@ -1,6 +1,0 @@
-ISIS_98929.TXT
-
- 140 1 1 1 0 0 0 0 0 1
-Z98001.I1D
- 140 1 1 1 0 0 0 0 0 0
-Z98002.I1D
Index: sview/test/upcoming_formats/Z98000.QAX
===================================================================
--- sasview/test/upcoming_formats/Z98000.QAX (revision f9fbe999cbbd2a1629213781714d31a83e69f448)
+++ (revision )
@@ -1,4 +1,0 @@
-ISIS_98929.TXT
-
- 140 1 1 1 0 0 0 0 0 0
-Z98001.QAX
Index: sview/test/upcoming_formats/diamond.pdb
===================================================================
--- sasview/test/upcoming_formats/diamond.pdb (revision bbb8a56d753ce6da1c8c38b8712e120b99b3158a)
+++ (revision )
@@ -1,623 +1,0 @@
-HEADER WRS Dia A= 4.242640687
-COMPND ZnS
-ATOM 1 C ??? 1 0.000 0.000 0.000
-ATOM 2 C ??? 1 4.243 0.000 0.000
-ATOM 3 C ??? 1 8.485 0.000 0.000
-ATOM 4 C ??? 1 12.728 0.000 0.000
-ATOM 5 C ??? 1 16.971 0.000 0.000
-ATOM 6 C ??? 1 0.000 4.243 0.000
-ATOM 7 C ??? 1 4.243 4.243 0.000
-ATOM 8 C ??? 1 8.485 4.243 0.000
-ATOM 9 C ??? 1 12.728 4.243 0.000
-ATOM 10 C ??? 1 16.971 4.243 0.000
-ATOM 11 C ??? 1 0.000 8.485 0.000
-ATOM 12 C ??? 1 4.243 8.485 0.000
-ATOM 13 C ??? 1 8.485 8.485 0.000
-ATOM 14 C ??? 1 12.728 8.485 0.000
-ATOM 15 C ??? 1 16.971 8.485 0.000
-ATOM 16 C ??? 1 0.000 12.728 0.000
-ATOM 17 C ??? 1 4.243 12.728 0.000
-ATOM 18 C ??? 1 8.485 12.728 0.000
-ATOM 19 C ??? 1 12.728 12.728 0.000
-ATOM 20 C ??? 1 16.971 12.728 0.000
-ATOM 21 C ??? 1 0.000 16.971 0.000
-ATOM 22 C ??? 1 4.243 16.971 0.000
-ATOM 23 C ??? 1 8.485 16.971 0.000
-ATOM 24 C ??? 1 12.728 16.971 0.000
-ATOM 25 C ??? 1 16.971 16.971 0.000
-ATOM 26 C ??? 1 0.000 0.000 4.243
-ATOM 27 C ??? 1 4.243 0.000 4.243
-ATOM 28 C ??? 1 8.485 0.000 4.243
-ATOM 29 C ??? 1 12.728 0.000 4.243
-ATOM 30 C ??? 1 16.971 0.000 4.243
-ATOM 31 C ??? 1 0.000 4.243 4.243
-ATOM 32 C ??? 1 4.243 4.243 4.243
-ATOM 33 C ??? 1 8.485 4.243 4.243
-ATOM 34 C ??? 1 12.728 4.243 4.243
-ATOM 35 C ??? 1 16.971 4.243 4.243
-ATOM 36 C ??? 1 0.000 8.485 4.243
-ATOM 37 C ??? 1 4.243 8.485 4.243
-ATOM 38 C ??? 1 8.485 8.485 4.243
-ATOM 39 C ??? 1 12.728 8.485 4.243
-ATOM 40 C ??? 1 16.971 8.485 4.243
-ATOM 41 C ??? 1 0.000 12.728 4.243
-ATOM 42 C ??? 1 4.243 12.728 4.243
-ATOM 43 C ??? 1 8.485 12.728 4.243
-ATOM 44 C ??? 1 12.728 12.728 4.243
-ATOM 45 C ??? 1 16.971 12.728 4.243
-ATOM 46 C ??? 1 0.000 16.971 4.243
-ATOM 47 C ??? 1 4.243 16.971 4.243
-ATOM 48 C ??? 1 8.485 16.971 4.243
-ATOM 49 C ??? 1 12.728 16.971 4.243
-ATOM 50 C ??? 1 16.971 16.971 4.243
-ATOM 51 C ??? 1 0.000 0.000 8.485
-ATOM 52 C ??? 1 4.243 0.000 8.485
-ATOM 53 C ??? 1 8.485 0.000 8.485
-ATOM 54 C ??? 1 12.728 0.000 8.485
-ATOM 55 C ??? 1 16.971 0.000 8.485
-ATOM 56 C ??? 1 0.000 4.243 8.485
-ATOM 57 C ??? 1 4.243 4.243 8.485
-ATOM 58 C ??? 1 8.485 4.243 8.485
-ATOM 59 C ??? 1 12.728 4.243 8.485
-ATOM 60 C ??? 1 16.971 4.243 8.485
-ATOM 61 C ??? 1 0.000 8.485 8.485
-ATOM 62 C ??? 1 4.243 8.485 8.485
-ATOM 63 C ??? 1 8.485 8.485 8.485
-ATOM 64 C ??? 1 12.728 8.485 8.485
-ATOM 65 C ??? 1 16.971 8.485 8.485
-ATOM 66 C ??? 1 0.000 12.728 8.485
-ATOM 67 C ??? 1 4.243 12.728 8.485
-ATOM 68 C ??? 1 8.485 12.728 8.485
-ATOM 69 C ??? 1 12.728 12.728 8.485
-ATOM 70 C ??? 1 16.971 12.728 8.485
-ATOM 71 C ??? 1 0.000 16.971 8.485
-ATOM 72 C ??? 1 4.243 16.971 8.485
-ATOM 73 C ??? 1 8.485 16.971 8.485
-ATOM 74 C ??? 1 12.728 16.971 8.485
-ATOM 75 C ??? 1 16.971 16.971 8.485
-ATOM 76 C ??? 1 0.000 0.000 12.728
-ATOM 77 C ??? 1 4.243 0.000 12.728
-ATOM 78 C ??? 1 8.485 0.000 12.728
-ATOM 79 C ??? 1 12.728 0.000 12.728
-ATOM 80 C ??? 1 16.971 0.000 12.728
-ATOM 81 C ??? 1 0.000 4.243 12.728
-ATOM 82 C ??? 1 4.243 4.243 12.728
-ATOM 83 C ??? 1 8.485 4.243 12.728
-ATOM 84 C ??? 1 12.728 4.243 12.728
-ATOM 85 C ??? 1 16.971 4.243 12.728
-ATOM 86 C ??? 1 0.000 8.485 12.728
-ATOM 87 C ??? 1 4.243 8.485 12.728
-ATOM 88 C ??? 1 8.485 8.485 12.728
-ATOM 89 C ??? 1 12.728 8.485 12.728
-ATOM 90 C ??? 1 16.971 8.485 12.728
-ATOM 91 C ??? 1 0.000 12.728 12.728
-ATOM 92 C ??? 1 4.243 12.728 12.728
-ATOM 93 C ??? 1 8.485 12.728 12.728
-ATOM 94 C ??? 1 12.728 12.728 12.728
-ATOM 95 C ??? 1 16.971 12.728 12.728
-ATOM 96 C ??? 1 0.000 16.971 12.728
-ATOM 97 C ??? 1 4.243 16.971 12.728
-ATOM 98 C ??? 1 8.485 16.971 12.728
-ATOM 99 C ??? 1 12.728 16.971 12.728
-ATOM 100 C ??? 1 16.971 16.971 12.728
-ATOM 101 C ??? 1 0.000 0.000 16.971
-ATOM 102 C ??? 1 4.243 0.000 16.971
-ATOM 103 C ??? 1 8.485 0.000 16.971
-ATOM 104 C ??? 1 12.728 0.000 16.971
-ATOM 105 C ??? 1 16.971 0.000 16.971
-ATOM 106 C ??? 1 0.000 4.243 16.971
-ATOM 107 C ??? 1 4.243 4.243 16.971
-ATOM 108 C ??? 1 8.485 4.243 16.971
-ATOM 109 C ??? 1 12.728 4.243 16.971
-ATOM 110 C ??? 1 16.971 4.243 16.971
-ATOM 111 C ??? 1 0.000 8.485 16.971
-ATOM 112 C ??? 1 4.243 8.485 16.971
-ATOM 113 C ??? 1 8.485 8.485 16.971
-ATOM 114 C ??? 1 12.728 8.485 16.971
-ATOM 115 C ??? 1 16.971 8.485 16.971
-ATOM 116 C ??? 1 0.000 12.728 16.971
-ATOM 117 C ??? 1 4.243 12.728 16.971
-ATOM 118 C ??? 1 8.485 12.728 16.971
-ATOM 119 C ??? 1 12.728 12.728 16.971
-ATOM 120 C ??? 1 16.971 12.728 16.971
-ATOM 121 C ??? 1 0.000 16.971 16.971
-ATOM 122 C ??? 1 4.243 16.971 16.971
-ATOM 123 C ??? 1 8.485 16.971 16.971
-ATOM 124 C ??? 1 12.728 16.971 16.971
-ATOM 125 C ??? 1 16.971 16.971 16.971
-ATOM 126 C ??? 1 2.121 2.121 0.000
-ATOM 127 C ??? 1 6.364 2.121 0.000
-ATOM 128 C ??? 1 10.607 2.121 0.000
-ATOM 129 C ??? 1 14.849 2.121 0.000
-ATOM 130 C ??? 1 2.121 6.364 0.000
-ATOM 131 C ??? 1 6.364 6.364 0.000
-ATOM 132 C ??? 1 10.607 6.364 0.000
-ATOM 133 C ??? 1 14.849 6.364 0.000
-ATOM 134 C ??? 1 2.121 10.607 0.000
-ATOM 135 C ??? 1 6.364 10.607 0.000
-ATOM 136 C ??? 1 10.607 10.607 0.000
-ATOM 137 C ??? 1 14.849 10.607 0.000
-ATOM 138 C ??? 1 2.121 14.849 0.000
-ATOM 139 C ??? 1 6.364 14.849 0.000
-ATOM 140 C ??? 1 10.607 14.849 0.000
-ATOM 141 C ??? 1 14.849 14.849 0.000
-ATOM 142 C ??? 1 2.121 2.121 4.243
-ATOM 143 C ??? 1 6.364 2.121 4.243
-ATOM 144 C ??? 1 10.607 2.121 4.243
-ATOM 145 C ??? 1 14.849 2.121 4.243
-ATOM 146 C ??? 1 2.121 6.364 4.243
-ATOM 147 C ??? 1 6.364 6.364 4.243
-ATOM 148 C ??? 1 10.607 6.364 4.243
-ATOM 149 C ??? 1 14.849 6.364 4.243
-ATOM 150 C ??? 1 2.121 10.607 4.243
-ATOM 151 C ??? 1 6.364 10.607 4.243
-ATOM 152 C ??? 1 10.607 10.607 4.243
-ATOM 153 C ??? 1 14.849 10.607 4.243
-ATOM 154 C ??? 1 2.121 14.849 4.243
-ATOM 155 C ??? 1 6.364 14.849 4.243
-ATOM 156 C ??? 1 10.607 14.849 4.243
-ATOM 157 C ??? 1 14.849 14.849 4.243
-ATOM 158 C ??? 1 2.121 2.121 8.485
-ATOM 159 C ??? 1 6.364 2.121 8.485
-ATOM 160 C ??? 1 10.607 2.121 8.485
-ATOM 161 C ??? 1 14.849 2.121 8.485
-ATOM 162 C ??? 1 2.121 6.364 8.485
-ATOM 163 C ??? 1 6.364 6.364 8.485
-ATOM 164 C ??? 1 10.607 6.364 8.485
-ATOM 165 C ??? 1 14.849 6.364 8.485
-ATOM 166 C ??? 1 2.121 10.607 8.485
-ATOM 167 C ??? 1 6.364 10.607 8.485
-ATOM 168 C ??? 1 10.607 10.607 8.485
-ATOM 169 C ??? 1 14.849 10.607 8.485
-ATOM 170 C ??? 1 2.121 14.849 8.485
-ATOM 171 C ??? 1 6.364 14.849 8.485
-ATOM 172 C ??? 1 10.607 14.849 8.485
-ATOM 173 C ??? 1 14.849 14.849 8.485
-ATOM 174 C ??? 1 2.121 2.121 12.728
-ATOM 175 C ??? 1 6.364 2.121 12.728
-ATOM 176 C ??? 1 10.607 2.121 12.728
-ATOM 177 C ??? 1 14.849 2.121 12.728
-ATOM 178 C ??? 1 2.121 6.364 12.728
-ATOM 179 C ??? 1 6.364 6.364 12.728
-ATOM 180 C ??? 1 10.607 6.364 12.728
-ATOM 181 C ??? 1 14.849 6.364 12.728
-ATOM 182 C ??? 1 2.121 10.607 12.728
-ATOM 183 C ??? 1 6.364 10.607 12.728
-ATOM 184 C ??? 1 10.607 10.607 12.728
-ATOM 185 C ??? 1 14.849 10.607 12.728
-ATOM 186 C ??? 1 2.121 14.849 12.728
-ATOM 187 C ??? 1 6.364 14.849 12.728
-ATOM 188 C ??? 1 10.607 14.849 12.728
-ATOM 189 C ??? 1 14.849 14.849 12.728
-ATOM 190 C ??? 1 2.121 2.121 16.971
-ATOM 191 C ??? 1 6.364 2.121 16.971
-ATOM 192 C ??? 1 10.607 2.121 16.971
-ATOM 193 C ??? 1 14.849 2.121 16.971
-ATOM 194 C ??? 1 2.121 6.364 16.971
-ATOM 195 C ??? 1 6.364 6.364 16.971
-ATOM 196 C ??? 1 10.607 6.364 16.971
-ATOM 197 C ??? 1 14.849 6.364 16.971
-ATOM 198 C ??? 1 2.121 10.607 16.971
-ATOM 199 C ??? 1 6.364 10.607 16.971
-ATOM 200 C ??? 1 10.607 10.607 16.971
-ATOM 201 C ??? 1 14.849 10.607 16.971
-ATOM 202 C ??? 1 2.121 14.849 16.971
-ATOM 203 C ??? 1 6.364 14.849 16.971
-ATOM 204 C ??? 1 10.607 14.849 16.971
-ATOM 205 C ??? 1 14.849 14.849 16.971
-ATOM 206 C ??? 1 2.121 0.000 2.121
-ATOM 207 C ??? 1 6.364 0.000 2.121
-ATOM 208 C ??? 1 10.607 0.000 2.121
-ATOM 209 C ??? 1 14.849 0.000 2.121
-ATOM 210 C ??? 1 2.121 0.000 6.364
-ATOM 211 C ??? 1 6.364 0.000 6.364
-ATOM 212 C ??? 1 10.607 0.000 6.364
-ATOM 213 C ??? 1 14.849 0.000 6.364
-ATOM 214 C ??? 1 2.121 0.000 10.607
-ATOM 215 C ??? 1 6.364 0.000 10.607
-ATOM 216 C ??? 1 10.607 0.000 10.607
-ATOM 217 C ??? 1 14.849 0.000 10.607
-ATOM 218 C ??? 1 2.121 0.000 14.849
-ATOM 219 C ??? 1 6.364 0.000 14.849
-ATOM 220 C ??? 1 10.607 0.000 14.849
-ATOM 221 C ??? 1 14.849 0.000 14.849
-ATOM 222 C ??? 1 2.121 4.243 2.121
-ATOM 223 C ??? 1 6.364 4.243 2.121
-ATOM 224 C ??? 1 10.607 4.243 2.121
-ATOM 225 C ??? 1 14.849 4.243 2.121
-ATOM 226 C ??? 1 2.121 4.243 6.364
-ATOM 227 C ??? 1 6.364 4.243 6.364
-ATOM 228 C ??? 1 10.607 4.243 6.364
-ATOM 229 C ??? 1 14.849 4.243 6.364
-ATOM 230 C ??? 1 2.121 4.243 10.607
-ATOM 231 C ??? 1 6.364 4.243 10.607
-ATOM 232 C ??? 1 10.607 4.243 10.607
-ATOM 233 C ??? 1 14.849 4.243 10.607
-ATOM 234 C ??? 1 2.121 4.243 14.849
-ATOM 235 C ??? 1 6.364 4.243 14.849
-ATOM 236 C ??? 1 10.607 4.243 14.849
-ATOM 237 C ??? 1 14.849 4.243 14.849
-ATOM 238 C ??? 1 2.121 8.485 2.121
-ATOM 239 C ??? 1 6.364 8.485 2.121
-ATOM 240 C ??? 1 10.607 8.485 2.121
-ATOM 241 C ??? 1 14.849 8.485 2.121
-ATOM 242 C ??? 1 2.121 8.485 6.364
-ATOM 243 C ??? 1 6.364 8.485 6.364
-ATOM 244 C ??? 1 10.607 8.485 6.364
-ATOM 245 C ??? 1 14.849 8.485 6.364
-ATOM 246 C ??? 1 2.121 8.485 10.607
-ATOM 247 C ??? 1 6.364 8.485 10.607
-ATOM 248 C ??? 1 10.607 8.485 10.607
-ATOM 249 C ??? 1 14.849 8.485 10.607
-ATOM 250 C ??? 1 2.121 8.485 14.849
-ATOM 251 C ??? 1 6.364 8.485 14.849
-ATOM 252 C ??? 1 10.607 8.485 14.849
-ATOM 253 C ??? 1 14.849 8.485 14.849
-ATOM 254 C ??? 1 2.121 12.728 2.121
-ATOM 255 C ??? 1 6.364 12.728 2.121
-ATOM 256 C ??? 1 10.607 12.728 2.121
-ATOM 257 C ??? 1 14.849 12.728 2.121
-ATOM 258 C ??? 1 2.121 12.728 6.364
-ATOM 259 C ??? 1 6.364 12.728 6.364
-ATOM 260 C ??? 1 10.607 12.728 6.364
-ATOM 261 C ??? 1 14.849 12.728 6.364
-ATOM 262 C ??? 1 2.121 12.728 10.607
-ATOM 263 C ??? 1 6.364 12.728 10.607
-ATOM 264 C ??? 1 10.607 12.728 10.607
-ATOM 265 C ??? 1 14.849 12.728 10.607
-ATOM 266 C ??? 1 2.121 12.728 14.849
-ATOM 267 C ??? 1 6.364 12.728 14.849
-ATOM 268 C ??? 1 10.607 12.728 14.849
-ATOM 269 C ??? 1 14.849 12.728 14.849
-ATOM 270 C ??? 1 2.121 16.971 2.121
-ATOM 271 C ??? 1 6.364 16.971 2.121
-ATOM 272 C ??? 1 10.607 16.971 2.121
-ATOM 273 C ??? 1 14.849 16.971 2.121
-ATOM 274 C ??? 1 2.121 16.971 6.364
-ATOM 275 C ??? 1 6.364 16.971 6.364
-ATOM 276 C ??? 1 10.607 16.971 6.364
-ATOM 277 C ??? 1 14.849 16.971 6.364
-ATOM 278 C ??? 1 2.121 16.971 10.607
-ATOM 279 C ??? 1 6.364 16.971 10.607
-ATOM 280 C ??? 1 10.607 16.971 10.607
-ATOM 281 C ??? 1 14.849 16.971 10.607
-ATOM 282 C ??? 1 2.121 16.971 14.849
-ATOM 283 C ??? 1 6.364 16.971 14.849
-ATOM 284 C ??? 1 10.607 16.971 14.849
-ATOM 285 C ??? 1 14.849 16.971 14.849
-ATOM 286 C ??? 1 0.000 2.121 2.121
-ATOM 287 C ??? 1 0.000 6.364 2.121
-ATOM 288 C ??? 1 0.000 10.607 2.121
-ATOM 289 C ??? 1 0.000 14.849 2.121
-ATOM 290 C ??? 1 0.000 2.121 6.364
-ATOM 291 C ??? 1 0.000 6.364 6.364
-ATOM 292 C ??? 1 0.000 10.607 6.364
-ATOM 293 C ??? 1 0.000 14.849 6.364
-ATOM 294 C ??? 1 0.000 2.121 10.607
-ATOM 295 C ??? 1 0.000 6.364 10.607
-ATOM 296 C ??? 1 0.000 10.607 10.607
-ATOM 297 C ??? 1 0.000 14.849 10.607
-ATOM 298 C ??? 1 0.000 2.121 14.849
-ATOM 299 C ??? 1 0.000 6.364 14.849
-ATOM 300 C ??? 1 0.000 10.607 14.849
-ATOM 301 C ??? 1 0.000 14.849 14.849
-ATOM 302 C ??? 1 4.243 2.121 2.121
-ATOM 303 C ??? 1 4.243 6.364 2.121
-ATOM 304 C ??? 1 4.243 10.607 2.121
-ATOM 305 C ??? 1 4.243 14.849 2.121
-ATOM 306 C ??? 1 4.243 2.121 6.364
-ATOM 307 C ??? 1 4.243 6.364 6.364
-ATOM 308 C ??? 1 4.243 10.607 6.364
-ATOM 309 C ??? 1 4.243 14.849 6.364
-ATOM 310 C ??? 1 4.243 2.121 10.607
-ATOM 311 C ??? 1 4.243 6.364 10.607
-ATOM 312 C ??? 1 4.243 10.607 10.607
-ATOM 313 C ??? 1 4.243 14.849 10.607
-ATOM 314 C ??? 1 4.243 2.121 14.849
-ATOM 315 C ??? 1 4.243 6.364 14.849
-ATOM 316 C ??? 1 4.243 10.607 14.849
-ATOM 317 C ??? 1 4.243 14.849 14.849
-ATOM 318 C ??? 1 8.485 2.121 2.121
-ATOM 319 C ??? 1 8.485 6.364 2.121
-ATOM 320 C ??? 1 8.485 10.607 2.121
-ATOM 321 C ??? 1 8.485 14.849 2.121
-ATOM 322 C ??? 1 8.485 2.121 6.364
-ATOM 323 C ??? 1 8.485 6.364 6.364
-ATOM 324 C ??? 1 8.485 10.607 6.364
-ATOM 325 C ??? 1 8.485 14.849 6.364
-ATOM 326 C ??? 1 8.485 2.121 10.607
-ATOM 327 C ??? 1 8.485 6.364 10.607
-ATOM 328 C ??? 1 8.485 10.607 10.607
-ATOM 329 C ??? 1 8.485 14.849 10.607
-ATOM 330 C ??? 1 8.485 2.121 14.849
-ATOM 331 C ??? 1 8.485 6.364 14.849
-ATOM 332 C ??? 1 8.485 10.607 14.849
-ATOM 333 C ??? 1 8.485 14.849 14.849
-ATOM 334 C ??? 1 12.728 2.121 2.121
-ATOM 335 C ??? 1 12.728 6.364 2.121
-ATOM 336 C ??? 1 12.728 10.607 2.121
-ATOM 337 C ??? 1 12.728 14.849 2.121
-ATOM 338 C ??? 1 12.728 2.121 6.364
-ATOM 339 C ??? 1 12.728 6.364 6.364
-ATOM 340 C ??? 1 12.728 10.607 6.364
-ATOM 341 C ??? 1 12.728 14.849 6.364
-ATOM 342 C ??? 1 12.728 2.121 10.607
-ATOM 343 C ??? 1 12.728 6.364 10.607
-ATOM 344 C ??? 1 12.728 10.607 10.607
-ATOM 345 C ??? 1 12.728 14.849 10.607
-ATOM 346 C ??? 1 12.728 2.121 14.849
-ATOM 347 C ??? 1 12.728 6.364 14.849
-ATOM 348 C ??? 1 12.728 10.607 14.849
-ATOM 349 C ??? 1 12.728 14.849 14.849
-ATOM 350 C ??? 1 16.971 2.121 2.121
-ATOM 351 C ??? 1 16.971 6.364 2.121
-ATOM 352 C ??? 1 16.971 10.607 2.121
-ATOM 353 C ??? 1 16.971 14.849 2.121
-ATOM 354 C ??? 1 16.971 2.121 6.364
-ATOM 355 C ??? 1 16.971 6.364 6.364
-ATOM 356 C ??? 1 16.971 10.607 6.364
-ATOM 357 C ??? 1 16.971 14.849 6.364
-ATOM 358 C ??? 1 16.971 2.121 10.607
-ATOM 359 C ??? 1 16.971 6.364 10.607
-ATOM 360 C ??? 1 16.971 10.607 10.607
-ATOM 361 C ??? 1 16.971 14.849 10.607
-ATOM 362 C ??? 1 16.971 2.121 14.849
-ATOM 363 C ??? 1 16.971 6.364 14.849
-ATOM 364 C ??? 1 16.971 10.607 14.849
-ATOM 365 C ??? 1 16.971 14.849 14.849
-ATOM 366 C ??? 1 1.061 1.061 1.061
-ATOM 367 C ??? 1 5.303 1.061 1.061
-ATOM 368 C ??? 1 9.546 1.061 1.061
-ATOM 369 C ??? 1 13.789 1.061 1.061
-ATOM 370 C ??? 1 1.061 5.303 1.061
-ATOM 371 C ??? 1 5.303 5.303 1.061
-ATOM 372 C ??? 1 9.546 5.303 1.061
-ATOM 373 C ??? 1 13.789 5.303 1.061
-ATOM 374 C ??? 1 1.061 9.546 1.061
-ATOM 375 C ??? 1 5.303 9.546 1.061
-ATOM 376 C ??? 1 9.546 9.546 1.061
-ATOM 377 C ??? 1 13.789 9.546 1.061
-ATOM 378 C ??? 1 1.061 13.789 1.061
-ATOM 379 C ??? 1 5.303 13.789 1.061
-ATOM 380 C ??? 1 9.546 13.789 1.061
-ATOM 381 C ??? 1 13.789 13.789 1.061
-ATOM 382 C ??? 1 1.061 1.061 5.303
-ATOM 383 C ??? 1 5.303 1.061 5.303
-ATOM 384 C ??? 1 9.546 1.061 5.303
-ATOM 385 C ??? 1 13.789 1.061 5.303
-ATOM 386 C ??? 1 1.061 5.303 5.303
-ATOM 387 C ??? 1 5.303 5.303 5.303
-ATOM 388 C ??? 1 9.546 5.303 5.303
-ATOM 389 C ??? 1 13.789 5.303 5.303
-ATOM 390 C ??? 1 1.061 9.546 5.303
-ATOM 391 C ??? 1 5.303 9.546 5.303
-ATOM 392 C ??? 1 9.546 9.546 5.303
-ATOM 393 C ??? 1 13.789 9.546 5.303
-ATOM 394 C ??? 1 1.061 13.789 5.303
-ATOM 395 C ??? 1 5.303 13.789 5.303
-ATOM 396 C ??? 1 9.546 13.789 5.303
-ATOM 397 C ??? 1 13.789 13.789 5.303
-ATOM 398 C ??? 1 1.061 1.061 9.546
-ATOM 399 C ??? 1 5.303 1.061 9.546
-ATOM 400 C ??? 1 9.546 1.061 9.546
-ATOM 401 C ??? 1 13.789 1.061 9.546
-ATOM 402 C ??? 1 1.061 5.303 9.546
-ATOM 403 C ??? 1 5.303 5.303 9.546
-ATOM 404 C ??? 1 9.546 5.303 9.546
-ATOM 405 C ??? 1 13.789 5.303 9.546
-ATOM 406 C ??? 1 1.061 9.546 9.546
-ATOM 407 C ??? 1 5.303 9.546 9.546
-ATOM 408 C ??? 1 9.546 9.546 9.546
-ATOM 409 C ??? 1 13.789 9.546 9.546
-ATOM 410 C ??? 1 1.061 13.789 9.546
-ATOM 411 C ??? 1 5.303 13.789 9.546
-ATOM 412 C ??? 1 9.546 13.789 9.546
-ATOM 413 C ??? 1 13.789 13.789 9.546
-ATOM 414 C ??? 1 1.061 1.061 13.789
-ATOM 415 C ??? 1 5.303 1.061 13.789
-ATOM 416 C ??? 1 9.546 1.061 13.789
-ATOM 417 C ??? 1 13.789 1.061 13.789
-ATOM 418 C ??? 1 1.061 5.303 13.789
-ATOM 419 C ??? 1 5.303 5.303 13.789
-ATOM 420 C ??? 1 9.546 5.303 13.789
-ATOM 421 C ??? 1 13.789 5.303 13.789
-ATOM 422 C ??? 1 1.061 9.546 13.789
-ATOM 423 C ??? 1 5.303 9.546 13.789
-ATOM 424 C ??? 1 9.546 9.546 13.789
-ATOM 425 C ??? 1 13.789 9.546 13.789
-ATOM 426 C ??? 1 1.061 13.789 13.789
-ATOM 427 C ??? 1 5.303 13.789 13.789
-ATOM 428 C ??? 1 9.546 13.789 13.789
-ATOM 429 C ??? 1 13.789 13.789 13.789
-ATOM 430 C ??? 1 3.182 1.061 3.182
-ATOM 431 C ??? 1 7.425 1.061 3.182
-ATOM 432 C ??? 1 11.667 1.061 3.182
-ATOM 433 C ??? 1 15.910 1.061 3.182
-ATOM 434 C ??? 1 3.182 5.303 3.182
-ATOM 435 C ??? 1 7.425 5.303 3.182
-ATOM 436 C ??? 1 11.667 5.303 3.182
-ATOM 437 C ??? 1 15.910 5.303 3.182
-ATOM 438 C ??? 1 3.182 9.546 3.182
-ATOM 439 C ??? 1 7.425 9.546 3.182
-ATOM 440 C ??? 1 11.667 9.546 3.182
-ATOM 441 C ??? 1 15.910 9.546 3.182
-ATOM 442 C ??? 1 3.182 13.789 3.182
-ATOM 443 C ??? 1 7.425 13.789 3.182
-ATOM 444 C ??? 1 11.667 13.789 3.182
-ATOM 445 C ??? 1 15.910 13.789 3.182
-ATOM 446 C ??? 1 3.182 1.061 7.425
-ATOM 447 C ??? 1 7.425 1.061 7.425
-ATOM 448 C ??? 1 11.667 1.061 7.425
-ATOM 449 C ??? 1 15.910 1.061 7.425
-ATOM 450 C ??? 1 3.182 5.303 7.425
-ATOM 451 C ??? 1 7.425 5.303 7.425
-ATOM 452 C ??? 1 11.667 5.303 7.425
-ATOM 453 C ??? 1 15.910 5.303 7.425
-ATOM 454 C ??? 1 3.182 9.546 7.425
-ATOM 455 C ??? 1 7.425 9.546 7.425
-ATOM 456 C ??? 1 11.667 9.546 7.425
-ATOM 457 C ??? 1 15.910 9.546 7.425
-ATOM 458 C ??? 1 3.182 13.789 7.425
-ATOM 459 C ??? 1 7.425 13.789 7.425
-ATOM 460 C ??? 1 11.667 13.789 7.425
-ATOM 461 C ??? 1 15.910 13.789 7.425
-ATOM 462 C ??? 1 3.182 1.061 11.667
-ATOM 463 C ??? 1 7.425 1.061 11.667
-ATOM 464 C ??? 1 11.667 1.061 11.667
-ATOM 465 C ??? 1 15.910 1.061 11.667
-ATOM 466 C ??? 1 3.182 5.303 11.667
-ATOM 467 C ??? 1 7.425 5.303 11.667
-ATOM 468 C ??? 1 11.667 5.303 11.667
-ATOM 469 C ??? 1 15.910 5.303 11.667
-ATOM 470 C ??? 1 3.182 9.546 11.667
-ATOM 471 C ??? 1 7.425 9.546 11.667
-ATOM 472 C ??? 1 11.667 9.546 11.667
-ATOM 473 C ??? 1 15.910 9.546 11.667
-ATOM 474 C ??? 1 3.182 13.789 11.667
-ATOM 475 C ??? 1 7.425 13.789 11.667
-ATOM 476 C ??? 1 11.667 13.789 11.667
-ATOM 477 C ??? 1 15.910 13.789 11.667
-ATOM 478 C ??? 1 3.182 1.061 15.910
-ATOM 479 C ??? 1 7.425 1.061 15.910
-ATOM 480 C ??? 1 11.667 1.061 15.910
-ATOM 481 C ??? 1 15.910 1.061 15.910
-ATOM 482 C ??? 1 3.182 5.303 15.910
-ATOM 483 C ??? 1 7.425 5.303 15.910
-ATOM 484 C ??? 1 11.667 5.303 15.910
-ATOM 485 C ??? 1 15.910 5.303 15.910
-ATOM 486 C ??? 1 3.182 9.546 15.910
-ATOM 487 C ??? 1 7.425 9.546 15.910
-ATOM 488 C ??? 1 11.667 9.546 15.910
-ATOM 489 C ??? 1 15.910 9.546 15.910
-ATOM 490 C ??? 1 3.182 13.789 15.910
-ATOM 491 C ??? 1 7.425 13.789 15.910
-ATOM 492 C ??? 1 11.667 13.789 15.910
-ATOM 493 C ??? 1 15.910 13.789 15.910
-ATOM 494 C ??? 1 1.061 3.182 3.182
-ATOM 495 C ??? 1 5.303 3.182 3.182
-ATOM 496 C ??? 1 9.546 3.182 3.182
-ATOM 497 C ??? 1 13.789 3.182 3.182
-ATOM 498 C ??? 1 1.061 7.425 3.182
-ATOM 499 C ??? 1 5.303 7.425 3.182
-ATOM 500 C ??? 1 9.546 7.425 3.182
-ATOM 501 C ??? 1 13.789 7.425 3.182
-ATOM 502 C ??? 1 1.061 11.667 3.182
-ATOM 503 C ??? 1 5.303 11.667 3.182
-ATOM 504 C ??? 1 9.546 11.667 3.182
-ATOM 505 C ??? 1 13.789 11.667 3.182
-ATOM 506 C ??? 1 1.061 15.910 3.182
-ATOM 507 C ??? 1 5.303 15.910 3.182
-ATOM 508 C ??? 1 9.546 15.910 3.182
-ATOM 509 C ??? 1 13.789 15.910 3.182
-ATOM 510 C ??? 1 1.061 3.182 7.425
-ATOM 511 C ??? 1 5.303 3.182 7.425
-ATOM 512 C ??? 1 9.546 3.182 7.425
-ATOM 513 C ??? 1 13.789 3.182 7.425
-ATOM 514 C ??? 1 1.061 7.425 7.425
-ATOM 515 C ??? 1 5.303 7.425 7.425
-ATOM 516 C ??? 1 9.546 7.425 7.425
-ATOM 517 C ??? 1 13.789 7.425 7.425
-ATOM 518 C ??? 1 1.061 11.667 7.425
-ATOM 519 C ??? 1 5.303 11.667 7.425
-ATOM 520 C ??? 1 9.546 11.667 7.425
-ATOM 521 C ??? 1 13.789 11.667 7.425
-ATOM 522 C ??? 1 1.061 15.910 7.425
-ATOM 523 C ??? 1 5.303 15.910 7.425
-ATOM 524 C ??? 1 9.546 15.910 7.425
-ATOM 525 C ??? 1 13.789 15.910 7.425
-ATOM 526 C ??? 1 1.061 3.182 11.667
-ATOM 527 C ??? 1 5.303 3.182 11.667
-ATOM 528 C ??? 1 9.546 3.182 11.667
-ATOM 529 C ??? 1 13.789 3.182 11.667
-ATOM 530 C ??? 1 1.061 7.425 11.667
-ATOM 531 C ??? 1 5.303 7.425 11.667
-ATOM 532 C ??? 1 9.546 7.425 11.667
-ATOM 533 C ??? 1 13.789 7.425 11.667
-ATOM 534 C ??? 1 1.061 11.667 11.667
-ATOM 535 C ??? 1 5.303 11.667 11.667
-ATOM 536 C ??? 1 9.546 11.667 11.667
-ATOM 537 C ??? 1 13.789 11.667 11.667
-ATOM 538 C ??? 1 1.061 15.910 11.667
-ATOM 539 C ??? 1 5.303 15.910 11.667
-ATOM 540 C ??? 1 9.546 15.910 11.667
-ATOM 541 C ??? 1 13.789 15.910 11.667
-ATOM 542 C ??? 1 1.061 3.182 15.910
-ATOM 543 C ??? 1 5.303 3.182 15.910
-ATOM 544 C ??? 1 9.546 3.182 15.910
-ATOM 545 C ??? 1 13.789 3.182 15.910
-ATOM 546 C ??? 1 1.061 7.425 15.910
-ATOM 547 C ??? 1 5.303 7.425 15.910
-ATOM 548 C ??? 1 9.546 7.425 15.910
-ATOM 549 C ??? 1 13.789 7.425 15.910
-ATOM 550 C ??? 1 1.061 11.667 15.910
-ATOM 551 C ??? 1 5.303 11.667 15.910
-ATOM 552 C ??? 1 9.546 11.667 15.910
-ATOM 553 C ??? 1 13.789 11.667 15.910
-ATOM 554 C ??? 1 1.061 15.910 15.910
-ATOM 555 C ??? 1 5.303 15.910 15.910
-ATOM 556 C ??? 1 9.546 15.910 15.910
-ATOM 557 C ??? 1 13.789 15.910 15.910
-ATOM 558 C ??? 1 3.182 3.182 1.061
-ATOM 559 C ??? 1 7.425 3.182 1.061
-ATOM 560 C ??? 1 11.667 3.182 1.061
-ATOM 561 C ??? 1 15.910 3.182 1.061
-ATOM 562 C ??? 1 3.182 7.425 1.061
-ATOM 563 C ??? 1 7.425 7.425 1.061
-ATOM 564 C ??? 1 11.667 7.425 1.061
-ATOM 565 C ??? 1 15.910 7.425 1.061
-ATOM 566 C ??? 1 3.182 11.667 1.061
-ATOM 567 C ??? 1 7.425 11.667 1.061
-ATOM 568 C ??? 1 11.667 11.667 1.061
-ATOM 569 C ??? 1 15.910 11.667 1.061
-ATOM 570 C ??? 1 3.182 15.910 1.061
-ATOM 571 C ??? 1 7.425 15.910 1.061
-ATOM 572 C ??? 1 11.667 15.910 1.061
-ATOM 573 C ??? 1 15.910 15.910 1.061
-ATOM 574 C ??? 1 3.182 3.182 5.303
-ATOM 575 C ??? 1 7.425 3.182 5.303
-ATOM 576 C ??? 1 11.667 3.182 5.303
-ATOM 577 C ??? 1 15.910 3.182 5.303
-ATOM 578 C ??? 1 3.182 7.425 5.303
-ATOM 579 C ??? 1 7.425 7.425 5.303
-ATOM 580 C ??? 1 11.667 7.425 5.303
-ATOM 581 C ??? 1 15.910 7.425 5.303
-ATOM 582 C ??? 1 3.182 11.667 5.303
-ATOM 583 C ??? 1 7.425 11.667 5.303
-ATOM 584 C ??? 1 11.667 11.667 5.303
-ATOM 585 C ??? 1 15.910 11.667 5.303
-ATOM 586 C ??? 1 3.182 15.910 5.303
-ATOM 587 C ??? 1 7.425 15.910 5.303
-ATOM 588 C ??? 1 11.667 15.910 5.303
-ATOM 589 C ??? 1 15.910 15.910 5.303
-ATOM 590 C ??? 1 3.182 3.182 9.546
-ATOM 591 C ??? 1 7.425 3.182 9.546
-ATOM 592 C ??? 1 11.667 3.182 9.546
-ATOM 593 C ??? 1 15.910 3.182 9.546
-ATOM 594 C ??? 1 3.182 7.425 9.546
-ATOM 595 C ??? 1 7.425 7.425 9.546
-ATOM 596 C ??? 1 11.667 7.425 9.546
-ATOM 597 C ??? 1 15.910 7.425 9.546
-ATOM 598 C ??? 1 3.182 11.667 9.546
-ATOM 599 C ??? 1 7.425 11.667 9.546
-ATOM 600 C ??? 1 11.667 11.667 9.546
-ATOM 601 C ??? 1 15.910 11.667 9.546
-ATOM 602 C ??? 1 3.182 15.910 9.546
-ATOM 603 C ??? 1 7.425 15.910 9.546
-ATOM 604 C ??? 1 11.667 15.910 9.546
-ATOM 605 C ??? 1 15.910 15.910 9.546
-ATOM 606 C ??? 1 3.182 3.182 13.789
-ATOM 607 C ??? 1 7.425 3.182 13.789
-ATOM 608 C ??? 1 11.667 3.182 13.789
-ATOM 609 C ??? 1 15.910 3.182 13.789
-ATOM 610 C ??? 1 3.182 7.425 13.789
-ATOM 611 C ??? 1 7.425 7.425 13.789
-ATOM 612 C ??? 1 11.667 7.425 13.789
-ATOM 613 C ??? 1 15.910 7.425 13.789
-ATOM 614 C ??? 1 3.182 11.667 13.789
-ATOM 615 C ??? 1 7.425 11.667 13.789
-ATOM 616 C ??? 1 11.667 11.667 13.789
-ATOM 617 C ??? 1 15.910 11.667 13.789
-ATOM 618 C ??? 1 3.182 15.910 13.789
-ATOM 619 C ??? 1 7.425 15.910 13.789
-ATOM 620 C ??? 1 11.667 15.910 13.789
-ATOM 621 C ??? 1 15.910 15.910 13.789
Index: sview/test/upcoming_formats/dna.pdb
===================================================================
--- sasview/test/upcoming_formats/dna.pdb (revision bbb8a56d753ce6da1c8c38b8712e120b99b3158a)
+++ (revision )
@@ -1,975 +1,0 @@
-HEADER Aqua:Gervay:chem242:dna.mmc
-COMPND No name
-ATOM 1 O ??? 1 4.674 19.391 -10.106
-ATOM 2 C ??? 1 4.459 17.981 -9.876
-ATOM 3 C ??? 1 5.288 17.571 -8.673
-ATOM 4 O ??? 1 4.895 17.956 -7.317
-ATOM 5 C ??? 1 5.700 16.166 -8.515
-ATOM 6 O ??? 1 6.993 16.174 -7.868
-ATOM 7 C ??? 1 4.606 15.591 -7.605
-ATOM 8 C ??? 1 4.489 16.741 -6.607
-ATOM 9 N ??? 1 3.143 16.925 -5.903
-ATOM 10 C ??? 1 3.127 17.319 -4.578
-ATOM 11 O ??? 1 4.173 17.497 -3.993
-ATOM 12 N ??? 1 1.955 17.554 -3.958
-ATOM 13 C ??? 1 0.773 17.466 -4.621
-ATOM 14 N ??? 1 -0.393 17.691 -3.955
-ATOM 15 C ??? 1 0.722 17.134 -5.985
-ATOM 16 C ??? 1 1.945 16.843 -6.625
-ATOM 17 P ??? 1 7.833 14.873 -7.879
-ATOM 18 O ??? 1 6.913 13.703 -8.299
-ATOM 19 O ??? 1 9.116 15.075 -8.639
-ATOM 20 O ??? 1 8.137 14.505 -6.390
-ATOM 21 C ??? 1 9.093 15.196 -5.586
-ATOM 22 C ??? 1 8.913 14.574 -4.231
-ATOM 23 O ??? 1 7.518 14.735 -3.865
-ATOM 24 C ??? 1 9.081 13.086 -4.262
-ATOM 25 O ??? 1 10.078 12.703 -3.397
-ATOM 26 C ??? 1 7.686 12.473 -4.029
-ATOM 27 C ??? 1 7.063 13.543 -3.201
-ATOM 28 N ??? 1 5.563 13.566 -3.134
-ATOM 29 C ??? 1 4.657 13.394 -4.141
-ATOM 30 N ??? 1 3.380 13.664 -3.752
-ATOM 31 C ??? 1 3.485 14.024 -2.465
-ATOM 32 C ??? 1 2.474 14.525 -1.574
-ATOM 33 O ??? 1 1.309 14.806 -1.867
-ATOM 34 N ??? 1 2.958 14.808 -0.289
-ATOM 35 C ??? 1 4.279 14.700 0.121
-ATOM 36 N ??? 1 4.596 14.961 1.424
-ATOM 37 N ??? 1 5.242 14.292 -0.749
-ATOM 38 C ??? 1 4.801 13.971 -2.035
-ATOM 39 P ??? 1 10.462 11.185 -3.172
-ATOM 40 O ??? 1 9.914 10.272 -4.247
-ATOM 41 O ??? 1 11.949 11.216 -2.975
-ATOM 42 O ??? 1 9.792 10.862 -1.765
-ATOM 43 C ??? 1 10.265 11.478 -0.528
-ATOM 44 C ??? 1 9.204 11.248 0.526
-ATOM 45 O ??? 1 7.918 11.627 0.016
-ATOM 46 C ??? 1 9.052 9.838 1.036
-ATOM 47 O ??? 1 9.614 9.642 2.306
-ATOM 48 C ??? 1 7.597 9.524 0.982
-ATOM 49 C ??? 1 6.965 10.887 0.744
-ATOM 50 N ??? 1 5.832 10.810 -0.183
-ATOM 51 C ??? 1 4.534 11.009 0.257
-ATOM 52 O ??? 1 4.306 11.269 1.440
-ATOM 53 N ??? 1 3.534 10.905 -0.642
-ATOM 54 C ??? 1 3.770 10.552 -1.926
-ATOM 55 N ??? 1 2.773 10.591 -2.855
-ATOM 56 C ??? 1 5.043 10.250 -2.374
-ATOM 57 C ??? 1 6.091 10.396 -1.479
-ATOM 58 P ??? 1 9.660 8.226 2.989
-ATOM 59 O ??? 1 9.518 7.127 1.928
-ATOM 60 O ??? 1 10.794 8.089 3.999
-ATOM 61 O ??? 1 8.355 8.291 3.834
-ATOM 62 C ??? 1 8.139 9.269 4.865
-ATOM 63 C ??? 1 6.937 8.745 5.644
-ATOM 64 O ??? 1 5.814 8.819 4.753
-ATOM 65 C ??? 1 6.948 7.295 6.225
-ATOM 66 O ??? 1 6.417 7.199 7.512
-ATOM 67 C ??? 1 6.148 6.464 5.250
-ATOM 68 C ??? 1 5.222 7.503 4.599
-ATOM 69 N ??? 1 4.918 7.267 3.140
-ATOM 70 C ??? 1 5.599 6.623 2.107
-ATOM 71 N ??? 1 4.919 6.594 0.951
-ATOM 72 C ??? 1 3.772 7.259 1.254
-ATOM 73 C ??? 1 2.598 7.558 0.439
-ATOM 74 O ??? 1 2.404 7.232 -0.737
-ATOM 75 N ??? 1 1.575 8.214 1.141
-ATOM 76 C ??? 1 1.613 8.566 2.471
-ATOM 77 N ??? 1 0.502 9.125 3.046
-ATOM 78 N ??? 1 2.702 8.309 3.210
-ATOM 79 C ??? 1 3.753 7.669 2.570
-ATOM 80 P ??? 1 6.301 5.803 8.277
-ATOM 81 O ??? 1 6.480 4.589 7.476
-ATOM 82 O ??? 1 7.156 5.937 9.499
-ATOM 83 O ??? 1 4.740 5.694 8.620
-ATOM 84 C ??? 1 3.911 6.858 8.929
-ATOM 85 C ??? 1 2.515 6.690 8.311
-ATOM 86 O ??? 1 2.653 6.561 6.911
-ATOM 87 C ??? 1 1.684 5.487 8.712
-ATOM 88 O ??? 1 0.539 5.815 9.516
-ATOM 89 C ??? 1 1.353 4.792 7.399
-ATOM 90 C ??? 1 1.556 5.869 6.393
-ATOM 91 N ??? 1 1.967 5.365 5.052
-ATOM 92 C ??? 1 3.193 4.822 4.658
-ATOM 93 N ??? 1 3.258 4.448 3.362
-ATOM 94 C ??? 1 2.043 4.779 2.883
-ATOM 95 C ??? 1 1.417 4.673 1.562
-ATOM 96 N ??? 1 2.034 4.100 0.514
-ATOM 97 N ??? 1 0.156 5.177 1.374
-ATOM 98 C ??? 1 -0.498 5.699 2.441
-ATOM 99 N ??? 1 -0.077 5.807 3.720
-ATOM 100 C ??? 1 1.230 5.336 3.901
-ATOM 101 P ??? 1 -0.488 4.701 10.028
-ATOM 102 O ??? 1 0.013 3.297 10.287
-ATOM 103 O ??? 1 -1.183 5.233 11.229
-ATOM 104 O ??? 1 -1.483 4.559 8.784
-ATOM 105 C ??? 1 -2.385 5.609 8.332
-ATOM 106 C ??? 1 -3.291 4.910 7.309
-ATOM 107 O ??? 1 -2.610 4.636 6.060
-ATOM 108 C ??? 1 -3.923 3.568 7.700
-ATOM 109 O ??? 1 -5.162 3.352 7.126
-ATOM 110 C ??? 1 -2.961 2.582 7.123
-ATOM 111 C ??? 1 -2.754 3.200 5.763
-ATOM 112 N ??? 1 -1.583 2.605 5.066
-ATOM 113 C ??? 1 -0.368 2.242 5.588
-ATOM 114 N ??? 1 0.486 1.776 4.665
-ATOM 115 C ??? 1 -0.189 1.878 3.525
-ATOM 116 C ??? 1 0.183 1.571 2.180
-ATOM 117 N ??? 1 1.377 0.958 1.920
-ATOM 118 N ??? 1 -0.730 1.786 1.174
-ATOM 119 C ??? 1 -1.964 2.218 1.475
-ATOM 120 N ??? 1 -2.439 2.500 2.716
-ATOM 121 C ??? 1 -1.479 2.331 3.718
-ATOM 122 P ??? 1 -5.924 1.982 7.353
-ATOM 123 O ??? 1 -5.172 0.938 8.012
-ATOM 124 O ??? 1 -7.186 2.593 7.897
-ATOM 125 O ??? 1 -6.252 1.347 5.938
-ATOM 126 C ??? 1 -6.944 2.135 4.921
-ATOM 127 C ??? 1 -6.715 1.372 3.651
-ATOM 128 O ??? 1 -5.286 1.133 3.458
-ATOM 129 C ??? 1 -7.407 0.057 3.644
-ATOM 130 O ??? 1 -8.489 0.026 2.771
-ATOM 131 C ??? 1 -6.310 -0.990 3.438
-ATOM 132 C ??? 1 -5.156 -0.150 2.865
-ATOM 133 N ??? 1 -3.757 -0.647 3.037
-ATOM 134 C ??? 1 -2.979 -0.923 1.905
-ATOM 135 O ??? 1 -3.374 -0.727 0.747
-ATOM 136 N ??? 1 -1.687 -1.340 2.116
-ATOM 137 C ??? 1 -1.144 -1.494 3.381
-ATOM 138 O ??? 1 0.074 -1.754 3.445
-ATOM 139 C ??? 1 -1.948 -1.227 4.501
-ATOM 140 C ??? 1 -1.422 -1.319 5.892
-ATOM 141 C ??? 1 -3.248 -0.795 4.314
-ATOM 142 P ??? 1 -9.378 -1.306 2.603
-ATOM 143 O ??? 1 -9.127 -2.221 3.726
-ATOM 144 O ??? 1 -10.818 -1.001 2.258
-ATOM 145 O ??? 1 -8.753 -2.007 1.349
-ATOM 146 C ??? 1 -8.460 -1.252 0.127
-ATOM 147 C ??? 1 -7.623 -2.192 -0.688
-ATOM 148 O ??? 1 -6.477 -2.562 0.073
-ATOM 149 C ??? 1 -8.255 -3.511 -1.016
-ATOM 150 O ??? 1 -8.724 -3.527 -2.285
-ATOM 151 C ??? 1 -7.224 -4.587 -0.757
-ATOM 152 C ??? 1 -6.004 -3.753 -0.494
-ATOM 153 N ??? 1 -4.890 -4.263 0.346
-ATOM 154 C ??? 1 -3.627 -4.303 -0.238
-ATOM 155 O ??? 1 -3.413 -4.052 -1.439
-ATOM 156 N ??? 1 -2.559 -4.547 0.575
-ATOM 157 C ??? 1 -2.672 -4.694 1.927
-ATOM 158 O ??? 1 -1.603 -4.845 2.510
-ATOM 159 C ??? 1 -3.962 -4.607 2.537
-ATOM 160 C ??? 1 -4.169 -4.666 4.067
-ATOM 161 C ??? 1 -5.072 -4.416 1.690
-ATOM 162 P ??? 1 -9.083 -4.896 -2.982
-ATOM 163 O ??? 1 -9.692 -5.915 -2.114
-ATOM 164 O ??? 1 -9.784 -4.333 -4.195
-ATOM 165 O ??? 1 -7.769 -5.544 -3.501
-ATOM 166 C ??? 1 -6.988 -4.787 -4.548
-ATOM 167 C ??? 1 -5.787 -5.605 -4.680
-ATOM 168 O ??? 1 -5.186 -5.816 -3.381
-ATOM 169 C ??? 1 -6.160 -6.983 -5.172
-ATOM 170 O ??? 1 -5.775 -7.049 -6.554
-ATOM 171 C ??? 1 -5.475 -7.989 -4.170
-ATOM 172 C ??? 1 -4.470 -7.095 -3.471
-ATOM 173 N ??? 1 -4.143 -7.481 -2.064
-ATOM 174 C ??? 1 -2.880 -7.900 -1.674
-ATOM 175 O ??? 1 -1.981 -8.028 -2.497
-ATOM 176 N ??? 1 -2.644 -8.106 -0.357
-ATOM 177 C ??? 1 -3.593 -7.906 0.580
-ATOM 178 N ??? 1 -3.294 -8.029 1.897
-ATOM 179 C ??? 1 -4.887 -7.515 0.234
-ATOM 180 C ??? 1 -5.144 -7.290 -1.118
-ATOM 181 P ??? 1 -6.271 -8.185 -7.504
-ATOM 182 O ??? 1 -7.612 -8.682 -7.077
-ATOM 183 O ??? 1 -6.109 -7.701 -8.887
-ATOM 184 O ??? 1 -5.255 -9.348 -7.127
-ATOM 185 C ??? 1 -3.864 -9.233 -7.443
-ATOM 186 C ??? 1 -3.265 -10.503 -6.982
-ATOM 187 O ??? 1 -3.388 -10.408 -5.569
-ATOM 188 C ??? 1 -3.913 -11.848 -7.400
-ATOM 189 O ??? 1 -2.906 -12.861 -7.541
-ATOM 190 C ??? 1 -4.865 -12.134 -6.218
-ATOM 191 C ??? 1 -3.937 -11.700 -5.115
-ATOM 192 N ??? 1 -4.370 -11.653 -3.684
-ATOM 193 C ??? 1 -5.572 -11.359 -3.092
-ATOM 194 N ??? 1 -5.502 -11.208 -1.750
-ATOM 195 C ??? 1 -4.184 -11.405 -1.464
-ATOM 196 C ??? 1 -3.484 -11.398 -0.187
-ATOM 197 O ??? 1 -3.973 -11.294 0.939
-ATOM 198 N ??? 1 -2.117 -11.651 -0.293
-ATOM 199 C ??? 1 -1.432 -11.934 -1.458
-ATOM 200 N ??? 1 -0.114 -12.247 -1.341
-ATOM 201 N ??? 1 -2.059 -11.968 -2.664
-ATOM 202 C ??? 1 -3.452 -11.687 -2.620
-ATOM 203 P ??? 1 -2.430 -13.413 -8.952
-ATOM 204 O ??? 1 -3.259 -14.642 -9.185
-ATOM 205 O ??? 1 -2.433 -12.356 -10.046
-ATOM 206 O ??? 1 -0.882 -13.756 -8.697
-ATOM 207 C ??? 1 0.079 -12.685 -8.383
-ATOM 208 C ??? 1 1.266 -13.194 -7.564
-ATOM 209 O ??? 1 0.999 -13.349 -6.166
-ATOM 210 C ??? 1 1.851 -14.504 -7.958
-ATOM 211 O ??? 1 3.274 -14.536 -7.758
-ATOM 212 C ??? 1 1.034 -15.479 -7.076
-ATOM 213 C ??? 1 1.061 -14.732 -5.783
-ATOM 214 N ??? 1 0.018 -15.063 -4.744
-ATOM 215 C ??? 1 0.371 -15.193 -3.394
-ATOM 216 O ??? 1 1.555 -15.059 -3.043
-ATOM 217 N ??? 1 -0.605 -15.422 -2.469
-ATOM 218 C ??? 1 -1.903 -15.490 -2.823
-ATOM 219 N ??? 1 -2.850 -15.626 -1.852
-ATOM 220 C ??? 1 -2.311 -15.339 -4.167
-ATOM 221 C ??? 1 -1.315 -15.115 -5.135
-ATOM 222 P ??? 1 4.029 -15.922 -7.818
-ATOM 223 O ??? 1 3.416 -16.861 -8.809
-ATOM 224 O ??? 1 5.487 -15.559 -8.011
-ATOM 225 O ??? 1 3.714 -16.639 -6.402
-ATOM 226 C ??? 1 4.699 -16.656 -5.290
-ATOM 227 C ??? 1 4.464 -17.877 -4.385
-ATOM 228 O ??? 1 3.153 -17.818 -3.885
-ATOM 229 C ??? 1 4.685 -19.342 -4.849
-ATOM 230 O ??? 1 5.420 -20.114 -3.884
-ATOM 231 C ??? 1 3.295 -19.890 -5.050
-ATOM 232 C ??? 1 2.531 -19.057 -4.020
-ATOM 233 N ??? 1 1.056 -18.734 -4.183
-ATOM 234 C ??? 1 0.273 -18.422 -5.264
-ATOM 235 N ??? 1 -1.031 -18.317 -4.953
-ATOM 236 C ??? 1 -1.093 -18.575 -3.620
-ATOM 237 C ??? 1 -2.226 -18.671 -2.719
-ATOM 238 O ??? 1 -3.418 -18.578 -2.959
-ATOM 239 N ??? 1 -1.866 -18.877 -1.414
-ATOM 240 C ??? 1 -0.581 -18.991 -0.915
-ATOM 241 N ??? 1 -0.396 -19.286 0.409
-ATOM 242 N ??? 1 0.472 -18.926 -1.725
-ATOM 243 C ??? 1 0.163 -18.734 -3.100
-ATOM 244 O ??? 1 -6.680 -19.825 7.699
-ATOM 245 C ??? 1 -6.306 -20.194 6.315
-ATOM 246 C ??? 1 -5.053 -19.445 5.920
-ATOM 247 O ??? 1 -4.418 -19.699 4.659
-ATOM 248 C ??? 1 -4.994 -17.972 6.135
-ATOM 249 O ??? 1 -3.710 -17.604 6.687
-ATOM 250 C ??? 1 -5.163 -17.510 4.681
-ATOM 251 C ??? 1 -4.498 -18.548 3.817
-ATOM 252 N ??? 1 -5.087 -18.713 2.382
-ATOM 253 C ??? 1 -4.235 -18.653 1.283
-ATOM 254 O ??? 1 -3.023 -18.634 1.498
-ATOM 255 N ??? 1 -4.753 -18.618 0.009
-ATOM 256 C ??? 1 -6.087 -18.707 -0.208
-ATOM 257 N ??? 1 -6.569 -18.815 -1.491
-ATOM 258 C ??? 1 -6.991 -18.809 0.869
-ATOM 259 C ??? 1 -6.468 -18.783 2.177
-ATOM 260 P ??? 1 -3.519 -16.827 8.069
-ATOM 261 O ??? 1 -4.231 -15.537 8.035
-ATOM 262 O ??? 1 -3.821 -17.708 9.240
-ATOM 263 O ??? 1 -1.956 -16.549 8.073
-ATOM 264 C ??? 1 -0.947 -17.650 8.003
-ATOM 265 C ??? 1 0.325 -17.111 7.352
-ATOM 266 O ??? 1 0.066 -17.132 5.962
-ATOM 267 C ??? 1 0.613 -15.669 7.661
-ATOM 268 O ??? 1 1.856 -15.388 8.203
-ATOM 269 C ??? 1 0.265 -14.853 6.465
-ATOM 270 C ??? 1 0.285 -15.854 5.380
-ATOM 271 N ??? 1 -0.824 -15.536 4.452
-ATOM 272 C ??? 1 -2.113 -15.141 4.752
-ATOM 273 N ??? 1 -2.810 -14.728 3.684
-ATOM 274 C ??? 1 -1.957 -14.896 2.652
-ATOM 275 C ??? 1 -2.142 -14.574 1.260
-ATOM 276 O ??? 1 -3.179 -14.132 0.774
-ATOM 277 N ??? 1 -1.001 -14.804 0.451
-ATOM 278 C ??? 1 0.192 -15.336 0.902
-ATOM 279 N ??? 1 1.184 -15.515 0.002
-ATOM 280 N ??? 1 0.382 -15.672 2.205
-ATOM 281 C ??? 1 -0.729 -15.444 3.059
-ATOM 282 P ??? 1 2.293 -13.866 8.376
-ATOM 283 O ??? 1 1.086 -13.042 8.626
-ATOM 284 O ??? 1 3.396 -13.816 9.377
-ATOM 285 O ??? 1 2.922 -13.420 7.025
-ATOM 286 C ??? 1 4.007 -14.108 6.407
-ATOM 287 C ??? 1 4.054 -13.498 5.013
-ATOM 288 O ??? 1 2.780 -13.607 4.393
-ATOM 289 C ??? 1 4.326 -12.019 4.962
-ATOM 290 O ??? 1 5.715 -11.793 5.178
-ATOM 291 C ??? 1 3.795 -11.615 3.565
-ATOM 292 C ??? 1 2.647 -12.603 3.423
-ATOM 293 N ??? 1 1.244 -12.133 3.536
-ATOM 294 C ??? 1 0.427 -12.102 2.410
-ATOM 295 O ??? 1 0.835 -12.492 1.323
-ATOM 296 N ??? 1 -0.850 -11.713 2.533
-ATOM 297 C ??? 1 -1.391 -11.421 3.723
-ATOM 298 N ??? 1 -2.628 -10.831 3.762
-ATOM 299 C ??? 1 -0.649 -11.574 4.913
-ATOM 300 C ??? 1 0.708 -11.938 4.796
-ATOM 301 P ??? 1 6.336 -10.366 5.128
-ATOM 302 O ??? 1 5.449 -9.428 5.909
-ATOM 303 O ??? 1 7.745 -10.482 5.620
-ATOM 304 O ??? 1 6.290 -10.020 3.569
-ATOM 305 C ??? 1 7.055 -10.811 2.615
-ATOM 306 C ??? 1 6.734 -10.308 1.217
-ATOM 307 O ??? 1 5.297 -10.192 1.100
-ATOM 308 C ??? 1 7.286 -8.975 0.718
-ATOM 309 O ??? 1 7.393 -8.945 -0.714
-ATOM 310 C ??? 1 6.225 -7.973 1.221
-ATOM 311 C ??? 1 4.974 -8.794 0.845
-ATOM 312 N ??? 1 3.773 -8.455 1.602
-ATOM 313 C ??? 1 3.640 -7.981 2.890
-ATOM 314 N ??? 1 2.384 -7.801 3.240
-ATOM 315 C ??? 1 1.667 -8.192 2.129
-ATOM 316 C ??? 1 0.216 -8.383 1.898
-ATOM 317 O ??? 1 -0.692 -8.327 2.724
-ATOM 318 N ??? 1 -0.115 -8.589 0.569
-ATOM 319 C ??? 1 0.807 -8.696 -0.461
-ATOM 320 N ??? 1 0.345 -8.866 -1.749
-ATOM 321 N ??? 1 2.149 -8.691 -0.209
-ATOM 322 C ??? 1 2.524 -8.455 1.086
-ATOM 323 P ??? 1 7.575 -7.564 -1.471
-ATOM 324 O ??? 1 7.955 -6.449 -0.479
-ATOM 325 O ??? 1 8.741 -7.728 -2.458
-ATOM 326 O ??? 1 6.254 -7.373 -2.307
-ATOM 327 C ??? 1 6.024 -8.272 -3.442
-ATOM 328 C ??? 1 5.019 -7.727 -4.455
-ATOM 329 O ??? 1 3.633 -7.467 -4.002
-ATOM 330 C ??? 1 5.448 -6.462 -5.147
-ATOM 331 O ??? 1 5.043 -6.461 -6.529
-ATOM 332 C ??? 1 4.765 -5.380 -4.322
-ATOM 333 C ??? 1 3.522 -6.055 -3.759
-ATOM 334 N ??? 1 3.349 -5.765 -2.284
-ATOM 335 C ??? 1 4.280 -5.485 -1.291
-ATOM 336 N ??? 1 3.718 -5.218 -0.101
-ATOM 337 C ??? 1 2.389 -5.311 -0.337
-ATOM 338 C ??? 1 1.210 -5.068 0.470
-ATOM 339 N ??? 1 1.297 -4.554 1.713
-ATOM 340 N ??? 1 -0.018 -5.382 -0.038
-ATOM 341 C ??? 1 -0.107 -5.816 -1.309
-ATOM 342 N ??? 1 0.900 -5.988 -2.198
-ATOM 343 C ??? 1 2.136 -5.713 -1.640
-ATOM 344 P ??? 1 4.958 -5.104 -7.365
-ATOM 345 O ??? 1 5.978 -4.099 -6.859
-ATOM 346 O ??? 1 5.021 -5.615 -8.756
-ATOM 347 O ??? 1 3.560 -4.533 -7.033
-ATOM 348 C ??? 1 2.362 -5.321 -7.154
-ATOM 349 C ??? 1 1.273 -4.376 -6.720
-ATOM 350 O ??? 1 1.389 -4.141 -5.316
-ATOM 351 C ??? 1 1.322 -2.993 -7.366
-ATOM 352 O ??? 1 0.329 -2.831 -8.391
-ATOM 353 C ??? 1 1.333 -1.991 -6.194
-ATOM 354 C ??? 1 0.897 -2.852 -5.006
-ATOM 355 N ??? 1 1.537 -2.528 -3.709
-ATOM 356 C ??? 1 2.863 -2.388 -3.374
-ATOM 357 N ??? 1 3.059 -2.100 -2.081
-ATOM 358 C ??? 1 1.825 -2.100 -1.562
-ATOM 359 C ??? 1 1.312 -1.785 -0.242
-ATOM 360 N ??? 1 2.105 -1.419 0.792
-ATOM 361 N ??? 1 -0.035 -1.681 -0.088
-ATOM 362 C ??? 1 -0.863 -1.975 -1.112
-ATOM 363 N ??? 1 -0.516 -2.341 -2.360
-ATOM 364 C ??? 1 0.871 -2.352 -2.537
-ATOM 365 P ??? 1 0.096 -1.455 -9.141
-ATOM 366 O ??? 1 1.403 -0.827 -9.454
-ATOM 367 O ??? 1 -0.784 -1.681 -10.328
-ATOM 368 O ??? 1 -0.708 -0.618 -8.042
-ATOM 369 C ??? 1 -2.026 -1.063 -7.621
-ATOM 370 C ??? 1 -2.460 -0.283 -6.398
-ATOM 371 O ??? 1 -1.482 -0.424 -5.323
-ATOM 372 C ??? 1 -2.702 1.209 -6.627
-ATOM 373 O ??? 1 -4.034 1.463 -6.980
-ATOM 374 C ??? 1 -2.262 1.804 -5.316
-ATOM 375 C ??? 1 -1.039 0.909 -5.075
-ATOM 376 N ??? 1 -0.210 0.993 -3.836
-ATOM 377 C ??? 1 -0.736 1.017 -2.546
-ATOM 378 O ??? 1 -1.957 0.851 -2.314
-ATOM 379 N ??? 1 0.164 1.108 -1.498
-ATOM 380 C ??? 1 1.538 1.199 -1.677
-ATOM 381 O ??? 1 2.250 1.226 -0.672
-ATOM 382 C ??? 1 2.054 1.179 -2.992
-ATOM 383 C ??? 1 3.521 1.367 -3.242
-ATOM 384 C ??? 1 1.153 1.065 -4.071
-ATOM 385 P ??? 1 -4.609 2.928 -7.269
-ATOM 386 O ??? 1 -3.623 3.841 -7.848
-ATOM 387 O ??? 1 -5.862 2.588 -8.032
-ATOM 388 O ??? 1 -4.884 3.503 -5.838
-ATOM 389 C ??? 1 -5.822 2.805 -4.954
-ATOM 390 C ??? 1 -5.829 3.570 -3.680
-ATOM 391 O ??? 1 -4.506 3.511 -3.227
-ATOM 392 C ??? 1 -6.172 5.046 -3.735
-ATOM 393 O ??? 1 -7.441 5.291 -3.123
-ATOM 394 C ??? 1 -5.006 5.747 -3.052
-ATOM 395 C ??? 1 -4.274 4.597 -2.370
-ATOM 396 N ??? 1 -2.767 4.703 -2.324
-ATOM 397 C ??? 1 -2.085 4.842 -1.117
-ATOM 398 O ??? 1 -2.678 5.024 -0.043
-ATOM 399 N ??? 1 -0.697 4.808 -1.172
-ATOM 400 C ??? 1 0.014 4.669 -2.366
-ATOM 401 O ??? 1 1.237 4.636 -2.312
-ATOM 402 C ??? 1 -0.682 4.595 -3.576
-ATOM 403 C ??? 1 0.027 4.511 -4.924
-ATOM 404 C ??? 1 -2.079 4.607 -3.526
-ATOM 405 P ??? 1 -8.018 6.766 -2.948
-ATOM 406 O ??? 1 -7.635 7.566 -4.152
-ATOM 407 O ??? 1 -9.476 6.706 -2.680
-ATOM 408 O ??? 1 -7.320 7.281 -1.652
-ATOM 409 C ??? 1 -7.634 6.745 -0.332
-ATOM 410 C ??? 1 -6.740 7.536 0.578
-ATOM 411 O ??? 1 -5.356 7.300 0.129
-ATOM 412 C ??? 1 -6.992 9.072 0.483
-ATOM 413 O ??? 1 -7.500 9.642 1.681
-ATOM 414 C ??? 1 -5.648 9.640 0.010
-ATOM 415 C ??? 1 -4.683 8.515 0.475
-ATOM 416 N ??? 1 -3.379 8.489 -0.149
-ATOM 417 C ??? 1 -2.166 8.504 0.541
-ATOM 418 O ??? 1 -2.158 8.517 1.779
-ATOM 419 N ??? 1 -1.010 8.423 -0.184
-ATOM 420 C ??? 1 -1.042 8.316 -1.562
-ATOM 421 N ??? 1 0.083 8.179 -2.370
-ATOM 422 C ??? 1 -2.249 8.284 -2.244
-ATOM 423 C ??? 1 -3.426 8.372 -1.520
-ATOM 424 P ??? 1 -8.072 11.149 1.769
-ATOM 425 O ??? 1 -8.359 11.946 0.569
-ATOM 426 O ??? 1 -9.253 11.131 2.697
-ATOM 427 O ??? 1 -6.842 11.901 2.427
-ATOM 428 C ??? 1 -6.195 11.442 3.679
-ATOM 429 C ??? 1 -4.912 12.282 3.817
-ATOM 430 O ??? 1 -3.876 11.994 2.873
-ATOM 431 C ??? 1 -5.090 13.728 3.629
-ATOM 432 O ??? 1 -4.492 14.502 4.643
-ATOM 433 C ??? 1 -4.542 14.026 2.249
-ATOM 434 C ??? 1 -3.391 13.126 2.230
-ATOM 435 N ??? 1 -2.856 12.707 0.897
-ATOM 436 C ??? 1 -3.473 12.442 -0.319
-ATOM 437 N ??? 1 -2.637 12.015 -1.293
-ATOM 438 C ??? 1 -1.436 12.007 -0.688
-ATOM 439 C ??? 1 -0.127 11.608 -1.179
-ATOM 440 O ??? 1 0.172 11.212 -2.291
-ATOM 441 N ??? 1 0.874 11.683 -0.204
-ATOM 442 C ??? 1 0.686 12.119 1.100
-ATOM 443 N ??? 1 1.749 12.103 1.939
-ATOM 444 N ??? 1 -0.519 12.555 1.528
-ATOM 445 C ??? 1 -1.544 12.446 0.633
-ATOM 446 P ??? 1 -5.127 15.894 4.858
-ATOM 447 O ??? 1 -5.425 16.629 3.561
-ATOM 448 O ??? 1 -6.250 15.527 5.754
-ATOM 449 O ??? 1 -4.002 16.793 5.584
-ATOM 450 C ??? 1 -3.238 16.255 6.678
-ATOM 451 C ??? 1 -1.830 16.039 6.216
-ATOM 452 O ??? 1 -1.871 15.509 4.883
-ATOM 453 C ??? 1 -0.873 17.253 6.173
-ATOM 454 O ??? 1 -0.153 17.520 7.416
-ATOM 455 C ??? 1 0.090 16.942 5.027
-ATOM 456 C ??? 1 -0.595 15.819 4.260
-ATOM 457 N ??? 1 -0.730 16.057 2.785
-ATOM 458 C ??? 1 0.227 15.578 1.903
-ATOM 459 O ??? 1 1.293 15.046 2.291
-ATOM 460 N ??? 1 -0.055 15.614 0.600
-ATOM 461 C ??? 1 -1.197 16.106 0.107
-ATOM 462 N ??? 1 -1.457 15.971 -1.213
-ATOM 463 C ??? 1 -2.157 16.670 0.937
-ATOM 464 C ??? 1 -1.890 16.634 2.320
-ATOM 465 P ??? 1 0.085 19.035 7.891
-ATOM 466 O ??? 1 -1.103 19.918 7.465
-ATOM 467 O ??? 1 0.455 19.118 9.333
-ATOM 468 O ??? 1 1.304 19.503 6.967
-ATOM 469 C ??? 1 2.588 19.092 7.215
-ATOM 470 C ??? 1 3.346 19.369 5.986
-ATOM 471 O ??? 1 2.968 18.509 4.924
-ATOM 472 C ??? 1 3.325 20.751 5.383
-ATOM 473 O ??? 1 3.907 21.749 6.266
-ATOM 474 C ??? 1 4.203 20.393 4.162
-ATOM 475 C ??? 1 3.516 19.074 3.711
-ATOM 476 N ??? 1 2.407 19.227 2.697
-ATOM 477 C ??? 1 1.165 19.783 2.799
-ATOM 478 N ??? 1 0.472 19.784 1.639
-ATOM 479 C ??? 1 1.290 19.206 0.763
-ATOM 480 C ??? 1 1.097 18.852 -0.624
-ATOM 481 O ??? 1 0.123 18.893 -1.321
-ATOM 482 N ??? 1 2.227 18.334 -1.206
-ATOM 483 C ??? 1 3.438 18.092 -0.570
-ATOM 484 N ??? 1 4.500 17.628 -1.280
-ATOM 485 N ??? 1 3.571 18.322 0.734
-ATOM 486 C ??? 1 2.483 18.897 1.373
-CONECT 1 2
-CONECT 2 1 3
-CONECT 3 2 4 5
-CONECT 4 3 8
-CONECT 5 3 6 7
-CONECT 6 5 17
-CONECT 7 5 8
-CONECT 8 4 7 9
-CONECT 9 8 10 16
-CONECT 10 9 11 12
-CONECT 11 10
-CONECT 12 10 13
-CONECT 13 12 14 15
-CONECT 14 13
-CONECT 15 13 16
-CONECT 16 9 15
-CONECT 17 6 18 19 20
-CONECT 18 17
-CONECT 19 17
-CONECT 20 17 21
-CONECT 21 20 22
-CONECT 22 21 23 24
-CONECT 23 22 27
-CONECT 24 22 25 26
-CONECT 25 24 39
-CONECT 26 24 27
-CONECT 27 23 26 28
-CONECT 28 27 29 38
-CONECT 29 28 30
-CONECT 30 29 31
-CONECT 31 30 32 38
-CONECT 32 31 33 34
-CONECT 33 32
-CONECT 34 32 35
-CONECT 35 34 36 37
-CONECT 36 35
-CONECT 37 35 38
-CONECT 38 28 31 37
-CONECT 39 25 40 41 42
-CONECT 40 39
-CONECT 41 39
-CONECT 42 39 43
-CONECT 43 42 44
-CONECT 44 43 45 46
-CONECT 45 44 49
-CONECT 46 44 47 48
-CONECT 47 46 58
-CONECT 48 46 49
-CONECT 49 45 48 50
-CONECT 50 49 51 57
-CONECT 51 50 52 53
-CONECT 52 51
-CONECT 53 51 54
-CONECT 54 53 55 56
-CONECT 55 54
-CONECT 56 54 57
-CONECT 57 50 56
-CONECT 58 47 59 60 61
-CONECT 59 58
-CONECT 60 58
-CONECT 61 58 62
-CONECT 62 61 63
-CONECT 63 62 64 65
-CONECT 64 63 68
-CONECT 65 63 66 67
-CONECT 66 65 80
-CONECT 67 65 68
-CONECT 68 64 67 69
-CONECT 69 68 70 79
-CONECT 70 69 71
-CONECT 71 70 72
-CONECT 72 71 73 79
-CONECT 73 72 74 75
-CONECT 74 73
-CONECT 75 73 76
-CONECT 76 75 77 78
-CONECT 77 76
-CONECT 78 76 79
-CONECT 79 69 72 78
-CONECT 80 66 81 82 83
-CONECT 81 80
-CONECT 82 80
-CONECT 83 80 84
-CONECT 84 83 85
-CONECT 85 84 86 87
-CONECT 86 85 90
-CONECT 87 85 88 89
-CONECT 88 87 101
-CONECT 89 87 90
-CONECT 90 86 89 91
-CONECT 91 90 92 100
-CONECT 92 91 93
-CONECT 93 92 94
-CONECT 94 93 95 100
-CONECT 95 94 96 97
-CONECT 96 95
-CONECT 97 95 98
-CONECT 98 97 99
-CONECT 99 98 100
-CONECT 100 91 94 99
-CONECT 101 88 102 103 104
-CONECT 102 101
-CONECT 103 101
-CONECT 104 101 105
-CONECT 105 104 106
-CONECT 106 105 107 108
-CONECT 107 106 111
-CONECT 108 106 109 110
-CONECT 109 108 122
-CONECT 110 108 111
-CONECT 111 107 110 112
-CONECT 112 111 113 121
-CONECT 113 112 114
-CONECT 114 113 115
-CONECT 115 114 116 121
-CONECT 116 115 117 118
-CONECT 117 116
-CONECT 118 116 119
-CONECT 119 118 120
-CONECT 120 119 121
-CONECT 121 112 115 120
-CONECT 122 109 123 124 125
-CONECT 123 122
-CONECT 124 122
-CONECT 125 122 126
-CONECT 126 125 127
-CONECT 127 126 128 129
-CONECT 128 127 132
-CONECT 129 127 130 131
-CONECT 130 129 142
-CONECT 131 129 132
-CONECT 132 128 131 133
-CONECT 133 132 134 141
-CONECT 134 133 135 136
-CONECT 135 134
-CONECT 136 134 137
-CONECT 137 136 138 139
-CONECT 138 137
-CONECT 139 137 140 141
-CONECT 140 139
-CONECT 141 133 139
-CONECT 142 130 143 144 145
-CONECT 143 142
-CONECT 144 142
-CONECT 145 142 146
-CONECT 146 145 147
-CONECT 147 146 148 149
-CONECT 148 147 152
-CONECT 149 147 150 151
-CONECT 150 149 162
-CONECT 151 149 152
-CONECT 152 148 151 153
-CONECT 153 152 154 161
-CONECT 154 153 155 156
-CONECT 155 154
-CONECT 156 154 157
-CONECT 157 156 158 159
-CONECT 158 157
-CONECT 159 157 160 161
-CONECT 160 159
-CONECT 161 153 159
-CONECT 162 150 163 164 165
-CONECT 163 162
-CONECT 164 162
-CONECT 165 162 166
-CONECT 166 165 167
-CONECT 167 166 168 169
-CONECT 168 167 172
-CONECT 169 167 170 171
-CONECT 170 169 181
-CONECT 171 169 172
-CONECT 172 168 171 173
-CONECT 173 172 174 180
-CONECT 174 173 175 176
-CONECT 175 174
-CONECT 176 174 177
-CONECT 177 176 178 179
-CONECT 178 177
-CONECT 179 177 180
-CONECT 180 173 179
-CONECT 181 170 182 183 184
-CONECT 182 181
-CONECT 183 181
-CONECT 184 181 185
-CONECT 185 184 186
-CONECT 186 185 187 188
-CONECT 187 186 191
-CONECT 188 186 189 190
-CONECT 189 188 203
-CONECT 190 188 191
-CONECT 191 187 190 192
-CONECT 192 191 193 202
-CONECT 193 192 194
-CONECT 194 193 195
-CONECT 195 194 196 202
-CONECT 196 195 197 198
-CONECT 197 196
-CONECT 198 196 199
-CONECT 199 198 200 201
-CONECT 200 199
-CONECT 201 199 202
-CONECT 202 192 195 201
-CONECT 203 189 204 205 206
-CONECT 204 203
-CONECT 205 203
-CONECT 206 203 207
-CONECT 207 206 208
-CONECT 208 207 209 210
-CONECT 209 208 213
-CONECT 210 208 211 212
-CONECT 211 210 222
-CONECT 212 210 213
-CONECT 213 209 212 214
-CONECT 214 213 215 221
-CONECT 215 214 216 217
-CONECT 216 215
-CONECT 217 215 218
-CONECT 218 217 219 220
-CONECT 219 218
-CONECT 220 218 221
-CONECT 221 214 220
-CONECT 222 211 223 224 225
-CONECT 223 222
-CONECT 224 222
-CONECT 225 222 226
-CONECT 226 225 227
-CONECT 227 226 228 229
-CONECT 228 227 232
-CONECT 229 227 230 231
-CONECT 230 229
-CONECT 231 229 232
-CONECT 232 228 231 233
-CONECT 233 232 234 243
-CONECT 234 233 235
-CONECT 235 234 236
-CONECT 236 235 237 243
-CONECT 237 236 238 239
-CONECT 238 237
-CONECT 239 237 240
-CONECT 240 239 241 242
-CONECT 241 240
-CONECT 242 240 243
-CONECT 243 233 236 242
-CONECT 244 245
-CONECT 245 244 246
-CONECT 246 245 247 248
-CONECT 247 246 251
-CONECT 248 246 249 250
-CONECT 249 248 260
-CONECT 250 248 251
-CONECT 251 247 250 252
-CONECT 252 251 253 259
-CONECT 253 252 254 255
-CONECT 254 253
-CONECT 255 253 256
-CONECT 256 255 257 258
-CONECT 257 256
-CONECT 258 256 259
-CONECT 259 252 258
-CONECT 260 249 261 262 263
-CONECT 261 260
-CONECT 262 260
-CONECT 263 260 264
-CONECT 264 263 265
-CONECT 265 264 266 267
-CONECT 266 265 270
-CONECT 267 265 268 269
-CONECT 268 267 282
-CONECT 269 267 270
-CONECT 270 266 269 271
-CONECT 271 270 272 281
-CONECT 272 271 273
-CONECT 273 272 274
-CONECT 274 273 275 281
-CONECT 275 274 276 277
-CONECT 276 275
-CONECT 277 275 278
-CONECT 278 277 279 280
-CONECT 279 278
-CONECT 280 278 281
-CONECT 281 271 274 280
-CONECT 282 268 283 284 285
-CONECT 283 282
-CONECT 284 282
-CONECT 285 282 286
-CONECT 286 285 287
-CONECT 287 286 288 289
-CONECT 288 287 292
-CONECT 289 287 290 291
-CONECT 290 289 301
-CONECT 291 289 292
-CONECT 292 288 291 293
-CONECT 293 292 294 300
-CONECT 294 293 295 296
-CONECT 295 294
-CONECT 296 294 297
-CONECT 297 296 298 299
-CONECT 298 297
-CONECT 299 297 300
-CONECT 300 293 299
-CONECT 301 290 302 303 304
-CONECT 302 301
-CONECT 303 301
-CONECT 304 301 305
-CONECT 305 304 306
-CONECT 306 305 307 308
-CONECT 307 306 311
-CONECT 308 306 309 310
-CONECT 309 308 323
-CONECT 310 308 311
-CONECT 311 307 310 312
-CONECT 312 311 313 322
-CONECT 313 312 314
-CONECT 314 313 315
-CONECT 315 314 316 322
-CONECT 316 315 317 318
-CONECT 317 316
-CONECT 318 316 319
-CONECT 319 318 320 321
-CONECT 320 319
-CONECT 321 319 322
-CONECT 322 312 315 321
-CONECT 323 309 324 325 326
-CONECT 324 323
-CONECT 325 323
-CONECT 326 323 327
-CONECT 327 326 328
-CONECT 328 327 329 330
-CONECT 329 328 333
-CONECT 330 328 331 332
-CONECT 331 330 344
-CONECT 332 330 333
-CONECT 333 329 332 334
-CONECT 334 333 335 343
-CONECT 335 334 336
-CONECT 336 335 337
-CONECT 337 336 338 343
-CONECT 338 337 339 340
-CONECT 339 338
-CONECT 340 338 341
-CONECT 341 340 342
-CONECT 342 341 343
-CONECT 343 334 337 342
-CONECT 344 331 345 346 347
-CONECT 345 344
-CONECT 346 344
-CONECT 347 344 348
-CONECT 348 347 349
-CONECT 349 348 350 351
-CONECT 350 349 354
-CONECT 351 349 352 353
-CONECT 352 351 365
-CONECT 353 351 354
-CONECT 354 350 353 355
-CONECT 355 354 356 364
-CONECT 356 355 357
-CONECT 357 356 358
-CONECT 358 357 359 364
-CONECT 359 358 360 361
-CONECT 360 359
-CONECT 361 359 362
-CONECT 362 361 363
-CONECT 363 362 364
-CONECT 364 355 358 363
-CONECT 365 352 366 367 368
-CONECT 366 365
-CONECT 367 365
-CONECT 368 365 369
-CONECT 369 368 370
-CONECT 370 369 371 372
-CONECT 371 370 375
-CONECT 372 370 373 374
-CONECT 373 372 385
-CONECT 374 372 375
-CONECT 375 371 374 376
-CONECT 376 375 377 384
-CONECT 377 376 378 379
-CONECT 378 377
-CONECT 379 377 380
-CONECT 380 379 381 382
-CONECT 381 380
-CONECT 382 380 383 384
-CONECT 383 382
-CONECT 384 376 382
-CONECT 385 373 386 387 388
-CONECT 386 385
-CONECT 387 385
-CONECT 388 385 389
-CONECT 389 388 390
-CONECT 390 389 391 392
-CONECT 391 390 395
-CONECT 392 390 393 394
-CONECT 393 392 405
-CONECT 394 392 395
-CONECT 395 391 394 396
-CONECT 396 395 397 404
-CONECT 397 396 398 399
-CONECT 398 397
-CONECT 399 397 400
-CONECT 400 399 401 402
-CONECT 401 400
-CONECT 402 400 403 404
-CONECT 403 402
-CONECT 404 396 402
-CONECT 405 393 406 407 408
-CONECT 406 405
-CONECT 407 405
-CONECT 408 405 409
-CONECT 409 408 410
-CONECT 410 409 411 412
-CONECT 411 410 415
-CONECT 412 410 413 414
-CONECT 413 412 424
-CONECT 414 412 415
-CONECT 415 411 414 416
-CONECT 416 415 417 423
-CONECT 417 416 418 419
-CONECT 418 417
-CONECT 419 417 420
-CONECT 420 419 421 422
-CONECT 421 420
-CONECT 422 420 423
-CONECT 423 416 422
-CONECT 424 413 425 426 427
-CONECT 425 424
-CONECT 426 424
-CONECT 427 424 428
-CONECT 428 427 429
-CONECT 429 428 430 431
-CONECT 430 429 434
-CONECT 431 429 432 433
-CONECT 432 431 446
-CONECT 433 431 434
-CONECT 434 430 433 435
-CONECT 435 434 436 445
-CONECT 436 435 437
-CONECT 437 436 438
-CONECT 438 437 439 445
-CONECT 439 438 440 441
-CONECT 440 439
-CONECT 441 439 442
-CONECT 442 441 443 444
-CONECT 443 442
-CONECT 444 442 445
-CONECT 445 435 438 444
-CONECT 446 432 447 448 449
-CONECT 447 446
-CONECT 448 446
-CONECT 449 446 450
-CONECT 450 449 451
-CONECT 451 450 452 453
-CONECT 452 451 456
-CONECT 453 451 454 455
-CONECT 454 453 465
-CONECT 455 453 456
-CONECT 456 452 455 457
-CONECT 457 456 458 464
-CONECT 458 457 459 460
-CONECT 459 458
-CONECT 460 458 461
-CONECT 461 460 462 463
-CONECT 462 461
-CONECT 463 461 464
-CONECT 464 457 463
-CONECT 465 454 466 467 468
-CONECT 466 465
-CONECT 467 465
-CONECT 468 465 469
-CONECT 469 468 470
-CONECT 470 469 471 472
-CONECT 471 470 475
-CONECT 472 470 473 474
-CONECT 473 472
-CONECT 474 472 475
-CONECT 475 471 474 476
-CONECT 476 475 477 486
-CONECT 477 476 478
-CONECT 478 477 479
-CONECT 479 478 480 486
-CONECT 480 479 481 482
-CONECT 481 480
-CONECT 482 480 483
-CONECT 483 482 484 485
-CONECT 484 483
-CONECT 485 483 486
-CONECT 486 476 479 485
-END
Index: src/sas/sasgui/perspectives/calculator/media/image_viewer_help.rst
===================================================================
--- src/sas/sasgui/perspectives/calculator/media/image_viewer_help.rst (revision d85c194ea2f78cb2b9b3de9c969e1b8ebea6b6d2)
+++ src/sas/sasgui/perspectives/calculator/media/image_viewer_help.rst (revision da456fba6ab06ddec7ae847f352aff18d1d855d1)
@@ -3,4 +3,6 @@
.. This is a port of the original SasView html help file to ReSTructured text
.. by S King, ISIS, during SasView CodeCamp-III in Feb 2015.
+
+.. _Image_Viewer_Tool:
Image Viewer Tool
Index: src/sas/sasgui/perspectives/calculator/media/sas_calculator_help.rst
===================================================================
--- src/sas/sasgui/perspectives/calculator/media/sas_calculator_help.rst (revision 780545820bf596bf3709c434f3eb26bcc29a1236)
+++ src/sas/sasgui/perspectives/calculator/media/sas_calculator_help.rst (revision da456fba6ab06ddec7ae847f352aff18d1d855d1)
@@ -3,4 +3,6 @@
.. This is a port of the original SasView html help file to ReSTructured text
.. by S King, ISIS, during SasView CodeCamp-III in Feb 2015.
+
+.. _SANS_Calculator_Tool:
Generic SANS Calculator Tool
Index: src/sas/sasgui/perspectives/calculator/pyconsole.py
===================================================================
--- src/sas/sasgui/perspectives/calculator/pyconsole.py (revision 7673ecd9d5adcefdfa1fc6a6d1ff0649f8e63bc8)
+++ src/sas/sasgui/perspectives/calculator/pyconsole.py (revision f1cbae76f663f0b5d581265b20a168fdcaca6f90)
@@ -9,4 +9,6 @@
import wx
from wx.lib.dialogs import ScrolledMessageDialog
+from wx.lib import layoutf
+
import wx.py.editor as editor
@@ -63,5 +65,5 @@
title, icon = "Info", wx.ICON_INFORMATION
text = "\n".join(parts)
- dlg = ScrolledMessageDialog(parent, text, title, size=((550, 250)))
+ dlg = ResizableScrolledMessageDialog(parent, text, title, size=((550, 250)))
fnt = wx.Font(10, wx.TELETYPE, wx.NORMAL, wx.NORMAL)
dlg.GetChildren()[0].SetFont(fnt)
@@ -70,4 +72,30 @@
dlg.Destroy()
return errmsg is None
+
+class ResizableScrolledMessageDialog(wx.Dialog):
+ """
+ Custom version of wx ScrolledMessageDialog, allowing border resize
+ """
+ def __init__(self, parent, msg, caption,
+ pos=wx.DefaultPosition, size=(500,300),
+ style=wx.DEFAULT_DIALOG_STYLE | wx.RESIZE_BORDER ):
+ # Notice, that style can be overrriden in the caller.
+ wx.Dialog.__init__(self, parent, -1, caption, pos, size, style)
+ x, y = pos
+ if x == -1 and y == -1:
+ self.CenterOnScreen(wx.BOTH)
+
+ text = wx.TextCtrl(self, -1, msg, style=wx.TE_MULTILINE | wx.TE_READONLY)
+ ok = wx.Button(self, wx.ID_OK, "OK")
+
+ # Mysterious constraint layouts from
+ # https://www.wxpython.org/docs/api/wx.lib.layoutf.Layoutf-class.html
+ lc = layoutf.Layoutf('t=t5#1;b=t5#2;l=l5#1;r=r5#1', (self,ok))
+ text.SetConstraints(lc)
+ lc = layoutf.Layoutf('b=b5#1;x%w50#1;w!80;h!25', (self,))
+ ok.SetConstraints(lc)
+
+ self.SetAutoLayout(1)
+ self.Layout()
class PyConsole(editor.EditorNotebookFrame):
Index: src/sas/sasgui/perspectives/corfunc/media/corfunc_help.rst
===================================================================
--- src/sas/sasgui/perspectives/corfunc/media/corfunc_help.rst (revision f56770ef50e9e3e1561054983f01b7b9ab68dab2)
+++ src/sas/sasgui/perspectives/corfunc/media/corfunc_help.rst (revision da456fba6ab06ddec7ae847f352aff18d1d855d1)
@@ -1,3 +1,5 @@
.. corfunc_help.rst
+
+.. _Correlation_Function_Analysis:
Correlation Function Analysis
Index: src/sas/sasgui/perspectives/file_converter/media/file_converter_help.rst
===================================================================
--- src/sas/sasgui/perspectives/file_converter/media/file_converter_help.rst (revision 97e90b79c97359b5c5f64056127cb3772410daf3)
+++ src/sas/sasgui/perspectives/file_converter/media/file_converter_help.rst (revision da456fba6ab06ddec7ae847f352aff18d1d855d1)
@@ -1,3 +1,5 @@
.. file_converter_help.rst
+
+.. _File_Converter_Tool:
File Converter Tool
Index: src/sas/sasgui/perspectives/fitting/media/plugin.rst
===================================================================
--- src/sas/sasgui/perspectives/fitting/media/plugin.rst (revision cbbb6a465b6cb84cd0c143df039db2c3cb53adbe)
+++ src/sas/sasgui/perspectives/fitting/media/plugin.rst (revision b2a38146949e24aa2e43a9cfc60a529e922707fc)
@@ -3,4 +3,6 @@
Writing a Plugin Model
======================
+
+.. note:: If some code blocks are not readable, expand the documentation window
Overview