Changeset 07646b6 in sasmodels for doc

Timestamp:

Oct 25, 2018 3:43:01 PM (6 years ago)

Author:

Paul Kienzle <pkienzle@…>

Branches:

master, core_shell_microgels, magnetic_model, ticket-1257-vesicle-product, ticket_1156, ticket_1265_superball, ticket_822_more_unit_tests

Children:

149eb53

Parents:

31fc4ad (diff), d5ce7fa (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

git-author:

Paul Kienzle <pkienzle@…> (10/25/18 14:41:48)

git-committer:

Paul Kienzle <pkienzle@…> (10/25/18 15:43:01)

Message:

Merge branch 'cuda-test' into beta_approx

Location:

doc/guide

Files:

• gpu_setup.rst (modified) (4 diffs)
• magnetism/magnetism.rst (modified) (1 diff)
• plugin.rst (modified) (7 diffs)

doc/guide/gpu_setup.rst

@@ -94 +94 @@
 Device Selection
 ================
+**OpenCL drivers**
+
 If you have multiple GPU devices you can tell the program which device to use.
 By default, the program looks for one GPU and one CPU device from available
@@ -104 +106 @@
 was used to run the model.
 
-**If you don't want to use OpenCL, you can set** *SAS_OPENCL=None*
-**in your environment settings, and it will only use normal programs.**
-
-If you want to use one of the other devices, you can run the following
+If you want to use a specific driver and devices, you can run the following
 from the python console::
 
@@ -115 +114 @@
 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*.
+Use that value as the value of *SAS_OPENCL=driver:device*.
+
+To use the default OpenCL device (rather than CUDA or None),
+set *SAS_OPENCL=opencl*.
+
+In batch queues, you may need to set *XDG_CACHE_HOME=~/.cache* 
+(Linux only) to a different directory, depending on how the filesystem 
+is configured.  You should also set *SAS_DLL_PATH* for CPU-only modules.
+
+    -DSAS_MODELPATH=path sets directory containing custom models
+    -DSAS_OPENCL=vendor:device|cuda:device|none sets the target GPU device
+    -DXDG_CACHE_HOME=~/.cache sets the pyopencl cache root (linux only)
+    -DSAS_COMPILER=tinycc|msvc|mingw|unix sets the DLL compiler
+    -DSAS_OPENMP=1 turns on OpenMP for the DLLs
+    -DSAS_DLL_PATH=path sets the path to the compiled modules
+
+
+**CUDA drivers**
+
+If OpenCL drivers are not available on your system, but NVidia CUDA
+drivers are available, then set *SAS_OPENCL=cuda* or
+*SAS_OPENCL=cuda:n* for a particular device number *n*.  If no device
+number is specified, then the CUDA drivers looks for look for
+*CUDA_DEVICE=n* or a file ~/.cuda-device containing n for the device number.
+
+In batch queues, the SLURM command *sbatch --gres=gpu:1 ...* will set
+*CUDA_VISIBLE_DEVICES=n*, which ought to set the correct device
+number for *SAS_OPENCL=cuda*.  If not, then set
+*CUDA_DEVICE=$CUDA_VISIBLE_DEVICES* within the batch script.  You may
+need to set the CUDA cache directory to a folder accessible across the
+cluster with *PYCUDA_CACHE_DIR* (or *PYCUDA_DISABLE_CACHE* to disable
+caching), and you may need to set environment specific compiler flags
+with *PYCUDA_DEFAULT_NVCC_FLAGS*.  You should also set *SAS_DLL_PATH* 
+for CPU-only modules.
+
+**No GPU support**
+
+If you don't want to use OpenCL or CUDA, you can set *SAS_OPENCL=None*
+in your environment settings, and it will only use normal programs.
+
+In batch queues, you may need to set *SAS_DLL_PATH* to a directory
+accessible on the compute node.
+
 
 Device Testing
@@ -154 +195 @@
 *Document History*
 
-| 2017-09-27 Paul Kienzle
+| 2018-10-15 Paul Kienzle

doc/guide/magnetism/magnetism.rst

@@ -89 +89 @@
 
 ===========   ================================================================
- M0:sld       $D_M M_0$
- mtheta:sld   $\theta_M$
- mphi:sld     $\phi_M$
- up:angle     $\theta_\mathrm{up}$
- up:frac_i    $u_i$ = (spin up)/(spin up + spin down) *before* the sample
- up:frac_f    $u_f$ = (spin up)/(spin up + spin down) *after* the sample
+ sld_M0       $D_M M_0$
+ sld_mtheta   $\theta_M$
+ sld_mphi     $\phi_M$
+ up_frac_i    $u_i$ = (spin up)/(spin up + spin down) *before* the sample
+ up_frac_f    $u_f$ = (spin up)/(spin up + spin down) *after* the sample
+ up_angle     $\theta_\mathrm{up}$
 ===========   ================================================================
 
 .. note::
-    The values of the 'up:frac_i' and 'up:frac_f' must be in the range 0 to 1.
+    The values of the 'up_frac_i' and 'up_frac_f' must be in the range 0 to 1.
 
 *Document History*

doc/guide/plugin.rst

@@ -291 +291 @@
 
 **Note: The order of the parameters in the definition will be the order of the
-parameters in the user interface and the order of the parameters in Iq(),
-Iqac(), Iqabc() and form_volume(). And** *scale* **and** *background*
-**parameters are implicit to all models, so they do not need to be included
-in the parameter table.**
+parameters in the user interface and the order of the parameters in Fq(), Iq(),
+Iqac(), Iqabc(), form_volume() and shell_volume().
+And** *scale* **and** *background* **parameters are implicit to all models,
+so they do not need to be included in the parameter table.**
 
 - **"name"** is the name of the parameter shown on the FitPage.
@@ -363 +363 @@
     scattered intensity.
 
-  - "volume" parameters are passed to Iq(), Iqac(), Iqabc() and form_volume(),
-    and have polydispersity loops generated automatically.
+  - "volume" parameters are passed to Fq(), Iq(), Iqac(), Iqabc(), form_volume()
+    and shell_volume(), and have polydispersity loops generated automatically.
 
   - "orientation" parameters are not passed, but instead are combined with
@@ -428 +428 @@
         def random():
         ...
-        
-This function provides a model-specific random parameter set which shows model 
-features in the USANS to SANS range.  For example, core-shell sphere sets the 
-outer radius of the sphere logarithmically in `[20, 20,000]`, which sets the Q 
-value for the transition from flat to falling.  It then uses a beta distribution 
-to set the percentage of the shape which is shell, giving a preference for very 
-thin or very thick shells (but never 0% or 100%).  Using `-sets=10` in sascomp 
-should show a reasonable variety of curves over the default sascomp q range.  
-The parameter set is returned as a dictionary of `{parameter: value, ...}`.  
-Any model parameters not included in the dictionary will default according to 
+
+This function provides a model-specific random parameter set which shows model
+features in the USANS to SANS range.  For example, core-shell sphere sets the
+outer radius of the sphere logarithmically in `[20, 20,000]`, which sets the Q
+value for the transition from flat to falling.  It then uses a beta distribution
+to set the percentage of the shape which is shell, giving a preference for very
+thin or very thick shells (but never 0% or 100%).  Using `-sets=10` in sascomp
+should show a reasonable variety of curves over the default sascomp q range.
+The parameter set is returned as a dictionary of `{parameter: value, ...}`.
+Any model parameters not included in the dictionary will default according to
 the code in the `_randomize_one()` function from sasmodels/compare.py.
 
@@ -492 +492 @@
 used.
 
+Hollow shapes, where the volume fraction of particle corresponds to the
+material in the shell rather than the volume enclosed by the shape, must
+also define a *shell_volume(par1, par2, ...)* function.  The parameters
+are the same as for *form_volume*.  The *I(q)* calculation should use
+*shell_volume* squared as its scale factor for the volume normalization.
+The structure factor calculation needs *form_volume* in order to properly
+scale the volume fraction parameter, so both functions are required for
+hollow shapes.
+
+Note: Pure python models do not yet support direct computation of the
+average of $F(q)$ and $F^2(q)$.
+
 Embedded C Models
 .................
@@ -503 +515 @@
 This expands into the equivalent C code::
 
-    #include <math.h>
     double Iq(double q, double par1, double par2, ...);
     double Iq(double q, double par1, double par2, ...)
@@ -512 +523 @@
 *form_volume* defines the volume of the shape. As in python models, it
 includes only the volume parameters.
+
+*form_volume* defines the volume of the shell for hollow shapes. As in
+python models, it includes only the volume parameters.
 
 **source=['fn.c', ...]** includes the listed C source files in the
@@ -548 +562 @@
 The INVALID define can go into *Iq*, or *c_code*, or an external C file
 listed in *source*.
+
+Structure Factors
+.................
+
+Structure factor calculations may need the underlying $<F(q)>$ and $<F^2(q)>$
+rather than $I(q)$.  This is used to compute $\beta = <F(q)>^2/<F^2(q)>$ in
+the decoupling approximation to the structure factor.
+
+Instead of defining the *Iq* function, models can define *Fq* as
+something like::
+
+    double Fq(double q, double *F1, double *F2, double par1, double par2, ...);
+    double Fq(double q, double *F1, double *F2, double par1, double par2, ...)
+    {
+        // Polar integration loop over all orientations.
+        ...
+        *F1 = 1e-2 * total_F1 * contrast * volume;
+        *F2 = 1e-4 * total_F2 * square(contrast * volume);
+        return I(q, par1, par2, ...);
+    }
+
+If the volume fraction scale factor is built into the model (as occurs for
+the vesicle model, for example), then scale *F1* by $\surd V_f$ so that
+$\beta$ is computed correctly.
+
+Structure factor calculations are not yet supported for oriented shapes.
+
+Note: only available as a separate C file listed in *source*, or within
+a *c_code* block within the python model definition file.
 
 Oriented Shapes