GenericScatteringCalculator.py @ 7a1481f

ESS_GUIESS_GUI_opencl

Last change on this file since 7a1481f was 33c0561, checked in by Piotr Rozyczko <piotr.rozyczko@…>, 6 years ago
Replace Apply button menu driven functionality with additional button. Removed Cancel. Removed the window system context help button from all affected widgets. SASVIEW-1239
Property mode set to `100644`
File size: 34.3 KB

Rev	Line
[dc5ef15]	1	import sys
	2	import os
	3	import numpy
	4	import logging
	5	import time
	6
[4992ff2]	7	from PyQt5 import QtCore
	8	from PyQt5 import QtGui
	9	from PyQt5 import QtWidgets
	10
[dc5ef15]	11	from twisted.internet import threads
	12
	13	import sas.qtgui.Utilities.GuiUtils as GuiUtils
	14	from sas.qtgui.Utilities.GenericReader import GenReader
	15	from sas.sascalc.dataloader.data_info import Detector
	16	from sas.sascalc.dataloader.data_info import Source
	17	from sas.sascalc.calculator import sas_gen
	18	from sas.qtgui.Plotting.PlotterBase import PlotterBase
	19	from sas.qtgui.Plotting.Plotter2D import Plotter2D
	20	from sas.qtgui.Plotting.Plotter import Plotter
[fef38e8]	21
[dc5ef15]	22	from sas.qtgui.Plotting.PlotterData import Data1D
	23	from sas.qtgui.Plotting.PlotterData import Data2D
	24
	25	# Local UI
[b3e8629]	26	from .UI.GenericScatteringCalculator import Ui_GenericScatteringCalculator
[dc5ef15]	27
	28	_Q1D_MIN = 0.001
	29
	30
[4992ff2]	31	class GenericScatteringCalculator(QtWidgets.QDialog, Ui_GenericScatteringCalculator):
[dc5ef15]	32
	33	trigger_plot_3d = QtCore.pyqtSignal()
[30e0be0]	34	calculationFinishedSignal = QtCore.pyqtSignal()
[ebf86f1]	35	loadingFinishedSignal = QtCore.pyqtSignal(list)
[dc5ef15]	36
	37	def __init__(self, parent=None):
	38	super(GenericScatteringCalculator, self).__init__()
	39	self.setupUi(self)
[33c0561]	40	# disable the context help icon
	41	self.setWindowFlags(self.windowFlags() & ~QtCore.Qt.WindowContextHelpButtonHint)
	42
[dc5ef15]	43	self.manager = parent
	44	self.communicator = self.manager.communicator()
	45	self.model = sas_gen.GenSAS()
	46	self.omf_reader = sas_gen.OMFReader()
	47	self.sld_reader = sas_gen.SLDReader()
	48	self.pdb_reader = sas_gen.PDBReader()
	49	self.reader = None
	50	self.sld_data = None
	51
	52	self.parameters = []
	53	self.data = None
	54	self.datafile = None
	55	self.file_name = ''
	56	self.ext = None
	57	self.default_shape = str(self.cbShape.currentText())
	58	self.is_avg = False
	59	self.data_to_plot = None
[4d1eff2]	60	self.graph_num = 1 # index for name of graph
[dc5ef15]	61
	62	# combox box
	63	self.cbOptionsCalc.setVisible(False)
	64
	65	# push buttons
	66	self.cmdClose.clicked.connect(self.accept)
	67	self.cmdHelp.clicked.connect(self.onHelp)
	68
	69	self.cmdLoad.clicked.connect(self.loadFile)
	70	self.cmdCompute.clicked.connect(self.onCompute)
	71	self.cmdReset.clicked.connect(self.onReset)
	72	self.cmdSave.clicked.connect(self.onSaveFile)
	73
	74	self.cmdDraw.clicked.connect(lambda: self.plot3d(has_arrow=True))
	75	self.cmdDrawpoints.clicked.connect(lambda: self.plot3d(has_arrow=False))
	76
	77	# validators
	78	# scale, volume and background must be positive
	79	validat_regex_pos = QtCore.QRegExp('^[+]?([.]\d+\|\d+([.]\d+)?)$')
	80	self.txtScale.setValidator(QtGui.QRegExpValidator(validat_regex_pos,
	81	self.txtScale))
	82	self.txtBackground.setValidator(QtGui.QRegExpValidator(
	83	validat_regex_pos, self.txtBackground))
	84	self.txtTotalVolume.setValidator(QtGui.QRegExpValidator(
	85	validat_regex_pos, self.txtTotalVolume))
	86
	87	# fraction of spin up between 0 and 1
	88	validat_regexbetween0_1 = QtCore.QRegExp('^(0(\.\d)\|1(\.0+)?)$')
	89	self.txtUpFracIn.setValidator(
	90	QtGui.QRegExpValidator(validat_regexbetween0_1, self.txtUpFracIn))
	91	self.txtUpFracOut.setValidator(
	92	QtGui.QRegExpValidator(validat_regexbetween0_1, self.txtUpFracOut))
	93
	94	# 0 < Qmax <= 1000
	95	validat_regex_q = QtCore.QRegExp('^1000$\|^[+]?(\d{1,3}([.]\d+)?)$')
	96	self.txtQxMax.setValidator(QtGui.QRegExpValidator(validat_regex_q,
	97	self.txtQxMax))
	98	self.txtQxMax.textChanged.connect(self.check_value)
	99
	100	# 2 <= Qbin <= 1000
	101	self.txtNoQBins.setValidator(QtGui.QRegExpValidator(validat_regex_q,
	102	self.txtNoQBins))
	103	self.txtNoQBins.textChanged.connect(self.check_value)
	104
	105	# plots - 3D in real space
[4d1eff2]	106	self.trigger_plot_3d.connect(lambda: self.plot3d(has_arrow=False))
[dc5ef15]	107
[30e0be0]	108	# plots - 3D in real space
	109	self.calculationFinishedSignal.connect(self.plot_1_2d)
	110
[ebf86f1]	111	# notify main thread about file load complete
	112	self.loadingFinishedSignal.connect(self.complete_loading)
	113
[dc5ef15]	114	# TODO the option Ellipsoid has not been implemented
	115	self.cbShape.currentIndexChanged.connect(self.selectedshapechange)
	116
[457d961]	117	# New font to display angstrom symbol
	118	new_font = 'font-family: -apple-system, "Helvetica Neue", "Ubuntu";'
	119	self.lblUnitSolventSLD.setStyleSheet(new_font)
	120	self.lblUnitVolume.setStyleSheet(new_font)
	121	self.lbl5.setStyleSheet(new_font)
	122	self.lblUnitMx.setStyleSheet(new_font)
	123	self.lblUnitMy.setStyleSheet(new_font)
	124	self.lblUnitMz.setStyleSheet(new_font)
	125	self.lblUnitNucl.setStyleSheet(new_font)
	126	self.lblUnitx.setStyleSheet(new_font)
	127	self.lblUnity.setStyleSheet(new_font)
	128	self.lblUnitz.setStyleSheet(new_font)
	129
[dc5ef15]	130	def selectedshapechange(self):
	131	"""
	132	TODO Temporary solution to display information about option 'Ellipsoid'
	133	"""
[b3e8629]	134	print("The option Ellipsoid has not been implemented yet.")
[dc5ef15]	135	self.communicator.statusBarUpdateSignal.emit(
	136	"The option Ellipsoid has not been implemented yet.")
	137
	138	def loadFile(self):
	139	"""
	140	Open menu to choose the datafile to load
	141	Only extensions .SLD, .PDB, .OMF, .sld, .pdb, .omf
	142	"""
	143	try:
[4992ff2]	144	self.datafile = QtWidgets.QFileDialog.getOpenFileName(
[dc5ef15]	145	self, "Choose a file", "", "All Gen files (.OMF .omf) ;;"
	146	"SLD files (.SLD .sld);;PDB files (.pdb .PDB);; "
	147	"OMF files (.OMF .omf);; "
[fbfc488]	148	"All files (.)")[0]
[dc5ef15]	149	if self.datafile:
	150	self.default_shape = str(self.cbShape.currentText())
	151	self.file_name = os.path.basename(str(self.datafile))
	152	self.ext = os.path.splitext(str(self.datafile))[1]
	153	if self.ext in self.omf_reader.ext:
	154	loader = self.omf_reader
	155	elif self.ext in self.sld_reader.ext:
	156	loader = self.sld_reader
	157	elif self.ext in self.pdb_reader.ext:
	158	loader = self.pdb_reader
	159	else:
	160	loader = None
	161	# disable some entries depending on type of loaded file
	162	# (according to documentation)
	163	if self.ext.lower() in ['.sld', '.omf', '.pdb']:
	164	self.txtUpFracIn.setEnabled(False)
	165	self.txtUpFracOut.setEnabled(False)
	166	self.txtUpTheta.setEnabled(False)
	167
	168	if self.reader is not None and self.reader.isrunning():
	169	self.reader.stop()
	170	self.cmdLoad.setEnabled(False)
	171	self.cmdLoad.setText('Loading...')
	172	self.communicator.statusBarUpdateSignal.emit(
	173	"Loading File {}".format(os.path.basename(
	174	str(self.datafile))))
	175	self.reader = GenReader(path=str(self.datafile), loader=loader,
[ebf86f1]	176	completefn=self.complete_loading_ex,
[dc5ef15]	177	updatefn=self.load_update)
	178	self.reader.queue()
	179	except (RuntimeError, IOError):
[b3e8629]	180	log_msg = "Generic SAS Calculator: %s" % sys.exc_info()[1]
[dc5ef15]	181	logging.info(log_msg)
	182	raise
	183	return
	184
	185	def load_update(self):
	186	""" Legacy function used in GenRead """
	187	if self.reader.isrunning():
	188	status_type = "progress"
	189	else:
	190	status_type = "stop"
	191	logging.info(status_type)
	192
[ebf86f1]	193	def complete_loading_ex(self, data=None):
	194	"""
	195	Send the finish message from calculate threads to main thread
	196	"""
	197	self.loadingFinishedSignal.emit(data)
	198
[dc5ef15]	199	def complete_loading(self, data=None):
	200	""" Function used in GenRead"""
[ebf86f1]	201	assert isinstance(data, list)
	202	assert len(data)==1
	203	data = data[0]
[dc5ef15]	204	self.cbShape.setEnabled(False)
	205	try:
	206	is_pdbdata = False
	207	self.txtData.setText(os.path.basename(str(self.datafile)))
	208	self.is_avg = False
	209	if self.ext in self.omf_reader.ext:
	210	gen = sas_gen.OMF2SLD()
	211	gen.set_data(data)
	212	self.sld_data = gen.get_magsld()
	213	self.check_units()
	214	elif self.ext in self.sld_reader.ext:
	215	self.sld_data = data
	216	elif self.ext in self.pdb_reader.ext:
	217	self.sld_data = data
	218	is_pdbdata = True
	219	# Display combobox of orientation only for pdb data
	220	self.cbOptionsCalc.setVisible(is_pdbdata)
	221	self.update_gui()
	222	except IOError:
	223	log_msg = "Loading Error: " \
	224	"This file format is not supported for GenSAS."
	225	logging.info(log_msg)
	226	raise
	227	except ValueError:
	228	log_msg = "Could not find any data"
	229	logging.info(log_msg)
	230	raise
	231	logging.info("Load Complete")
	232	self.cmdLoad.setEnabled(True)
	233	self.cmdLoad.setText('Load')
	234	self.trigger_plot_3d.emit()
	235
	236	def check_units(self):
	237	"""
	238	Check if the units from the OMF file correspond to the default ones
	239	displayed on the interface.
	240	If not, modify the GUI with the correct unit
	241	"""
	242	# TODO: adopt the convention of font and symbol for the updated values
	243	if sas_gen.OMFData().valueunit != 'A^(-2)':
	244	value_unit = sas_gen.OMFData().valueunit
	245	self.lbl_unitMx.setText(value_unit)
	246	self.lbl_unitMy.setText(value_unit)
	247	self.lbl_unitMz.setText(value_unit)
	248	self.lbl_unitNucl.setText(value_unit)
	249	if sas_gen.OMFData().meshunit != 'A':
	250	mesh_unit = sas_gen.OMFData().meshunit
	251	self.lbl_unitx.setText(mesh_unit)
	252	self.lbl_unity.setText(mesh_unit)
	253	self.lbl_unitz.setText(mesh_unit)
	254	self.lbl_unitVolume.setText(mesh_unit+"^3")
	255
	256	def check_value(self):
	257	"""Check range of text edits for QMax and Number of Qbins """
	258	text_edit = self.sender()
[7fb471d]	259	text_edit.setStyleSheet('background-color: rgb(255, 255, 255);')
[dc5ef15]	260	if text_edit.text():
	261	value = float(str(text_edit.text()))
	262	if text_edit == self.txtQxMax:
	263	if value <= 0 or value > 1000:
[7fb471d]	264	text_edit.setStyleSheet('background-color: rgb(255, 182, 193);')
[dc5ef15]	265	else:
[7fb471d]	266	text_edit.setStyleSheet('background-color: rgb(255, 255, 255);')
[dc5ef15]	267	elif text_edit == self.txtNoQBins:
	268	if value < 2 or value > 1000:
[7fb471d]	269	self.txtNoQBins.setStyleSheet('background-color: rgb(255, 182, 193);')
[dc5ef15]	270	else:
[7fb471d]	271	self.txtNoQBins.setStyleSheet('background-color: rgb(255, 255, 255);')
[dc5ef15]	272
	273	def update_gui(self):
	274	""" Update the interface with values from loaded data """
	275	self.model.set_is_avg(self.is_avg)
	276	self.model.set_sld_data(self.sld_data)
	277	self.model.params['total_volume'] = len(self.sld_data.sld_n)*self.sld_data.vol_pix[0]
	278
	279	# add condition for activation of save button
	280	self.cmdSave.setEnabled(True)
	281
	282	# activation of 3D plots' buttons (with and without arrows)
	283	self.cmdDraw.setEnabled(self.sld_data is not None)
	284	self.cmdDrawpoints.setEnabled(self.sld_data is not None)
	285
	286	self.txtScale.setText(str(self.model.params['scale']))
	287	self.txtBackground.setText(str(self.model.params['background']))
	288	self.txtSolventSLD.setText(str(self.model.params['solvent_SLD']))
	289
	290	# Volume to write to interface: npts x volume of first pixel
	291	self.txtTotalVolume.setText(str(len(self.sld_data.sld_n)*self.sld_data.vol_pix[0]))
	292
	293	self.txtUpFracIn.setText(str(self.model.params['Up_frac_in']))
	294	self.txtUpFracOut.setText(str(self.model.params['Up_frac_out']))
	295	self.txtUpTheta.setText(str(self.model.params['Up_theta']))
	296
	297	self.txtNoPixels.setText(str(len(self.sld_data.sld_n)))
	298	self.txtNoPixels.setEnabled(False)
	299
	300	list_parameters = ['sld_mx', 'sld_my', 'sld_mz', 'sld_n', 'xnodes',
	301	'ynodes', 'znodes', 'xstepsize', 'ystepsize',
	302	'zstepsize']
	303	list_gui_button = [self.txtMx, self.txtMy, self.txtMz, self.txtNucl,
	304	self.txtXnodes, self.txtYnodes, self.txtZnodes,
	305	self.txtXstepsize, self.txtYstepsize,
	306	self.txtZstepsize]
	307
	308	# Fill right hand side of GUI
	309	for indx, item in enumerate(list_parameters):
	310	if getattr(self.sld_data, item) is None:
	311	list_gui_button[indx].setText('NaN')
	312	else:
	313	value = getattr(self.sld_data, item)
	314	if isinstance(value, numpy.ndarray):
	315	item_for_gui = str(GuiUtils.formatNumber(numpy.average(value), True))
	316	else:
	317	item_for_gui = str(GuiUtils.formatNumber(value, True))
	318	list_gui_button[indx].setText(item_for_gui)
	319
	320	# Enable / disable editing of right hand side of GUI
	321	for indx, item in enumerate(list_parameters):
	322	if indx < 4:
	323	# this condition only applies to Mx,y,z and Nucl
	324	value = getattr(self.sld_data, item)
	325	enable = self.sld_data.pix_type == 'pixel' \
	326	and numpy.min(value) == numpy.max(value)
	327	else:
	328	enable = not self.sld_data.is_data
	329	list_gui_button[indx].setEnabled(enable)
	330
	331	def write_new_values_from_gui(self):
	332	"""
	333	update parameters using modified inputs from GUI
	334	used before computing
	335	"""
	336	if self.txtScale.isModified():
	337	self.model.params['scale'] = float(self.txtScale.text())
	338
	339	if self.txtBackground.isModified():
	340	self.model.params['background'] = float(self.txtBackground.text())
	341
	342	if self.txtSolventSLD.isModified():
	343	self.model.params['solvent_SLD'] = float(self.txtSolventSLD.text())
	344
	345	# Different condition for total volume to get correct volume after
	346	# applying set_sld_data in compute
	347	if self.txtTotalVolume.isModified() \
	348	or self.model.params['total_volume'] != float(self.txtTotalVolume.text()):
	349	self.model.params['total_volume'] = float(self.txtTotalVolume.text())
	350
	351	if self.txtUpFracIn.isModified():
	352	self.model.params['Up_frac_in'] = float(self.txtUpFracIn.text())
	353
	354	if self.txtUpFracOut.isModified():
	355	self.model.params['Up_frac_out'] = float(self.txtUpFracOut.text())
	356
	357	if self.txtUpTheta.isModified():
	358	self.model.params['Up_theta'] = float(self.txtUpTheta.text())
	359
	360	if self.txtMx.isModified():
	361	self.sld_data.sld_mx = float(self.txtMx.text())*\
	362	numpy.ones(len(self.sld_data.sld_mx))
	363
	364	if self.txtMy.isModified():
	365	self.sld_data.sld_my = float(self.txtMy.text())*\
	366	numpy.ones(len(self.sld_data.sld_my))
	367
	368	if self.txtMz.isModified():
	369	self.sld_data.sld_mz = float(self.txtMz.text())*\
	370	numpy.ones(len(self.sld_data.sld_mz))
	371
	372	if self.txtNucl.isModified():
	373	self.sld_data.sld_n = float(self.txtNucl.text())*\
	374	numpy.ones(len(self.sld_data.sld_n))
	375
	376	if self.txtXnodes.isModified():
	377	self.sld_data.xnodes = int(self.txtXnodes.text())
	378
	379	if self.txtYnodes.isModified():
	380	self.sld_data.ynodes = int(self.txtYnodes.text())
	381
	382	if self.txtZnodes.isModified():
	383	self.sld_data.znodes = int(self.txtZnodes.text())
	384
	385	if self.txtXstepsize.isModified():
	386	self.sld_data.xstepsize = float(self.txtXstepsize.text())
	387
	388	if self.txtYstepsize.isModified():
	389	self.sld_data.ystepsize = float(self.txtYstepsize.text())
	390
	391	if self.txtZstepsize.isModified():
	392	self.sld_data.zstepsize = float(self.txtZstepsize.text())
	393
	394	if self.cbOptionsCalc.isVisible():
	395	self.is_avg = (self.cbOptionsCalc.currentIndex() == 1)
	396
	397	def onHelp(self):
	398	"""
	399	Bring up the Generic Scattering calculator Documentation whenever
	400	the HELP button is clicked.
	401	Calls Documentation Window with the path of the location within the
	402	documentation tree (after /doc/ ....".
	403	"""
[aed0532]	404	location = "/user/qtgui/Calculators/sas_calculator_help.html"
[e90988c]	405	self.manager.showHelp(location)
[dc5ef15]	406
	407	def onReset(self):
	408	""" Reset the inputs of textEdit to default values """
	409	try:
	410	# reset values in textedits
	411	self.txtUpFracIn.setText("1.0")
	412	self.txtUpFracOut.setText("1.0")
	413	self.txtUpTheta.setText("0.0")
	414	self.txtBackground.setText("0.0")
	415	self.txtScale.setText("1.0")
	416	self.txtSolventSLD.setText("0.0")
	417	self.txtTotalVolume.setText("216000.0")
	418	self.txtNoQBins.setText("50")
	419	self.txtQxMax.setText("0.3")
	420	self.txtNoPixels.setText("1000")
	421	self.txtMx.setText("0")
	422	self.txtMy.setText("0")
	423	self.txtMz.setText("0")
	424	self.txtNucl.setText("6.97e-06")
	425	self.txtXnodes.setText("10")
	426	self.txtYnodes.setText("10")
	427	self.txtZnodes.setText("10")
	428	self.txtXstepsize.setText("6")
	429	self.txtYstepsize.setText("6")
	430	self.txtZstepsize.setText("6")
	431	# reset Load button and textedit
	432	self.txtData.setText('Default SLD Profile')
	433	self.cmdLoad.setEnabled(True)
	434	self.cmdLoad.setText('Load')
	435	# reset option for calculation
	436	self.cbOptionsCalc.setCurrentIndex(0)
	437	self.cbOptionsCalc.setVisible(False)
	438	# reset shape button
	439	self.cbShape.setCurrentIndex(0)
	440	self.cbShape.setEnabled(True)
	441	# reset compute button
	442	self.cmdCompute.setText('Compute')
	443	self.cmdCompute.setEnabled(True)
	444	# TODO reload default data set
	445	self._create_default_sld_data()
	446
	447	finally:
	448	pass
	449
	450	def _create_default_2d_data(self):
	451	"""
	452	Copied from previous version
	453	Create 2D data by default
	454	:warning: This data is never plotted.
	455	"""
	456	self.qmax_x = float(self.txtQxMax.text())
	457	self.npts_x = int(self.txtNoQBins.text())
	458	self.data = Data2D()
	459	self.data.is_data = False
	460	# # Default values
	461	self.data.detector.append(Detector())
	462	index = len(self.data.detector) - 1
	463	self.data.detector[index].distance = 8000 # mm
	464	self.data.source.wavelength = 6 # A
	465	self.data.detector[index].pixel_size.x = 5 # mm
	466	self.data.detector[index].pixel_size.y = 5 # mm
	467	self.data.detector[index].beam_center.x = self.qmax_x
	468	self.data.detector[index].beam_center.y = self.qmax_x
	469	xmax = self.qmax_x
	470	xmin = -xmax
	471	ymax = self.qmax_x
	472	ymin = -ymax
	473	qstep = self.npts_x
	474
	475	x = numpy.linspace(start=xmin, stop=xmax, num=qstep, endpoint=True)
	476	y = numpy.linspace(start=ymin, stop=ymax, num=qstep, endpoint=True)
	477	# use data info instead
	478	new_x = numpy.tile(x, (len(y), 1))
	479	new_y = numpy.tile(y, (len(x), 1))
	480	new_y = new_y.swapaxes(0, 1)
	481	# all data require now in 1d array
	482	qx_data = new_x.flatten()
	483	qy_data = new_y.flatten()
	484	q_data = numpy.sqrt(qx_data * qx_data + qy_data * qy_data)
	485	# set all True (standing for unmasked) as default
	486	mask = numpy.ones(len(qx_data), dtype=bool)
	487	self.data.source = Source()
	488	self.data.data = numpy.ones(len(mask))
	489	self.data.err_data = numpy.ones(len(mask))
	490	self.data.qx_data = qx_data
	491	self.data.qy_data = qy_data
	492	self.data.q_data = q_data
	493	self.data.mask = mask
	494	# store x and y bin centers in q space
	495	self.data.x_bins = x
	496	self.data.y_bins = y
	497	# max and min taking account of the bin sizes
	498	self.data.xmin = xmin
	499	self.data.xmax = xmax
	500	self.data.ymin = ymin
	501	self.data.ymax = ymax
	502
	503	def _create_default_sld_data(self):
	504	"""
	505	Copied from previous version
	506	Making default sld-data
	507	"""
	508	sld_n_default = 6.97e-06 # what is this number??
	509	omfdata = sas_gen.OMFData()
	510	omf2sld = sas_gen.OMF2SLD()
	511	omf2sld.set_data(omfdata, self.default_shape)
	512	self.sld_data = omf2sld.output
	513	self.sld_data.is_data = False
	514	self.sld_data.filename = "Default SLD Profile"
	515	self.sld_data.set_sldn(sld_n_default)
	516
	517	def _create_default_1d_data(self):
	518	"""
	519	Copied from previous version
	520	Create 1D data by default
	521	:warning: This data is never plotted.
	522	residuals.x = data_copy.x[index]
	523	residuals.dy = numpy.ones(len(residuals.y))
	524	residuals.dx = None
	525	residuals.dxl = None
	526	residuals.dxw = None
	527	"""
	528	self.qmax_x = float(self.txtQxMax.text())
	529	self.npts_x = int(self.txtNoQBins.text())
	530	# Default values
	531	xmax = self.qmax_x
	532	xmin = self.qmax_x * _Q1D_MIN
	533	qstep = self.npts_x
	534	x = numpy.linspace(start=xmin, stop=xmax, num=qstep, endpoint=True)
	535	# store x and y bin centers in q space
	536	y = numpy.ones(len(x))
	537	dy = numpy.zeros(len(x))
	538	dx = numpy.zeros(len(x))
	539	self.data = Data1D(x=x, y=y)
	540	self.data.dx = dx
	541	self.data.dy = dy
	542
	543	def onCompute(self):
	544	"""
	545	Copied from previous version
	546	Execute the computation of I(qx, qy)
	547	"""
	548	# Set default data when nothing loaded yet
	549	if self.sld_data is None:
	550	self._create_default_sld_data()
	551	try:
	552	self.model.set_sld_data(self.sld_data)
	553	self.write_new_values_from_gui()
	554	if self.is_avg or self.is_avg is None:
	555	self._create_default_1d_data()
	556	i_out = numpy.zeros(len(self.data.y))
	557	inputs = [self.data.x, [], i_out]
	558	else:
	559	self._create_default_2d_data()
	560	i_out = numpy.zeros(len(self.data.data))
	561	inputs = [self.data.qx_data, self.data.qy_data, i_out]
	562	logging.info("Computation is in progress...")
	563	self.cmdCompute.setText('Wait...')
	564	self.cmdCompute.setEnabled(False)
	565	d = threads.deferToThread(self.complete, inputs, self._update)
	566	# Add deferred callback for call return
[30e0be0]	567	#d.addCallback(self.plot_1_2d)
	568	d.addCallback(self.calculateComplete)
[7fb471d]	569	d.addErrback(self.calculateFailed)
[dc5ef15]	570	except:
[b3e8629]	571	log_msg = "{}. stop".format(sys.exc_info()[1])
[dc5ef15]	572	logging.info(log_msg)
	573	return
	574
	575	def _update(self, value):
	576	"""
	577	Copied from previous version
	578	"""
	579	pass
	580
[7fb471d]	581	def calculateFailed(self, reason):
	582	"""
	583	"""
	584	print("Calculate Failed with:\n", reason)
	585	pass
	586
[30e0be0]	587	def calculateComplete(self, d):
	588	"""
	589	Notify the main thread
	590	"""
	591	self.calculationFinishedSignal.emit()
	592
[dc5ef15]	593	def complete(self, input, update=None):
	594	"""
	595	Gen compute complete function
	596	:Param input: input list [qx_data, qy_data, i_out]
	597	"""
	598	out = numpy.empty(0)
	599	for ind in range(len(input[0])):
	600	if self.is_avg:
	601	if ind % 1 == 0 and update is not None:
	602	# update()
	603	percentage = int(100.0 * float(ind) / len(input[0]))
	604	update(percentage)
	605	time.sleep(0.001) # 0.1
	606	inputi = [input[0][ind:ind + 1], [], input[2][ind:ind + 1]]
	607	outi = self.model.run(inputi)
	608	out = numpy.append(out, outi)
	609	else:
	610	if ind % 50 == 0 and update is not None:
	611	percentage = int(100.0 * float(ind) / len(input[0]))
	612	update(percentage)
	613	time.sleep(0.001)
	614	inputi = [input[0][ind:ind + 1], input[1][ind:ind + 1],
	615	input[2][ind:ind + 1]]
	616	outi = self.model.runXY(inputi)
	617	out = numpy.append(out, outi)
	618	self.data_to_plot = out
	619	logging.info('Gen computation completed.')
	620	self.cmdCompute.setText('Compute')
	621	self.cmdCompute.setEnabled(True)
	622	return
	623
	624	def onSaveFile(self):
	625	"""Save data as .sld file"""
	626	path = os.path.dirname(str(self.datafile))
	627	default_name = os.path.join(path, 'sld_file')
	628	kwargs = {
	629	'parent': self,
	630	'directory': default_name,
	631	'filter': 'SLD file (*.sld)',
[4992ff2]	632	'options': QtWidgets.QFileDialog.DontUseNativeDialog}
[dc5ef15]	633	# Query user for filename.
[d6b8a1d]	634	filename_tuple = QtWidgets.QFileDialog.getSaveFileName(**kwargs)
[53c771e]	635	filename = filename_tuple[0]
[dc5ef15]	636	if filename:
	637	try:
[d6b8a1d]	638	_, extension = os.path.splitext(filename)
	639	if not extension:
	640	filename = '.'.join((filename, 'sld'))
	641	sas_gen.SLDReader().write(filename, self.sld_data)
[dc5ef15]	642	except:
	643	raise
	644
	645	def plot3d(self, has_arrow=False):
	646	""" Generate 3D plot in real space with or without arrows """
	647	self.write_new_values_from_gui()
	648	graph_title = " Graph {}: {} 3D SLD Profile".format(self.graph_num,
	649	self.file_name)
	650	if has_arrow:
	651	graph_title += ' - Magnetic Vector as Arrow'
	652
	653	plot3D = Plotter3D(self, graph_title)
	654	plot3D.plot(self.sld_data, has_arrow=has_arrow)
	655	plot3D.show()
	656	self.graph_num += 1
	657
[30e0be0]	658	def plot_1_2d(self):
[dc5ef15]	659	""" Generate 1D or 2D plot, called in Compute"""
	660	if self.is_avg or self.is_avg is None:
	661	data = Data1D(x=self.data.x, y=self.data_to_plot)
	662	data.title = "GenSAS {} #{} 1D".format(self.file_name,
	663	int(self.graph_num))
	664	data.xaxis('\\rm{Q_{x}}', '\AA^{-1}')
	665	data.yaxis('\\rm{Intensity}', 'cm^{-1}')
[8c85ac1]	666
[dc5ef15]	667	self.graph_num += 1
	668	else:
	669	numpy.nan_to_num(self.data_to_plot)
	670	data = Data2D(image=self.data_to_plot,
	671	qx_data=self.data.qx_data,
	672	qy_data=self.data.qy_data,
	673	q_data=self.data.q_data,
	674	xmin=self.data.xmin, xmax=self.data.ymax,
	675	ymin=self.data.ymin, ymax=self.data.ymax,
	676	err_image=self.data.err_data)
	677	data.title = "GenSAS {} #{} 2D".format(self.file_name,
	678	int(self.graph_num))
[8c85ac1]	679	zeros = numpy.ones(data.data.size, dtype=bool)
	680	data.mask = zeros
	681
[dc5ef15]	682	self.graph_num += 1
	683	# TODO
[8c85ac1]	684	new_item = GuiUtils.createModelItemWithPlot(data, name=data.title)
	685	self.communicator.updateModelFromPerspectiveSignal.emit(new_item)
	686	self.communicator.forcePlotDisplaySignal.emit([new_item, data])
[dc5ef15]	687
	688	class Plotter3DWidget(PlotterBase):
	689	"""
	690	3D Plot widget for use with a QDialog
	691	"""
	692	def __init__(self, parent=None, manager=None):
	693	super(Plotter3DWidget, self).__init__(parent, manager=manager)
	694
	695	@property
	696	def data(self):
	697	return self._data
	698
	699	@data.setter
	700	def data(self, data=None):
	701	""" data setter """
	702	self._data = data
	703
	704	def plot(self, data=None, has_arrow=False):
	705	"""
	706	Plot 3D self._data
	707	"""
[4d1eff2]	708	if not data:
	709	return
[dc5ef15]	710	self.data = data
[4d1eff2]	711	#assert(self._data)
[dc5ef15]	712	# Prepare and show the plot
	713	self.showPlot(data=self.data, has_arrow=has_arrow)
	714
	715	def showPlot(self, data, has_arrow=False):
	716	"""
	717	Render and show the current data
	718	"""
	719	# If we don't have any data, skip.
	720	if data is None:
	721	return
[fef38e8]	722	# This import takes forever - place it here so the main UI starts faster
	723	from mpl_toolkits.mplot3d import Axes3D
[dc5ef15]	724	color_dic = {'H': 'blue', 'D': 'purple', 'N': 'orange',
	725	'O': 'red', 'C': 'green', 'P': 'cyan', 'Other': 'k'}
	726	marker = ','
	727	m_size = 2
	728
	729	pos_x = data.pos_x
	730	pos_y = data.pos_y
	731	pos_z = data.pos_z
	732	sld_mx = data.sld_mx
	733	sld_my = data.sld_my
	734	sld_mz = data.sld_mz
	735	pix_symbol = data.pix_symbol
	736	sld_tot = numpy.fabs(sld_mx) + numpy.fabs(sld_my) + \
	737	numpy.fabs(sld_mz) + numpy.fabs(data.sld_n)
	738	is_nonzero = sld_tot > 0.0
	739	is_zero = sld_tot == 0.0
	740
	741	if data.pix_type == 'atom':
	742	marker = 'o'
	743	m_size = 3.5
	744
	745	self.figure.clear()
	746	self.figure.subplots_adjust(left=0.1, right=.8, bottom=.1)
	747	ax = Axes3D(self.figure)
	748	ax.set_xlabel('x ($\A{}$)'.format(data.pos_unit))
	749	ax.set_ylabel('z ($\A{}$)'.format(data.pos_unit))
	750	ax.set_zlabel('y ($\A{}$)'.format(data.pos_unit))
	751
	752	# I. Plot null points
	753	if is_zero.any():
	754	im = ax.plot(pos_x[is_zero], pos_z[is_zero], pos_y[is_zero],
	755	marker, c="y", alpha=0.5, markeredgecolor='y',
	756	markersize=m_size)
	757	pos_x = pos_x[is_nonzero]
	758	pos_y = pos_y[is_nonzero]
	759	pos_z = pos_z[is_nonzero]
	760	sld_mx = sld_mx[is_nonzero]
	761	sld_my = sld_my[is_nonzero]
	762	sld_mz = sld_mz[is_nonzero]
	763	pix_symbol = data.pix_symbol[is_nonzero]
	764	# II. Plot selective points in color
	765	other_color = numpy.ones(len(pix_symbol), dtype='bool')
[b3e8629]	766	for key in list(color_dic.keys()):
[dc5ef15]	767	chosen_color = pix_symbol == key
	768	if numpy.any(chosen_color):
	769	other_color = other_color & (chosen_color!=True)
	770	color = color_dic[key]
	771	im = ax.plot(pos_x[chosen_color], pos_z[chosen_color],
	772	pos_y[chosen_color], marker, c=color, alpha=0.5,
	773	markeredgecolor=color, markersize=m_size, label=key)
	774	# III. Plot All others
	775	if numpy.any(other_color):
	776	a_name = ''
	777	if data.pix_type == 'atom':
	778	# Get atom names not in the list
	779	a_names = [symb for symb in pix_symbol \
[b3e8629]	780	if symb not in list(color_dic.keys())]
[dc5ef15]	781	a_name = a_names[0]
	782	for name in a_names:
	783	new_name = ", " + name
	784	if a_name.count(name) == 0:
	785	a_name += new_name
	786	# plot in black
	787	im = ax.plot(pos_x[other_color], pos_z[other_color],
	788	pos_y[other_color], marker, c="k", alpha=0.5,
	789	markeredgecolor="k", markersize=m_size, label=a_name)
	790	if data.pix_type == 'atom':
	791	ax.legend(loc='upper left', prop={'size': 10})
	792	# IV. Draws atomic bond with grey lines if any
	793	if data.has_conect:
	794	for ind in range(len(data.line_x)):
	795	im = ax.plot(data.line_x[ind], data.line_z[ind],
	796	data.line_y[ind], '-', lw=0.6, c="grey",
	797	alpha=0.3)
	798	# V. Draws magnetic vectors
	799	if has_arrow and len(pos_x) > 0:
	800	def _draw_arrow(input=None, update=None):
[fef38e8]	801	# import moved here for performance reasons
	802	from sas.qtgui.Plotting.Arrow3D import Arrow3D
[dc5ef15]	803	"""
	804	draw magnetic vectors w/arrow
	805	"""
	806	max_mx = max(numpy.fabs(sld_mx))
	807	max_my = max(numpy.fabs(sld_my))
	808	max_mz = max(numpy.fabs(sld_mz))
	809	max_m = max(max_mx, max_my, max_mz)
	810	try:
	811	max_step = max(data.xstepsize, data.ystepsize, data.zstepsize)
	812	except:
	813	max_step = 0
	814	if max_step <= 0:
	815	max_step = 5
	816	try:
	817	if max_m != 0:
	818	unit_x2 = sld_mx / max_m
	819	unit_y2 = sld_my / max_m
	820	unit_z2 = sld_mz / max_m
	821	# 0.8 is for avoiding the color becomes white=(1,1,1))
	822	color_x = numpy.fabs(unit_x2 * 0.8)
	823	color_y = numpy.fabs(unit_y2 * 0.8)
	824	color_z = numpy.fabs(unit_z2 * 0.8)
	825	x2 = pos_x + unit_x2 * max_step
	826	y2 = pos_y + unit_y2 * max_step
	827	z2 = pos_z + unit_z2 * max_step
	828	x_arrow = numpy.column_stack((pos_x, x2))
	829	y_arrow = numpy.column_stack((pos_y, y2))
	830	z_arrow = numpy.column_stack((pos_z, z2))
	831	colors = numpy.column_stack((color_x, color_y, color_z))
	832	arrows = Arrow3D(self.figure, x_arrow, z_arrow, y_arrow,
	833	colors, mutation_scale=10, lw=1,
	834	arrowstyle="->", alpha=0.5)
	835	ax.add_artist(arrows)
	836	except:
	837	pass
	838	log_msg = "Arrow Drawing completed.\n"
	839	logging.info(log_msg)
	840	log_msg = "Arrow Drawing is in progress..."
	841	logging.info(log_msg)
	842
	843	# Defer the drawing of arrows to another thread
	844	d = threads.deferToThread(_draw_arrow, ax)
	845
	846	self.figure.canvas.resizing = False
	847	self.figure.canvas.draw()
	848
[30e0be0]	849	def createContextMenu(self):
	850	"""
	851	Define common context menu and associated actions for the MPL widget
	852	"""
	853	return
	854
	855	def createContextMenuQuick(self):
	856	"""
	857	Define context menu and associated actions for the quickplot MPL widget
	858	"""
	859	return
	860
[dc5ef15]	861
[4992ff2]	862	class Plotter3D(QtWidgets.QDialog, Plotter3DWidget):
[dc5ef15]	863	def __init__(self, parent=None, graph_title=''):
	864	self.graph_title = graph_title
[4992ff2]	865	QtWidgets.QDialog.__init__(self)
[dc5ef15]	866	Plotter3DWidget.__init__(self, manager=parent)
	867	self.setWindowTitle(self.graph_title)
	868

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SasView

source: sasview/src/sas/qtgui/Calculators/GenericScatteringCalculator.py @ 7a1481f

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