sld_panel.py @ d619341

Last change on this file since d619341 was d0248bd, checked in by butler, 9 years ago
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1	"""
2	This module provide GUI for the neutron scattering length density calculator
3
4	"""
5
6	import wx
7	import math
8	import sys
9
10	from sas.sasgui.guiframe.panel_base import PanelBase
11
12	from sas.sasgui.guiframe.utils import format_number
13	from sas.sasgui.guiframe.utils import check_float
14	from sas.sasgui.guiframe.events import StatusEvent
15
16	# the calculator default value for wavelength is 6
17	#import periodictable
18	from periodictable import formula
19	from periodictable.xsf import xray_energy
20	from periodictable.xsf import xray_sld_from_atoms
21	from periodictable.nsf import neutron_scattering
22	from sas.sasgui.perspectives.calculator import calculator_widgets as widget
23	from sas.sasgui.guiframe.documentation_window import DocumentationWindow
24
25	WAVELENGTH = 6.0
26	_BOX_WIDTH = 76
27	_STATICBOX_WIDTH = 350
28	_SCALE = 1e-6
29
30	#SLD panel size
31	if sys.platform.count("win32") > 0:
32	PANEL_TOP = 0
33	_STATICBOX_WIDTH = 350
34	PANEL_SIZE = 400
35	FONT_VARIANT = 0
36	else:
37	PANEL_TOP = 60
38	_STATICBOX_WIDTH = 380
39	PANEL_SIZE = 410
40	FONT_VARIANT = 1
41
42	class SldPanel(wx.Panel, PanelBase):
43	"""
44	Provides the SLD calculator GUI.
45	"""
46	## Internal nickname for the window, used by the AUI manager
47	window_name = "SLD Calculator"
48	## Name to appear on the window title bar
49	window_caption = "SLD Calculator"
50	## Flag to tell the AUI manager to put this panel in the center pane
51	CENTER_PANE = True
52
53	def __init__(self, parent, base=None, args, *kwds):
54	"""
55	"""
56	wx.Panel.__init__(self, parent, args, *kwds)
57	PanelBase.__init__(self)
58	#Font size
59	self.SetWindowVariant(variant=FONT_VARIANT)
60	# Object that receive status event
61	self.base = base
62	self.wavelength = WAVELENGTH
63	self.parent = parent
64	#layout attribute
65	self.compound_ctl = None
66	self.density_ctl = None
67	self.compound = ""
68	self.density = ""
69	self.wavelength_ctl = None
70	self.neutron_sld_real_ctl = None
71	self.neutron_sld_im_ctl = None
72	self.mo_ka_sld_real_ctl = None
73	self.mo_ka_sld_im_ctl = None
74	self.cu_ka_sld_real_ctl = None
75	self.cu_ka_sld_im_ctl = None
76	self.neutron_abs_ctl = None
77	self.neutron_inc_ctl = None
78	self.neutron_length_ctl = None
79	self.button_calculate = None
80	#Draw the panel
81	self._do_layout()
82	self.SetAutoLayout(True)
83	self.Layout()
84
85	def _do_layout(self):
86	"""
87	Draw window content
88	"""
89	unit_a = '[A]'
90	unit_density = '[g/cm^(3)]'
91	unit_sld = '[1/A^(2)]'
92	unit_cm1 = '[1/cm]'
93	unit_cm = '[cm]'
94	sizer_input = wx.GridBagSizer(5, 5)
95	sizer_output = wx.GridBagSizer(5, 5)
96	sizer_button = wx.BoxSizer(wx.HORIZONTAL)
97	sizer1 = wx.BoxSizer(wx.HORIZONTAL)
98	sizer2 = wx.BoxSizer(wx.HORIZONTAL)
99	sizer3 = wx.BoxSizer(wx.HORIZONTAL)
100	#---------inputs----------------
101	inputbox = wx.StaticBox(self, -1, "Input")
102	boxsizer1 = wx.StaticBoxSizer(inputbox, wx.VERTICAL)
103	boxsizer1.SetMinSize((_STATICBOX_WIDTH, -1))
104
105	compound_txt = wx.StaticText(self, -1, 'Compound ')
106	self.compound_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH * 2, -1))
107	density_txt = wx.StaticText(self, -1, 'Density ')
108	self.density_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH, -1))
109	unit_density_txt = wx.StaticText(self, -1, unit_density)
110	wavelength_txt = wx.StaticText(self, -1, 'Wavelength ')
111	self.wavelength_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH, -1))
112	self.wavelength_ctl.SetValue(str(self.wavelength))
113	unit_a_txt = wx.StaticText(self, -1, unit_a)
114	iy = 0
115	ix = 0
116	sizer_input.Add(compound_txt, (iy, ix), (1, 1),
117	wx.LEFT \| wx.EXPAND \| wx.ADJUST_MINSIZE, 15)
118	ix += 1
119	sizer_input.Add(self.compound_ctl, (iy, ix), (1, 1),
120	wx.EXPAND \| wx.ADJUST_MINSIZE, 0)
121	iy += 1
122	ix = 0
123	sizer_input.Add(density_txt, (iy, ix), (1, 1),
124	wx.LEFT \| wx.EXPAND \| wx.ADJUST_MINSIZE, 15)
125	ix += 1
126	sizer_input.Add(self.density_ctl, (iy, ix), (1, 1),
127	wx.EXPAND \| wx.ADJUST_MINSIZE, 0)
128	ix += 1
129	sizer_input.Add(unit_density_txt, (iy, ix), (1, 1),
130	wx.EXPAND \| wx.ADJUST_MINSIZE, 0)
131	iy += 1
132	ix = 0
133	sizer_input.Add(wavelength_txt, (iy, ix), (1, 1),
134	wx.LEFT \| wx.EXPAND \| wx.ADJUST_MINSIZE, 15)
135	ix += 1
136	sizer_input.Add(self.wavelength_ctl, (iy, ix), (1, 1),
137	wx.EXPAND \| wx.ADJUST_MINSIZE, 0)
138	ix += 1
139	sizer_input.Add(unit_a_txt, (iy, ix), (1, 1),
140	wx.EXPAND \| wx.ADJUST_MINSIZE, 0)
141	boxsizer1.Add(sizer_input)
142	sizer1.Add(boxsizer1, 0, wx.EXPAND \| wx.ALL, 10)
143	#---------Outputs sizer--------
144	outputbox = wx.StaticBox(self, -1, "Output")
145	boxsizer2 = wx.StaticBoxSizer(outputbox, wx.VERTICAL)
146	boxsizer2.SetMinSize((_STATICBOX_WIDTH, -1))
147
148	i_complex = '- i'
149	neutron_sld_txt = wx.StaticText(self, -1, 'Neutron SLD')
150	self.neutron_sld_real_ctl = wx.TextCtrl(self, -1,
151	size=(_BOX_WIDTH, -1))
152	self.neutron_sld_real_ctl.SetEditable(False)
153	self.neutron_sld_real_ctl.SetToolTipString("Neutron SLD real.")
154	self.neutron_sld_im_ctl = wx.TextCtrl(self, -1,
155	size=(_BOX_WIDTH, -1))
156	self.neutron_sld_im_ctl.SetEditable(False)
157	self.neutron_sld_im_ctl.SetToolTipString("Neutron SLD imaginary.")
158	neutron_sld_units_txt = wx.StaticText(self, -1, unit_sld)
159
160	cu_ka_sld_txt = wx.StaticText(self, -1, 'Cu Ka SLD')
161	self.cu_ka_sld_real_ctl = wx.TextCtrl(self, -1,
162	size=(_BOX_WIDTH, -1))
163	self.cu_ka_sld_real_ctl.SetEditable(False)
164	self.cu_ka_sld_real_ctl.SetToolTipString("Cu Ka SLD real.")
165	self.cu_ka_sld_im_ctl = wx.TextCtrl(self, -1,
166	size=(_BOX_WIDTH, -1))
167	self.cu_ka_sld_im_ctl.SetEditable(False)
168	self.cu_ka_sld_im_ctl.SetToolTipString("Cu Ka SLD imaginary.")
169	cu_ka_sld_units_txt = wx.StaticText(self, -1, unit_sld)
170
171	mo_ka_sld_txt = wx.StaticText(self, -1, 'Mo Ka SLD')
172	self.mo_ka_sld_real_ctl = wx.TextCtrl(self, -1,
173	size=(_BOX_WIDTH, -1))
174	self.mo_ka_sld_real_ctl.SetEditable(False)
175	self.mo_ka_sld_real_ctl.SetToolTipString("Mo Ka SLD real.")
176	self.mo_ka_sld_im_ctl = wx.TextCtrl(self, -1,
177	size=(_BOX_WIDTH, -1))
178	self.mo_ka_sld_im_ctl.SetEditable(False)
179	self.mo_ka_sld_im_ctl.SetToolTipString("Mo Ka SLD imaginary.")
180	mo_ka_sld_units_txt = wx.StaticText(self, -1, unit_sld)
181
182	neutron_inc_txt = wx.StaticText(self, -1, 'Neutron Inc. Xs')
183	self.neutron_inc_ctl = wx.TextCtrl(self, -1,
184	size=(_BOX_WIDTH, -1))
185	self.neutron_inc_ctl.SetEditable(False)
186	self.neutron_inc_ctl.SetToolTipString("Neutron Inc. Xs")
187	neutron_inc_units_txt = wx.StaticText(self, -1, unit_cm1)
188
189	neutron_abs_txt = wx.StaticText(self, -1, 'Neutron Abs. Xs')
190	self.neutron_abs_ctl = wx.TextCtrl(self, -1,
191	size=(_BOX_WIDTH, -1))
192	self.neutron_abs_ctl.SetEditable(False)
193	self.neutron_abs_ctl.SetToolTipString("Neutron Abs. Xs")
194	neutron_abs_units_txt = wx.StaticText(self, -1, unit_cm1)
195
196	neutron_length_txt = wx.StaticText(self, -1, 'Neutron 1/e length')
197	self.neutron_length_ctl = wx.TextCtrl(self, -1,
198	size=(_BOX_WIDTH, -1))
199	self.neutron_length_ctl.SetEditable(False)
200	self.neutron_length_ctl.SetToolTipString("Neutron 1/e length")
201	neutron_length_units_txt = wx.StaticText(self, -1, unit_cm)
202
203	iy = 0
204	ix = 0
205	sizer_output.Add(neutron_sld_txt, (iy, ix), (1, 1),
206	wx.LEFT \| wx.EXPAND \| wx.ADJUST_MINSIZE, 15)
207	ix += 1
208	sizer_output.Add(self.neutron_sld_real_ctl, (iy, ix), (1, 1),
209	wx.EXPAND \| wx.ADJUST_MINSIZE, 0)
210	ix += 1
211	sizer_output.Add(wx.StaticText(self, -1, i_complex),
212	(iy, ix), (1, 1), wx.EXPAND \| wx.ADJUST_MINSIZE, 0)
213	ix += 1
214	sizer_output.Add(self.neutron_sld_im_ctl,
215	(iy, ix), (1, 1), wx.EXPAND \| wx.ADJUST_MINSIZE, 0)
216	ix += 1
217	sizer_output.Add(neutron_sld_units_txt,
218	(iy, ix), (1, 1), wx.EXPAND \| wx.ADJUST_MINSIZE, 0)
219	iy += 1
220	ix = 0
221	sizer_output.Add(cu_ka_sld_txt, (iy, ix), (1, 1),
222	wx.LEFT \| wx.EXPAND \| wx.ADJUST_MINSIZE, 15)
223	ix += 1
224	sizer_output.Add(self.cu_ka_sld_real_ctl, (iy, ix), (1, 1),
225	wx.EXPAND \| wx.ADJUST_MINSIZE, 0)
226	ix += 1
227	sizer_output.Add(wx.StaticText(self, -1, i_complex),
228	(iy, ix), (1, 1), wx.EXPAND \| wx.ADJUST_MINSIZE, 0)
229	ix += 1
230	sizer_output.Add(self.cu_ka_sld_im_ctl,
231	(iy, ix), (1, 1), wx.EXPAND \| wx.ADJUST_MINSIZE, 0)
232	ix += 1
233	sizer_output.Add(cu_ka_sld_units_txt,
234	(iy, ix), (1, 1), wx.EXPAND \| wx.ADJUST_MINSIZE, 0)
235	iy += 1
236	ix = 0
237	sizer_output.Add(mo_ka_sld_txt, (iy, ix), (1, 1),
238	wx.LEFT \| wx.EXPAND \| wx.ADJUST_MINSIZE, 15)
239	ix += 1
240	sizer_output.Add(self.mo_ka_sld_real_ctl, (iy, ix), (1, 1),
241	wx.EXPAND \| wx.ADJUST_MINSIZE, 0)
242	ix += 1
243	sizer_output.Add(wx.StaticText(self, -1, i_complex),
244	(iy, ix), (1, 1), wx.EXPAND \| wx.ADJUST_MINSIZE, 0)
245	ix += 1
246	sizer_output.Add(self.mo_ka_sld_im_ctl,
247	(iy, ix), (1, 1), wx.EXPAND \| wx.ADJUST_MINSIZE, 0)
248	ix += 1
249	sizer_output.Add(mo_ka_sld_units_txt,
250	(iy, ix), (1, 1), wx.EXPAND \| wx.ADJUST_MINSIZE, 0)
251	iy += 1
252	ix = 0
253	sizer_output.Add(neutron_inc_txt, (iy, ix), (1, 1),
254	wx.LEFT \| wx.EXPAND \| wx.ADJUST_MINSIZE, 15)
255	ix += 1
256	sizer_output.Add(self.neutron_inc_ctl, (iy, ix), (1, 1),
257	wx.EXPAND \| wx.ADJUST_MINSIZE, 0)
258	ix += 2
259	sizer_output.Add(neutron_inc_units_txt, (iy, ix), (1, 1),
260	wx.EXPAND \| wx.ADJUST_MINSIZE, 0)
261	iy += 1
262	ix = 0
263	sizer_output.Add(neutron_abs_txt, (iy, ix), (1, 1),
264	wx.LEFT \| wx.EXPAND \| wx.ADJUST_MINSIZE, 15)
265	ix += 1
266	sizer_output.Add(self.neutron_abs_ctl, (iy, ix), (1, 1),
267	wx.EXPAND \| wx.ADJUST_MINSIZE, 0)
268	ix += 2
269	sizer_output.Add(neutron_abs_units_txt, (iy, ix), (1, 1),
270	wx.EXPAND \| wx.ADJUST_MINSIZE, 0)
271	iy += 1
272	ix = 0
273	sizer_output.Add(neutron_length_txt, (iy, ix), (1, 1),
274	wx.LEFT \| wx.EXPAND \| wx.ADJUST_MINSIZE, 15)
275	ix += 1
276	sizer_output.Add(self.neutron_length_ctl, (iy, ix), (1, 1),
277	wx.EXPAND \| wx.ADJUST_MINSIZE, 0)
278	ix += 2
279	sizer_output.Add(neutron_length_units_txt, (iy, ix), (1, 1),
280	wx.EXPAND \| wx.ADJUST_MINSIZE, 0)
281	boxsizer2.Add(sizer_output)
282	sizer2.Add(boxsizer2, 0, wx.EXPAND \| wx.ALL, 10)
283	#-----Button sizer------------
284
285	id = wx.NewId()
286	self.button_calculate = wx.Button(self, id, "Calculate")
287	self.button_calculate.SetToolTipString("Calculate SLD.")
288	self.Bind(wx.EVT_BUTTON, self.calculateSld, id=id)
289
290	id = wx.NewId()
291	self.button_help = wx.Button(self, id, "HELP")
292	self.button_help.SetToolTipString("help on SLD calculator.")
293	self.Bind(wx.EVT_BUTTON, self.on_help, id=id)
294
295	self.button_close = wx.Button(self, wx.ID_CANCEL, 'Close')
296	self.button_close.Bind(wx.EVT_BUTTON, self.on_close)
297	self.button_close.SetToolTipString("Close this window.")
298
299	sizer_button.Add((150, 20), 1, wx.EXPAND \| wx.ADJUST_MINSIZE, 0)
300	sizer_button.Add(self.button_calculate, 0, wx.RIGHT \| wx.ADJUST_MINSIZE, 20)
301	sizer_button.Add(self.button_help, 0, wx.RIGHT \| wx.ADJUST_MINSIZE, 20)
302	sizer_button.Add(self.button_close, 0, wx.RIGHT \| wx.ADJUST_MINSIZE, 20)
303	sizer3.Add(sizer_button)
304	#---------layout----------------
305	vbox = wx.BoxSizer(wx.VERTICAL)
306	vbox.Add(sizer1)
307	vbox.Add(sizer2)
308	vbox.Add(sizer3)
309	vbox.Fit(self)
310	self.SetSizer(vbox)
311
312	def on_help(self, event):
313	"""
314	Bring up the SLD Documentation whenever
315	the HELP button is clicked.
316
317	Calls DocumentationWindow with the path of the location within the
318	documentation tree (after /doc/ ....". Note that when using old
319	versions of Wx (before 2.9) and thus not the release version of
320	installers, the help comes up at the top level of the file as
321	webbrowser does not pass anything past the # to the browser when it is
322	running "file:///...."
323
324	:param evt: Triggers on clicking the help button
325	"""
326
327	_TreeLocation = "user/sasgui/perspectives/calculator/"
328	_TreeLocation += "sld_calculator_help.html"
329	_doc_viewer = DocumentationWindow(self, -1, _TreeLocation, "",
330	"General Scattering Calculator Help")
331
332	def on_close(self, event):
333	"""
334	close the window containing this panel
335	"""
336	self.parent.Close()
337
338	def calculate_xray_sld(self, element):
339	"""
340	Get an element and compute the corresponding SLD for a given formula
341
342	:param element: elements a string of existing atom
343
344	"""
345	myformula = formula(str(element))
346	if len(myformula.atoms) != 1:
347	return
348	element = myformula.atoms.keys()[0]
349	energy = xray_energy(element.K_alpha)
350
351	self.sld_formula = formula(str(self.compound), density=self.density)
352	atom = self.sld_formula.atoms
353	return xray_sld_from_atoms(atom, density=self.density, energy=energy)
354
355	def check_inputs(self):
356	"""Check validity user inputs"""
357	flag = True
358	msg = ""
359	if check_float(self.density_ctl):
360	self.density = float(self.density_ctl.GetValue())
361	else:
362	flag = False
363	msg += "Error for Density value :expect float"
364
365	self.wavelength = self.wavelength_ctl.GetValue()
366	if str(self.wavelength).lstrip().rstrip() == "":
367	self.wavelength = WAVELENGTH
368	self.wavelength_ctl.SetValue(str(WAVELENGTH))
369	self.wavelength_ctl.SetBackgroundColour(wx.WHITE)
370	self.wavelength_ctl.Refresh()
371	msg += "Default value for wavelength is 6.0"
372	else:
373	if check_float(self.wavelength_ctl):
374	self.wavelength = float(self.wavelength)
375	else:
376	flag = False
377	msg += "Error for wavelength value :expect float"
378
379	self.compound = self.compound_ctl.GetValue().lstrip().rstrip()
380	if self.compound != "":
381	try :
382	formula(self.compound)
383	self.compound_ctl.SetBackgroundColour(wx.WHITE)
384	self.compound_ctl.Refresh()
385	except:
386	self.compound_ctl.SetBackgroundColour("pink")
387	self.compound_ctl.Refresh()
388	flag = False
389	msg += "Enter correct formula"
390	else:
391	self.compound_ctl.SetBackgroundColour("pink")
392	self.compound_ctl.Refresh()
393	flag = False
394	msg += "Enter a formula"
395	return flag, msg
396
397	def calculate_sld_helper(self, element, density, molecule_formula):
398	"""
399	Get an element and compute the corresponding SLD for a given formula
400
401	:param element: elements a string of existing atom
402
403	"""
404	element_formula = formula(str(element))
405	if len(element_formula.atoms) != 1:
406	return
407	element = element_formula.atoms.keys()[0]
408	energy = xray_energy(element.K_alpha)
409	atom = molecule_formula.atoms
410	return xray_sld_from_atoms(atom, density=density, energy=energy)
411
412
413	def calculateSld(self, event):
414	"""
415	Calculate the neutron scattering density length of a molecule
416	"""
417	self.clear_outputs()
418	try:
419	#Check validity user inputs
420	flag, msg = self.check_inputs()
421	if self.base is not None and msg.lstrip().rstrip() != "":
422	msg = "SLD Calculator: %s" % str(msg)
423	wx.PostEvent(self.base, StatusEvent(status=msg))
424	if not flag:
425	return
426	#get ready to compute
427	self.sld_formula = formula(self.compound,
428	density=self.density)
429	(sld_real, sld_im, _), (_, absorp, incoh), \
430	length = neutron_scattering(compound=self.compound,
431	density=self.density,
432	wavelength=self.wavelength)
433	cu_real, cu_im = self.calculate_sld_helper(element="Cu",
434	density=self.density,
435	molecule_formula=self.sld_formula)
436	mo_real, mo_im = self.calculate_sld_helper(element="Mo",
437	density=self.density,
438	molecule_formula=self.sld_formula)
439	# set neutron sld values
440	val = format_number(sld_real * _SCALE)
441	self.neutron_sld_real_ctl.SetValue(val)
442	val = format_number(math.fabs(sld_im) * _SCALE)
443	self.neutron_sld_im_ctl.SetValue(val)
444	# Compute the Cu SLD
445	self.cu_ka_sld_real_ctl.SetValue(format_number(cu_real * _SCALE))
446	val = format_number(math.fabs(cu_im) * _SCALE)
447	self.cu_ka_sld_im_ctl.SetValue(val)
448	# Compute the Mo SLD
449	self.mo_ka_sld_real_ctl.SetValue(format_number(mo_real * _SCALE))
450	val = format_number(math.fabs(mo_im) * _SCALE)
451	self.mo_ka_sld_im_ctl.SetValue(val)
452	# set incoherence and absorption
453	self.neutron_inc_ctl.SetValue(format_number(incoh))
454	self.neutron_abs_ctl.SetValue(format_number(absorp))
455	# Neutron length
456	self.neutron_length_ctl.SetValue(format_number(length))
457	# display wavelength
458	self.wavelength_ctl.SetValue(str(self.wavelength))
459	except:
460	if self.base is not None:
461	msg = "SLD Calculator: %s" % (sys.exc_value)
462	wx.PostEvent(self.base, StatusEvent(status=msg))
463	if event is not None:
464	event.Skip()
465
466	def clear_outputs(self):
467	"""
468	Clear the outputs textctrl
469	"""
470	self.neutron_sld_real_ctl.SetValue("")
471	self.neutron_sld_im_ctl.SetValue("")
472	self.mo_ka_sld_real_ctl.SetValue("")
473	self.mo_ka_sld_im_ctl.SetValue("")
474	self.cu_ka_sld_real_ctl.SetValue("")
475	self.cu_ka_sld_im_ctl.SetValue("")
476	self.neutron_abs_ctl.SetValue("")
477	self.neutron_inc_ctl.SetValue("")
478	self.neutron_length_ctl.SetValue("")
479
480
481	class SldWindow(widget.CHILD_FRAME):
482	"""
483	"""
484	def __init__(self, parent=None, title="SLD Calculator",
485	base=None, manager=None,
486	size=(PANEL_SIZE, PANEL_SIZE), args, *kwds):
487	"""
488	"""
489	kwds['title'] = title
490	kwds['size'] = size
491	widget.CHILD_FRAME.__init__(self, parent, args, *kwds)
492	"""
493	"""
494	self.parent = parent
495	self.base = base
496	self.manager = manager
497	self.panel = SldPanel(self, base=base)
498	self.Bind(wx.EVT_CLOSE, self.on_close)
499	self.SetPosition((wx.LEFT, PANEL_TOP))
500	self.Show(True)
501
502	def on_close(self, event):
503	"""
504	On close event
505	"""
506	if self.manager != None:
507	self.manager.sld_frame = None
508	self.Destroy()
509
510
511	class ViewApp(wx.App):
512	"""
513	"""
514	def OnInit(self):
515	"""
516	"""
517	widget.CHILD_FRAME = wx.Frame
518	frame = SldWindow(None, title='SLD Calculator')
519	frame.Show(True)
520	self.SetTopWindow(frame)
521	return True
522
523
524	if __name__ == "__main__":
525	app = ViewApp(0)
526	app.MainLoop()

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source: sasview/src/sas/sasgui/perspectives/calculator/sld_panel.py @ d619341

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