sld_panel.py @ 210ff4f

ESS_GUIESS_GUI_DocsESS_GUI_batch_fittingESS_GUI_bumps_abstractionESS_GUI_iss1116ESS_GUI_iss879ESS_GUI_iss959ESS_GUI_openclESS_GUI_orderingESS_GUI_sync_sascalccostrafo411magnetic_scattrelease-4.1.1release-4.1.2release-4.2.2release_4.0.1ticket-1009ticket-1094-headlessticket-1242-2d-resolutionticket-1243ticket-1249ticket885unittest-saveload

Last change on this file since 210ff4f was 855546d, checked in by Gervaise Alina <gervyh@…>, 14 years ago
add minus sign to all imaginary part of sld
Property mode set to `100644`
File size: 16.7 KB

Rev	Line
[427fa87]	1	"""
	2	This module provide GUI for the neutron scattering length density calculator
	3	@author: Gervaise B. Alina
	4	"""
	5
	6	import wx
[855546d]	7	import math
[427fa87]	8	import sys
	9
	10	from sans.guiframe.utils import format_number, check_float
	11	from sans.guicomm.events import StatusEvent
	12
[810f196]	13	# the calculator default value for wavelength is 6
	14	import periodictable
	15	from periodictable import formula
	16	from periodictable.xsf import xray_energy, xray_sld_from_atoms
	17	from periodictable.constants import avogadro_number
	18	from periodictable.nsf import neutron_scattering
	19
	20	WAVELENGTH = 6.0
[427fa87]	21	_BOX_WIDTH = 76
	22	_STATICBOX_WIDTH = 350
	23	_SCALE = 1e-6
	24
	25	#SLD panel size
[39e49a1]	26	if sys.platform.count("win32")>0:
[427fa87]	27	_STATICBOX_WIDTH = 350
	28	PANEL_SIZE = 400
	29	FONT_VARIANT = 0
	30	else:
	31	_STATICBOX_WIDTH = 380
	32	PANEL_SIZE = 430
	33	FONT_VARIANT = 1
	34
	35	class SldPanel(wx.Panel):
	36	"""
	37	Provides the SLD calculator GUI.
	38	"""
	39	## Internal nickname for the window, used by the AUI manager
	40	window_name = "SLD Calculator"
	41	## Name to appear on the window title bar
	42	window_caption = "SLD Calculator"
	43	## Flag to tell the AUI manager to put this panel in the center pane
	44	CENTER_PANE = True
[810f196]	45	def __init__(self, parent, base=None, id=-1):
[427fa87]	46	wx.Panel.__init__(self, parent, id = id)
	47	#Font size
	48	self.SetWindowVariant(variant=FONT_VARIANT)
	49	# Object that receive status event
[39e49a1]	50	self.base = base
[810f196]	51	self.wavelength = WAVELENGTH
	52	#Draw the panel
[427fa87]	53	self._do_layout()
	54	self.SetAutoLayout(True)
	55	self.Layout()
	56
	57	def _do_layout(self):
	58	"""
	59	Draw window content
	60	"""
	61	unit_a = '[A]'
	62	unit_density = '[g/cm^(3)]'
[39e49a1]	63	unit_sld = '[1/A^(2)]'
	64	unit_cm1 ='[1/cm]'
	65	unit_cm ='[cm]'
[427fa87]	66	sizer_input = wx.GridBagSizer(5,5)
	67	sizer_output = wx.GridBagSizer(5,5)
	68	sizer_button = wx.BoxSizer(wx.HORIZONTAL)
	69	sizer1 = wx.BoxSizer(wx.HORIZONTAL)
	70	sizer2 = wx.BoxSizer(wx.HORIZONTAL)
	71	sizer3 = wx.BoxSizer(wx.HORIZONTAL)
	72	#---------inputs----------------
	73	inputbox = wx.StaticBox(self, -1, "Input")
	74	boxsizer1 = wx.StaticBoxSizer(inputbox, wx.VERTICAL)
	75	boxsizer1.SetMinSize((_STATICBOX_WIDTH,-1))
	76
	77	compound_txt = wx.StaticText(self, -1, 'Compound ')
	78	self.compound_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1))
	79	density_txt = wx.StaticText(self, -1, 'Density ')
	80	self.density_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1))
	81	unit_density_txt = wx.StaticText(self, -1, unit_density)
	82	wavelength_txt = wx.StaticText(self, -1, 'Wavelength ')
	83	self.wavelength_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1))
	84	self.wavelength_ctl.SetValue(str(self.wavelength))
	85	unit_a_txt = wx.StaticText(self, -1, unit_a)
	86	iy = 0
	87	ix = 0
	88	sizer_input.Add(compound_txt,(iy, ix),(1,1),\
	89	wx.LEFT\|wx.EXPAND\|wx.ADJUST_MINSIZE, 15)
	90	ix +=1
	91	sizer_input.Add(self.compound_ctl,(iy, ix),(1,1),\
	92	wx.EXPAND\|wx.ADJUST_MINSIZE, 0)
	93	iy += 1
	94	ix = 0
	95	sizer_input.Add(density_txt,(iy, ix),(1,1),\
	96	wx.LEFT\|wx.EXPAND\|wx.ADJUST_MINSIZE, 15)
[39e49a1]	97	ix += 1
	98	sizer_input.Add(self.density_ctl, (iy, ix), (1,1),\
[427fa87]	99	wx.EXPAND\|wx.ADJUST_MINSIZE, 0)
	100	ix +=1
	101	sizer_input.Add(unit_density_txt,(iy, ix),(1,1),\
	102	wx.EXPAND\|wx.ADJUST_MINSIZE, 0)
	103	iy += 1
	104	ix = 0
[39e49a1]	105	sizer_input.Add(wavelength_txt, (iy, ix),(1,1),\
[427fa87]	106	wx.LEFT\|wx.EXPAND\|wx.ADJUST_MINSIZE, 15)
[39e49a1]	107	ix += 1
[427fa87]	108	sizer_input.Add(self.wavelength_ctl,(iy, ix),(1,1),\
	109	wx.EXPAND\|wx.ADJUST_MINSIZE, 0)
[39e49a1]	110	ix += 1
[427fa87]	111	sizer_input.Add(unit_a_txt,(iy, ix),(1,1),\
	112	wx.EXPAND\|wx.ADJUST_MINSIZE, 0)
	113	boxsizer1.Add( sizer_input )
	114	sizer1.Add(boxsizer1,0, wx.EXPAND \| wx.ALL, 10)
	115	#---------Outputs sizer--------
	116	outputbox = wx.StaticBox(self, -1, "Output")
	117	boxsizer2 = wx.StaticBoxSizer(outputbox, wx.VERTICAL)
	118	boxsizer2.SetMinSize((_STATICBOX_WIDTH,-1))
	119
[855546d]	120	i_complex = '- i'
[427fa87]	121	neutron_sld_txt = wx.StaticText(self, -1, 'Neutron SLD')
	122	self.neutron_sld_reel_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1))
	123	self.neutron_sld_reel_ctl.SetEditable(False)
[017ec0b7]	124	self.neutron_sld_reel_ctl.SetToolTipString("Neutron SLD real.")
[427fa87]	125	self.neutron_sld_im_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1))
	126	self.neutron_sld_im_ctl.SetEditable(False)
	127	self.neutron_sld_im_ctl.SetToolTipString("Neutron SLD imaginary.")
	128	neutron_sld_units_txt = wx.StaticText(self, -1, unit_sld)
	129
	130	cu_ka_sld_txt = wx.StaticText(self, -1, 'Cu Ka SLD')
	131	self.cu_ka_sld_reel_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1))
	132	self.cu_ka_sld_reel_ctl.SetEditable(False)
[017ec0b7]	133	self.cu_ka_sld_reel_ctl.SetToolTipString("Cu Ka SLD real.")
[427fa87]	134	self.cu_ka_sld_im_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1))
	135	self.cu_ka_sld_im_ctl.SetEditable(False)
	136	self.cu_ka_sld_im_ctl.SetToolTipString("Cu Ka SLD imaginary.")
	137	cu_ka_sld_units_txt = wx.StaticText(self, -1, unit_sld)
	138
	139	mo_ka_sld_txt = wx.StaticText(self, -1, 'Mo Ka SLD')
	140	self.mo_ka_sld_reel_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1))
	141	self.mo_ka_sld_reel_ctl.SetEditable(False)
[017ec0b7]	142	self.mo_ka_sld_reel_ctl.SetToolTipString("Mo Ka SLD real.")
[427fa87]	143	self.mo_ka_sld_im_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1))
	144	self.mo_ka_sld_im_ctl.SetEditable(False)
[017ec0b7]	145	self.mo_ka_sld_im_ctl.SetToolTipString("Mo Ka SLD imaginary.")
[427fa87]	146	mo_ka_sld_units_txt = wx.StaticText(self, -1, unit_sld)
	147
	148	neutron_inc_txt = wx.StaticText(self, -1, 'Neutron Inc. Xs')
	149	self.neutron_inc_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1))
	150	self.neutron_inc_ctl.SetEditable(False)
	151	self.neutron_inc_ctl.SetToolTipString("Neutron Inc. Xs")
	152	neutron_inc_units_txt = wx.StaticText(self, -1, unit_cm1)
[810f196]	153
[90b23e1]	154	neutron_abs_txt = wx.StaticText(self, -1, 'Neutron Abs. Xs')
[427fa87]	155	self.neutron_abs_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1))
	156	self.neutron_abs_ctl.SetEditable(False)
	157	self.neutron_abs_ctl.SetToolTipString("Neutron Abs. Xs")
	158	neutron_abs_units_txt = wx.StaticText(self, -1, unit_cm1)
[810f196]	159
[427fa87]	160	neutron_length_txt = wx.StaticText(self, -1, 'Neutron 1/e length')
	161	self.neutron_length_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1))
	162	self.neutron_length_ctl.SetEditable(False)
	163	self.neutron_length_ctl.SetToolTipString("Neutron 1/e length")
	164	neutron_length_units_txt = wx.StaticText(self, -1, unit_cm)
[810f196]	165
[427fa87]	166	iy = 0
	167	ix = 0
	168	sizer_output.Add(neutron_sld_txt,(iy, ix),(1,1),
	169	wx.LEFT\|wx.EXPAND\|wx.ADJUST_MINSIZE, 15)
[39e49a1]	170	ix += 1
[427fa87]	171	sizer_output.Add(self.neutron_sld_reel_ctl,(iy, ix),(1,1),
	172	wx.EXPAND\|wx.ADJUST_MINSIZE, 0)
[39e49a1]	173	ix += 1
[427fa87]	174	sizer_output.Add(wx.StaticText(self, -1, i_complex)
	175	,(iy, ix),(1,1),wx.EXPAND\|wx.ADJUST_MINSIZE, 0)
	176	ix +=1
	177	sizer_output.Add(self.neutron_sld_im_ctl
	178	,(iy, ix),(1,1),wx.EXPAND\|wx.ADJUST_MINSIZE, 0)
	179	ix +=1
	180	sizer_output.Add(neutron_sld_units_txt
	181	,(iy, ix),(1,1),wx.EXPAND\|wx.ADJUST_MINSIZE, 0)
	182	iy += 1
	183	ix = 0
	184	sizer_output.Add(cu_ka_sld_txt,(iy, ix),(1,1),
	185	wx.LEFT\|wx.EXPAND\|wx.ADJUST_MINSIZE, 15)
	186	ix +=1
	187	sizer_output.Add(self.cu_ka_sld_reel_ctl,(iy, ix),(1,1),
	188	wx.EXPAND\|wx.ADJUST_MINSIZE, 0)
	189	ix +=1
	190	sizer_output.Add(wx.StaticText(self, -1, i_complex)
	191	,(iy, ix),(1,1),wx.EXPAND\|wx.ADJUST_MINSIZE, 0)
[39e49a1]	192	ix += 1
[427fa87]	193	sizer_output.Add(self.cu_ka_sld_im_ctl
	194	,(iy, ix),(1,1),wx.EXPAND\|wx.ADJUST_MINSIZE, 0)
[39e49a1]	195	ix += 1
[427fa87]	196	sizer_output.Add(cu_ka_sld_units_txt
	197	,(iy, ix),(1,1),wx.EXPAND\|wx.ADJUST_MINSIZE, 0)
	198	iy += 1
	199	ix = 0
	200	sizer_output.Add(mo_ka_sld_txt,(iy, ix),(1,1),
	201	wx.LEFT\|wx.EXPAND\|wx.ADJUST_MINSIZE, 15)
	202	ix +=1
	203	sizer_output.Add(self.mo_ka_sld_reel_ctl,(iy, ix),(1,1),
	204	wx.EXPAND\|wx.ADJUST_MINSIZE, 0)
	205	ix +=1
	206	sizer_output.Add(wx.StaticText(self, -1, i_complex)
	207	,(iy, ix),(1,1),wx.EXPAND\|wx.ADJUST_MINSIZE, 0)
[39e49a1]	208	ix += 1
[427fa87]	209	sizer_output.Add(self.mo_ka_sld_im_ctl
	210	,(iy, ix),(1,1),wx.EXPAND\|wx.ADJUST_MINSIZE, 0)
	211	ix +=1
	212	sizer_output.Add(mo_ka_sld_units_txt
	213	,(iy, ix),(1,1),wx.EXPAND\|wx.ADJUST_MINSIZE, 0)
	214	iy += 1
	215	ix = 0
	216	sizer_output.Add(neutron_inc_txt,(iy, ix),(1,1),
	217	wx.LEFT\|wx.EXPAND\|wx.ADJUST_MINSIZE, 15)
[39e49a1]	218	ix += 1
[427fa87]	219	sizer_output.Add(self.neutron_inc_ctl,(iy, ix),(1,1),
	220	wx.EXPAND\|wx.ADJUST_MINSIZE, 0)
[39e49a1]	221	ix += 2
[427fa87]	222	sizer_output.Add(neutron_inc_units_txt,(iy, ix),(1,1),
	223	wx.EXPAND\|wx.ADJUST_MINSIZE, 0)
	224	iy += 1
	225	ix = 0
[39e49a1]	226	sizer_output.Add(neutron_abs_txt, (iy, ix), (1,1),
[427fa87]	227	wx.LEFT\|wx.EXPAND\|wx.ADJUST_MINSIZE, 15)
[39e49a1]	228	ix += 1
	229	sizer_output.Add(self.neutron_abs_ctl, (iy, ix), (1,1),
[427fa87]	230	wx.EXPAND\|wx.ADJUST_MINSIZE, 0)
	231	ix +=2
[39e49a1]	232	sizer_output.Add(neutron_abs_units_txt, (iy, ix), (1,1),
[427fa87]	233	wx.EXPAND\|wx.ADJUST_MINSIZE, 0)
	234	iy += 1
	235	ix = 0
[39e49a1]	236	sizer_output.Add(neutron_length_txt, (iy, ix), (1,1),
[427fa87]	237	wx.LEFT\|wx.EXPAND\|wx.ADJUST_MINSIZE, 15)
	238	ix +=1
[39e49a1]	239	sizer_output.Add(self.neutron_length_ctl, (iy, ix), (1,1),
[427fa87]	240	wx.EXPAND\|wx.ADJUST_MINSIZE, 0)
[39e49a1]	241	ix += 2
	242	sizer_output.Add(neutron_length_units_txt, (iy, ix), (1,1),
[427fa87]	243	wx.EXPAND\|wx.ADJUST_MINSIZE, 0)
	244	boxsizer2.Add( sizer_output )
[39e49a1]	245	sizer2.Add(boxsizer2,0, wx.EXPAND\|wx.ALL, 10)
[427fa87]	246	#-----Button sizer------------
	247
	248	id = wx.NewId()
	249	button_calculate = wx.Button(self, id, "Calculate")
[017ec0b7]	250	button_calculate.SetToolTipString("Calculate SLD.")
[427fa87]	251	self.Bind(wx.EVT_BUTTON, self.calculateSld, id = id)
	252
	253	sizer_button.Add((250, 20), 1, wx.EXPAND\|wx.ADJUST_MINSIZE, 0)
	254	sizer_button.Add(button_calculate, 0, wx.RIGHT\|wx.ADJUST_MINSIZE,20)
	255	sizer3.Add(sizer_button)
	256	#---------layout----------------
	257	vbox = wx.BoxSizer(wx.VERTICAL)
	258	vbox.Add(sizer1)
	259	vbox.Add(sizer2)
	260	vbox.Add(sizer3)
	261	vbox.Fit(self)
	262	self.SetSizer(vbox)
	263
[810f196]	264	def calculate_xray_sld(self, element):
	265	"""
	266	Get an element and compute the corresponding SLD for a given formula
[855546d]	267
[810f196]	268	:param element: elements a string of existing atom
[855546d]	269
[810f196]	270	"""
	271	myformula = formula(str(element))
	272	if len(myformula.atoms) != 1:
	273	return
	274	element = myformula.atoms.keys()[0]
	275	energy = xray_energy(element.K_alpha)
[427fa87]	276
[810f196]	277	self.sld_formula = formula(str(user_formula), density=self.density)
	278	atom = self.sld_formula.atoms
	279	return xray_sld_from_atoms(atom, density=self.density, energy= energy)
	280
[427fa87]	281	def check_inputs(self):
	282	"""Check validity user inputs"""
[39e49a1]	283	flag = True
[427fa87]	284
	285	if check_float(self.density_ctl):
	286	self.density = float(self.density_ctl.GetValue())
	287	else:
[39e49a1]	288	flag = False
[427fa87]	289	raise ValueError,"Error for Density value :expect float"
	290
[39e49a1]	291	self.wavelength = self.wavelength_ctl.GetValue()
	292	if self.wavelength.lstrip().rstrip() == "":
[810f196]	293	self.wavelength = WAVELENGTH
[427fa87]	294	else:
	295	if check_float(self.wavelength_ctl):
[39e49a1]	296	self.wavelength = float(self.wavelength)
[427fa87]	297	else:
	298	flag = False
[810f196]	299	raise ValueError,"Error for wavelength value :expect float"
[427fa87]	300
[810f196]	301	self.compound = self.compound_ctl.GetValue().lstrip().rstrip()
	302	if self.compound != "":
[427fa87]	303	self.compound_ctl.SetBackgroundColour(wx.WHITE)
	304	self.compound_ctl.Refresh()
	305	else:
	306	self.compound_ctl.SetBackgroundColour("pink")
	307	self.compound_ctl.Refresh()
[39e49a1]	308	flag = False
[427fa87]	309	raise ValueError, "Enter a formula"
	310	return flag
	311
[810f196]	312	def calculate_sld_helper(self, element, density, molecule_formula):
	313	"""
	314	Get an element and compute the corresponding SLD for a given formula
	315
	316	:param element: elements a string of existing atom
	317
	318	"""
	319	element_formula = formula(str(element))
	320	if len(element_formula.atoms) != 1:
	321	return
	322	element = element_formula.atoms.keys()[0]
	323	energy = xray_energy(element.K_alpha)
	324	atom = molecule_formula.atoms
	325	return xray_sld_from_atoms(atom, density=density, energy=energy)
	326
	327
[427fa87]	328	def calculateSld(self, event):
	329	"""
	330	Calculate the neutron scattering density length of a molecule
	331	"""
	332	try:
	333	#Check validity user inputs
	334	if self.check_inputs():
	335	#get ready to compute
	336	try:
[810f196]	337	self.sld_formula = formula(self.compound, density=self.density)
[427fa87]	338	except:
[39e49a1]	339	if self.base is not None:
	340	msg = "SLD Calculator: %s" %(sys.exc_value)
	341	wx.PostEvent(self.base, StatusEvent(status=msg))
[427fa87]	342	else:
	343	raise
	344	return
	345
[810f196]	346
	347	(sld_real, sld_im, sld_inc), (coh,absorp,incoh), \
	348	length = neutron_scattering(self.compound,
	349	self.density, self.wavelength)
[855546d]	350	cu_real, cu_im = self.calculate_sld_helper(element="Cu",
[810f196]	351	density=self.density,
	352	molecule_formula=self.sld_formula)
[855546d]	353	mo_real, mo_im = self.calculate_sld_helper(element="Mo",
[810f196]	354	density=self.density,
	355	molecule_formula=self.sld_formula)
	356	# set neutron sld values
	357	self.neutron_sld_reel_ctl.SetValue(format_number(sld_real * _SCALE))
[855546d]	358	self.neutron_sld_im_ctl.SetValue(format_number(math.fabs(sld_im) * _SCALE))
[427fa87]	359	# Compute the Cu SLD
[855546d]	360	self.cu_ka_sld_reel_ctl.SetValue(format_number(cu_real *_SCALE))
	361	self.cu_ka_sld_im_ctl.SetValue(format_number(math.fabs(cu_im )* _SCALE))
[427fa87]	362	# Compute the Mo SLD
[855546d]	363	self.mo_ka_sld_reel_ctl.SetValue(format_number(mo_real *_SCALE))
	364	self.mo_ka_sld_im_ctl.SetValue(format_number(math.fabs(mo_im)* _SCALE))
[810f196]	365	# set incoherence and absorption
	366	self.neutron_inc_ctl.SetValue(format_number(incoh))
[427fa87]	367	self.neutron_abs_ctl.SetValue(format_number(absorp))
	368	# Neutron length
	369	self.neutron_length_ctl.SetValue(format_number(length))
	370	# display wavelength
	371	self.wavelength_ctl.SetValue(str(self.wavelength))
	372	except:
[39e49a1]	373	if self.base is not None:
	374	msg = "SLD Calculator: %s"%(sys.exc_value)
	375	wx.PostEvent(self.base, StatusEvent(status=msg))
[427fa87]	376	else:
	377	raise
	378	return
	379
	380
	381	class SldWindow(wx.Frame):
	382	def __init__(self, parent=None, id=1, title="SLD Calculator",base=None):
	383	wx.Frame.__init__(self, parent, id, title, size=( PANEL_SIZE, PANEL_SIZE))
	384
	385	self.panel = SldPanel(self, base=base)
	386	self.Centre()
	387	self.Show(True)
	388
	389	class ViewApp(wx.App):
	390	def OnInit(self):
	391	frame = SldWindow(None, -1, 'SLD Calculator')
	392	frame.Show(True)
	393	self.SetTopWindow(frame)
	394
	395	return True
	396
	397
	398	if __name__ == "__main__":
	399	app = ViewApp(0)
	400	app.MainLoop()

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source: sasview/calculatorview/perspectives/calculator/sld_panel.py @ 210ff4f

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