-
Notifications
You must be signed in to change notification settings - Fork 1
/
ctrlpanel.py
653 lines (597 loc) · 28.1 KB
/
ctrlpanel.py
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
import matplotlib
import numpy as np
import json
matplotlib.use('WXAgg')
import wx
from pubsub import pub
from util import MyFileDropTarget
from filemanager import FileManager
from crystem import CrystemList
class ControlPanel(wx.Panel):
subscripts = ['\u2081', '\u2082', '\u2083']
latticeParams = dict((key, dict()) for key in list('abcαβγ'))
angleDescr = {'α': 'b ^ c', 'β': 'c ^ a', 'γ': 'a ^ b'}
crystemDict = CrystemList.getCrystems()
prototypes = FileManager.ODStoCSV()
print('prototypes\n', prototypes)
symDirs = {'Primary': ['001', '111'],
'Secondary': ['100', '111', '11\u03050'],
'Tertiary': ['010', '110', '210', '2\u030511']}
blackIsh = "#262322"
creamIsh = "#F2E5D7"
def __init__(self, *args, **kwargs):
wx.Panel.__init__(self, *args, **kwargs)
self.slider = None
self.ptSzText = ''
self.ptSize = 1
self.edges: int = 0
self.cpColor = ControlPanel.blackIsh
self.textColor = ControlPanel.creamIsh
self.SetBackgroundColour(self.cpColor)
self.prototypes = ControlPanel.prototypes
self.structures = dict()
self.structCount = len(self.structures)
self.currentCrystem = 'no current structure selection'
self._14 = wx.Font(wx.FontInfo(14).FaceName("Helvetica").Light())
self._12 = wx.Font(wx.FontInfo(12).FaceName("Helvetica").Light())
self._10 = wx.Font(wx.FontInfo(10).FaceName("Helvetica").Light())
self._bold = wx.Font(wx.FontInfo(14).FaceName("Helvetica").Bold())
self._italic = wx.Font(wx.FontInfo(12).FaceName("Helvetica").Italic())
self.saveAs = None
self.crystemButtons = list()
# lattice constants
self.a, self.b, self.c = None, None, None
self.alp, self.bet, self.gam = None, None, None
# text control object storage
self.axialLengths: list[object] = list()
self.interaxialAngles: list[object] = list()
systems = list(ControlPanel.crystemDict.keys())
self.protoSystems = wx.ListBox(self, choices=systems, size=(70, -1), style=wx.LB_SINGLE)
self.Bind(wx.EVT_LISTBOX, self.onCrystemListBox, self.protoSystems)
self.currBravaisOpts = []
# fill bravais box based on
self.bravaisBox = wx.ListBox(self, choices=self.currBravaisOpts,
size=(160, -1), style=wx.LB_SINGLE)
self.Bind(wx.EVT_LISTBOX, self.onBravaisListBox, self.bravaisBox)
self.currStructOpts = []
self.structBox = wx.ListBox(self, choices=self.currStructOpts, size=(150, -1), style=wx.LB_SINGLE)
self.Bind(wx.EVT_LISTBOX, self.onStructListBox, self.structBox)
self.lpDict = dict()
self.rotation_angle = ''
self.u, self.v, self.w = '', '', ''
self.axis = ''
self.translationVector = ''
self.textColor = wx.Colour(ControlPanel.creamIsh)
self.font = wx.Font(wx.FontInfo(18).FaceName("Helvetica"))
self.ctrlInterface()
def onSlider(self, event):
obj = event.GetEventObject()
self.ptSize = obj.GetValue()
pub.sendMessage('ptSizeListener',
message=self.ptSize,
listener='ptSizeListener')
def getBoxChoices(self):
protoByFamily = {key: dict() for key in self.crystemDict.keys()}
# regroup by crystal family
for bl in self.prototypes:
currBL = self.prototypes[bl]
sys, brav = bl[0], bl[1]
protoByFamily[sys][brav] = currBL['structs']
return protoByFamily
def ctrlInterface(self):
ctrlVbox = wx.BoxSizer(wx.VERTICAL)
# cphBox = control panel horizontal box
cphBox = wx.FlexGridSizer(cols=3, rows=1, vgap=0, hgap=10)
cphBox.SetFlexibleDirection(wx.HORIZONTAL)
crystemLabel = wx.StaticText(self, label='Select crystal system \u2192 '
'Input parameters')
lattPamLabel = wx.StaticText(self, label='Input parameters \u2192 '
'Inspect crystal system')
crystemLabel.SetFont(self._14)
lattPamLabel.SetFont(self._14)
lpBox = wx.StaticBox(self, -1, "Enter Lattice Parameters")
lpvSizer = wx.StaticBoxSizer(lpBox, wx.VERTICAL)
lpvSizer.Add(lattPamLabel, flag=wx.ALL, border=5)
lphSizer = wx.BoxSizer(wx.HORIZONTAL)
params = list(ControlPanel.latticeParams.keys())
lengths = params[0:len(params) // 2]
angles = params[len(params) // 2:]
# INPUT AXIAL LENGTHS
alvBox = wx.BoxSizer(wx.VERTICAL)
alvBox.Add(wx.StaticText(self, label="Axial Lengths"))
for length in lengths:
hbox = wx.BoxSizer(wx.HORIZONTAL)
text = wx.StaticText(self, label=length)
hbox.Add(text, proportion=1, flag=wx.ALL, border=5)
nameTag = "lp:al:{len}".format(len=length)
inputCtrl = wx.TextCtrl(self, value='', name=nameTag)
unit = wx.StaticText(self, label='Å')
hbox.Add(inputCtrl, proportion=4, flag=wx.ALL, border=5)
self.Bind(wx.EVT_TEXT_ENTER, self.parameterSave, id=wx.ID_ANY)
self.axialLengths.append(inputCtrl)
hbox.Add(unit, flag=wx.ALL, border=5)
alvBox.Add(hbox)
lphSizer.Add(alvBox, proportion=1, flag=wx.ALL, border=5)
# INPUT INTERAXIAL ANGLES
iavBox = wx.BoxSizer(wx.VERTICAL)
iavBox.Add(wx.StaticText(self, label="Interaxial Angles"))
for angle in angles:
hbox = wx.BoxSizer(wx.HORIZONTAL)
descr = ControlPanel.angleDescr[angle]
angleLabel = "º\t[ {dsc} ]".format(dsc=descr)
text = wx.StaticText(self, label=angle)
hbox.Add(text, proportion=1, flag=wx.ALL, border=5)
inputCtrl = wx.TextCtrl(self, value='', name="lp:ia")
hbox.Add(inputCtrl, proportion=4, flag=wx.ALL, border=5)
unit = wx.StaticText(self, label=angleLabel)
hbox.Add(unit, flag=wx.ALL, border=5)
self.Bind(wx.EVT_TEXT_ENTER, self.parameterSave, id=wx.ID_ANY) # ?
self.interaxialAngles.append(inputCtrl)
iavBox.Add(hbox)
lphSizer.Add(iavBox, proportion=1, flag=wx.ALL, border=5)
lpvSizer.Add(lphSizer)
ctrlBox = wx.BoxSizer(wx.VERTICAL)
ndBox = wx.BoxSizer(wx.HORIZONTAL) # for nd lattice generation
ucBox = wx.BoxSizer(wx.HORIZONTAL) # primitive / conventional unit cell
ucBox.Add(wx.StaticText(self, label='Unit cell:'),
flag=wx.LEFT | wx.RIGHT | wx.ALIGN_CENTER_VERTICAL, border=5)
# primitive unit cell button
pucBtn = wx.Button(self, -1, 'Primitive', style=wx.BU_EXACTFIT)
ucBox.Add(pucBtn, flag=wx.LEFT | wx.RIGHT, border=5)
# conventional unit cell button
cucBtn = wx.Button(self, -1, 'Conventional', style=wx.BU_EXACTFIT)
ucBox.Add(cucBtn, flag=wx.LEFT | wx.RIGHT, border=5)
# primitive & conventional
bucBtn = wx.Button(self, -1, 'Show Both', style=wx.BU_EXACTFIT)
ucBox.Add(bucBtn, flag=wx.LEFT | wx.RIGHT, border=5)
ndBox.Add(wx.StaticText(self, label='Edges: n'),
flag=wx.LEFT | wx.RIGHT | wx.ALIGN_CENTER_VERTICAL, border=5)
ndCtrl = wx.SpinCtrl(self, value='10', size=(60, 20), style=wx.SP_VERTICAL)
ndCtrl.SetRange(1, 20)
ndBox.Add(ndCtrl, flag=wx.LEFT | wx.RIGHT | wx.ALIGN_CENTER_VERTICAL, border=5)
ndBox.Add(wx.StaticText(self, label='— dimensional'),
flag=wx.RIGHT | wx.ALIGN_CENTER_VERTICAL, border=5)
ndBtn = wx.ToggleButton(self, -1, 'Generate lattice', style=wx.BU_EXACTFIT)
ndBox.Add(ndBtn, flag=wx.LEFT | wx.RIGHT | wx.ALIGN_CENTER_VERTICAL, border=5)
ctrlBox.Add(ucBox, flag=wx.TOP | wx.BOTTOM, border=5)
ctrlBox.Add(ndBox, flag=wx.TOP | wx.BOTTOM, border=5)
lpvSizer.Add(ctrlBox, flag=wx.TOP | wx.BOTTOM)
saveBox = wx.BoxSizer(wx.HORIZONTAL)
saveBox.Add(wx.StaticText(self, label='Save struct as'),
flag=wx.ALL | wx.EXPAND, border=5)
self.saveAs = wx.TextCtrl(self, value='', size=(120, 20))
saveBtn = wx.Button(self, -1, 'Save', style=wx.BU_EXACTFIT)
resetBtn = wx.Button(self, -1, 'Reset', style=wx.BU_EXACTFIT)
saveBox.Add(self.saveAs, flag=wx.ALL | wx.EXPAND, border=5)
saveBox.Add(saveBtn, flag=wx.ALL | wx.EXPAND, border=5)
saveBtn.Bind(wx.EVT_BUTTON, self.onSaveStructure, id=wx.ID_ANY)
saveBox.Add(resetBtn, flag=wx.ALL | wx.EXPAND, border=5)
resetBtn.Bind(wx.EVT_BUTTON, self.onResetTextCtrls, id=wx.ID_ANY)
lpvSizer.Add(saveBox, flag=wx.EXPAND)
# VIEW CRYSTAL SYSTEM
csBox = wx.StaticBox(self, -1, "Restrict by Crystal System")
csvSizer = wx.StaticBoxSizer(csBox, wx.VERTICAL)
csvSizer.Add(crystemLabel, flag=wx.ALL, border=5)
innerBox = wx.FlexGridSizer(cols=3, rows=8, vgap=0, hgap=5)
innerBox.SetFlexibleDirection(wx.HORIZONTAL)
row1 = wx.StaticText(self, label="")
row1.SetFont(self._14)
row2 = wx.StaticText(self, label="Crystal System")
row2.SetFont(self._14)
row3 = wx.StaticText(self, label="Bravais Lattices")
row3.SetFont(self._14)
innerBox.Add(row1)
innerBox.Add(row2)
innerBox.Add(row3)
for system in ControlPanel.crystemDict:
symbol = wx.StaticText(self, label=system)
symbol.SetFont(self._italic)
innerBox.Add(symbol, proportion=0.25, flag=wx.ALL | wx.EXPAND, border=5)
currSystem = ControlPanel.crystemDict[system]
# if system == 'r': system = 'h'
settings = currSystem['settings']
label = wx.StaticText(self, label=currSystem['name'] + '\t')
innerBox.Add(label, proportion=1, flag=wx.ALL | wx.EXPAND)
buttonBox = wx.BoxSizer(wx.HORIZONTAL)
for bravais in settings:
button = wx.ToggleButton(self, -1, system + bravais,
size=(40, 20), style=wx.BU_EXACTFIT)
button.SetLabel(system + bravais)
self.Bind(wx.EVT_TOGGLEBUTTON, self.crystemButton, id=button.GetId())
self.crystemButtons.append(button)
buttonBox.Add(button, flag=wx.RIGHT | wx.BOTTOM, border=5)
innerBox.Add(buttonBox)
csvSizer.Add(innerBox, flag=wx.TOP, border=5)
cphBox.Add(csvSizer, flag=wx.EXPAND)
cphBox.Add(lpvSizer, flag=wx.EXPAND)
ctrlVbox.Add(cphBox, flag=wx.ALL | wx.EXPAND, border=10)
icphBox = wx.BoxSizer(wx.HORIZONTAL) # import & cell projection sizer
importBox = wx.StaticBox(self, -1, "Import a Structure File")
importVSizer = wx.StaticBoxSizer(importBox, wx.VERTICAL) # holds the rows
# importHSizer = wx.BoxSizer(wx.HORIZONTAL) # holds the columns in a row
randomText1 = wx.StaticText(self, label="Drag a CIF / POSCAR / geometry.in file below:")
randomText2 = wx.StaticText(self, label="Choose prototype from sample structures:")
file_drop_target = MyFileDropTarget(self)
fileTextCtrl = wx.TextCtrl(self, size=(400, 40),
style=wx.TE_MULTILINE | wx.TE_READONLY)
fileTextCtrl.SetDropTarget(file_drop_target)
importVSizer.Add(randomText1, flag=wx.ALL | wx.EXPAND, border=5)
importVSizer.Add(fileTextCtrl, flag=wx.ALL | wx.EXPAND, border=5)
importVSizer.Add(randomText2, flag=wx.ALL | wx.EXPAND, border=5)
# *********************************************************************
box = wx.BoxSizer(wx.HORIZONTAL)
box.Add(self.protoSystems, 0, wx.EXPAND)
box.Add(self.bravaisBox, 1, wx.EXPAND)
box.Add(self.structBox, 1, wx.EXPAND)
importVSizer.Add(box, wx.EXPAND)
cellProjBox = wx.StaticBox(self, -1, "Two Dimensional Cell Projection")
cellProjVSizer = wx.StaticBoxSizer(cellProjBox, wx.VERTICAL) # holds the rows
ccsBox = wx.StaticBox(self, -1, "Crystal System")
ccsHSizer = wx.StaticBoxSizer(ccsBox, wx.HORIZONTAL)
ccsText = wx.StaticText(self, label=self.currentCrystem)
ccsText.SetFont(self._12)
ccsHSizer.Add(ccsText)
apdBox = wx.StaticBox(self, -1, "Available Projection Directions")
apdVSizer = wx.StaticBoxSizer(apdBox, wx.VERTICAL)
pdText = wx.StaticText(self, label="Calculates 2D parameters a', b', γ' for the"
" projections listed in ITC "
"space-group tables")
pdText.SetFont(self._12)
pdText.Wrap(240)
pstBox = wx.FlexGridSizer(cols=2, rows=4, vgap=0, hgap=5)
apdVSizer.Add(pdText, flag=wx.ALL, border=5)
line = wx.StaticLine(self, size=(240, -1), style=wx.LI_HORIZONTAL)
apdVSizer.Add(line, wx.EXPAND | wx.ALL, 10)
for row in ControlPanel.symDirs:
currDir = ControlPanel.symDirs[row]
dirBtnBox = wx.BoxSizer(wx.HORIZONTAL)
pstText = wx.StaticText(self, label=row)
pstText.SetFont(self._10)
pstBox.Add(pstText, flag=wx.ALL, border=5)
for col in currDir:
# pdMethod = getattr(crystemObj.projectionDirections, pd)
pdBtn = wx.ToggleButton(self, -1, col, size=(40, 20), style=wx.BU_EXACTFIT)
self.Bind(wx.EVT_TOGGLEBUTTON, self.pdButton, id=pdBtn.GetId())
# self.crystemButtons.append(button)
dirBtnBox.Add(pdBtn, flag=wx.RIGHT | wx.BOTTOM, border=5)
pstBox.Add(dirBtnBox)
# apdVSizer.Add(pstBox)
apdVSizer.Add(pstBox, flag=wx.TOP, border=15)
cellProjVSizer.Add(ccsHSizer, flag=wx.ALL, border=5)
cellProjVSizer.Add(apdVSizer, flag=wx.ALL, border=5)
icphBox.Add(cellProjVSizer, flag=wx.ALL | wx.EXPAND, border=5)
icphBox.Add(importVSizer, flag=wx.ALL | wx.EXPAND, border=5)
ctrlVbox.Add(icphBox, flag=wx.ALL | wx.EXPAND, border=5)
self.SetSizer(ctrlVbox)
@staticmethod
def adjustName(name):
for c in name:
if c.isupper():
name = name.replace(c, '-' + c.lower())
return name
def onCrystemListBox(self, event):
self.currBravaisOpts = list()
self.bravaisBox.Clear()
self.currStructOpts = list()
self.structBox.Clear()
index = self.protoSystems.GetSelection()
symbol = self.protoSystems.GetString(index)
currDict = self.crystemDict[symbol]
bravSettings = currDict['settings']
for brav in bravSettings:
curr = self.adjustName(bravSettings[brav][0])
fullName = "{b}\t{f}".format(b=brav, f=curr)
self.bravaisBox.Append(fullName)
def onBravaisListBox(self, event):
self.currStructOpts = list()
self.structBox.Clear()
index = self.bravaisBox.GetSelection()
bravais = self.bravaisBox.GetString(index)[0]
symbol = self.protoSystems.GetString(
self.protoSystems.GetSelection())
protosByFamName = self.getBoxChoices()
for system in protosByFamName:
if system == symbol:
currCrystem = protosByFamName[system]
print(currCrystem)
for struct in currCrystem[bravais]:
self.structBox.Append(struct)
def onStructListBox(self, event):
index = self.structBox.GetSelection()
structName = self.structBox.GetString(index)
symbol = self.protoSystems.GetString(
self.protoSystems.GetSelection())
bravais = self.bravaisBox.GetString(
self.bravaisBox.GetSelection())[0]
structDict = self.prototypes[symbol + bravais]\
['structs'][structName]
crystem = self.crystemDict[symbol]
bravaisLattices = crystem['settings']
obj = crystem['instance']
assert (bravais in bravaisLattices)
toMF = dict()
print('structDict[lengths]', structDict['lengths'])
print('structDict[angles]', structDict['angles'])
self.a, self.b, self.c = structDict['lengths']
self.alp, self.bet, self.gam = structDict['angles']
fxnName_conv, reqParams_conv = bravaisLattices['P']
method_conv = getattr(obj, fxnName_conv)
basis_conv = self.calculateBasis(reqParams_conv, method_conv)
if bravais != 'P':
fxnName_prim, reqParams_prim = bravaisLattices[bravais]
method_prim = getattr(obj, fxnName_prim)
else:
assert (bravais == 'P')
fxnName_prim, reqParams_prim = fxnName_conv, reqParams_conv
method_prim = method_conv
basis_prim = self.calculateBasis(reqParams_prim, method_prim)
toMF['name'] = structName
toMF['dict'] = structDict
toMF['crystem'] = symbol
toMF['bravais'] = bravais
toMF['basis_prim'] = basis_prim
toMF['basis_conv'] = basis_conv
pub.sendMessage('apListener', message=toMF,
listener='apListener')
def onEvent(self):
pass
def parameterSave(self):
pass
def pdButton(self):
pass
@staticmethod
def validityCheck(param):
if not param:
return None
elif all(i.isdigit() or i == '.' for i in param):
assert (type(float(param)) == float)
return float(param)
else:
print('non-numeric values')
return None
def getCrystalSystem(self, a, b, c, alp, bet, gam):
print("getCrystalSystem")
epsilon = 10 ** -10
if abs(b - a) < epsilon:
# a == b == c --> cubic; trigonal (rhombohedral)
if abs(c - b) < epsilon:
# cubic --> alp == bet == gam == pi/2
if abs(bet - alp) < epsilon and abs(gam - bet) < epsilon \
and abs(bet - np.pi / 2.0) < epsilon:
return self.crystemDict['c']
# trigonal --> alp == bet == gam != pi/2
elif abs(bet - alp) < epsilon < abs(bet - np.pi / 2.0) \
and abs(gam - bet) < epsilon:
return self.crystemDict['r']
else:
print("None")
return None
else:
# a == b != c --> tetragonal; hexagonal
assert (abs(c - b) > epsilon)
# tetragonal --> alp == bet == gam == pi/2
if abs(bet - alp) < epsilon and abs(gam - bet) < epsilon \
and abs(bet - np.pi / 2.0) < epsilon:
return self.crystemDict['t']
# hexagonal --> alp == bet == pi/2 and gam == 2pi/3
elif abs(bet - alp) < epsilon and abs(bet - np.pi / 2.0) < epsilon \
and abs(gam, 2 * np.pi / 3.0) < epsilon:
return self.crystemDict['h']
else:
print("None")
return None
else:
# a != b != c --> triclinic; monoclinic; orthorhombic
assert (abs(b - a) > epsilon and abs(c - b) > epsilon)
# triclinic --> alp != bet != gam != pi/2
if abs(bet - alp) > epsilon and abs(gam - bet) > epsilon \
and abs(bet - np.pi / 2.0) > epsilon:
return self.crystemDict['a']
# monoclinic --> alp == gam == pi/2 != bet and bet != pi/2 != 2pi/3
elif abs(gam - alp) < epsilon < abs(bet - np.pi / 2.0) < abs(
bet - 2 * np.pi / 3.0) and abs(alp - np.pi / 2.0) < epsilon:
return self.crystemDict['m']
# orthorhombic --> alp == bet == gam == pi/2
elif abs(bet - alp) < epsilon and abs(gam - bet) < epsilon \
and abs(bet - np.pi / 2.0) < epsilon:
return self.crystemDict['o']
else:
print("None")
return None
@staticmethod
def wrapper(method, args):
return method(*args)
def setRequiredConstants(self):
for i in range(len(self.axialLengths)):
length = self.axialLengths[i]
if length.IsEnabled():
lenInput = length.GetValue()
if self.validityCheck(lenInput):
setattr(self, 'abc'[i], float(lenInput))
else:
wx.MessageBox('Enter an int or float', 'Warning',
wx.OK | wx.ICON_WARNING)
return False
attribs = ['alp', 'bet', 'gam']
for j in range(len(self.interaxialAngles)):
angle = self.interaxialAngles[j]
if angle.IsEnabled():
angInput = angle.GetValue()
if self.validityCheck(angInput):
setattr(self, attribs[j], float(angInput))
else:
wx.MessageBox('Enter an int or float', 'Warning',
wx.OK | wx.ICON_WARNING)
return False
return True
def calculateBasis(self, reqParams, basisMethod):
params = list()
for i in reqParams:
params.append(getattr(self, i))
basis = self.wrapper(basisMethod, params)
print('basis\t', basis)
basis_inv = np.linalg.inv(basis)
print('inverse\t', basis_inv)
'''
for i in range(len(basis_inv)):
for j in range(len(basis_inv[i])):
if basis_inv[i][j] < 0:
basis_inv[i][j] += 1
elif basis_inv[i][j] > 1:
basis_inv[i][j] -= 1
else:
assert(basis_inv[i][j] <= 1)
assert(basis_inv[i][j] >= 0)
print('final\t', basis_inv)
'''
# return basis
return basis
def disableOtherButtons(self, crystSym):
for i in self.crystemButtons:
if i.GetLabel() != crystSym:
i.Disable()
def enableOtherButtons(self):
for i in self.crystemButtons:
i.Enable()
# on save button press
def onSaveStructure(self, event):
if event.GetEventObject().GetLabel() == 'Save':
for btn in self.crystemButtons:
if btn.GetValue():
crystSym = btn.GetLabel()
family, bravais = crystSym[0], crystSym[1]
crystem = self.crystemDict[family]
bravaisLattices = crystem['settings']
obj = crystem['instance']
fxnName_conv, reqParams_conv = bravaisLattices['P']
method_conv = getattr(obj, fxnName_conv)
if self.setRequiredConstants():
basis_conv = self.calculateBasis(reqParams_conv, method_conv)
assert (bravais in bravaisLattices)
if bravais != 'P':
fxnName_prim, reqParams_prim = bravaisLattices[bravais]
method_prim = getattr(obj, fxnName_prim)
else:
assert (bravais == 'P')
fxnName_prim, reqParams_prim = fxnName_conv, reqParams_conv
method_prim = method_conv
basis_prim = self.calculateBasis(reqParams_prim, method_prim)
if not self.saveAs.GetValue():
saveAs = 'struct_{i}'.format(i=self.structCount + 1)
self.saveAs.SetValue(saveAs)
else:
saveAs = self.saveAs.GetValue()
if saveAs not in self.structures:
structDict = dict()
# basis primitive
structDict['basis_prim'] = basis_prim
# basis conventional
structDict['basis_conv'] = basis_conv
structDict['crystem'] = crystem['name']
structDict['bravais'] = bravais
self.structures[saveAs] = structDict
pub.sendMessage('mfListener', message=self.structures, listener='mfListener')
# noinspection PyUnresolvedReferences
def crystemButton(self, event):
btnPressed = event.GetEventObject()
crystSym = btnPressed.GetLabel()
family, bravais = crystSym[0], crystSym[1]
if not btnPressed.GetValue():
self.enableOtherButtons()
else:
self.disableOtherButtons(crystSym)
if family == 'a': # TRICLINIC
pass
elif family == 'm': # MONOCLINIC
alp = self.interaxialAngles[0]
bet = self.interaxialAngles[2]
if not event.GetEventObject().GetValue():
alp.Enable()
bet.Enable()
else:
alp.Disable()
bet.Disable()
elif family == 'o': # ORTHORHOMBIC
# button is un-toggled; settings reset
if not event.GetEventObject().GetValue():
for angleObj in self.interaxialAngles:
angleObj.SetValue('')
angleObj.Enable()
else:
for angleObj in self.interaxialAngles:
angleObj.SetValue('90')
angleObj.Disable()
elif family == 't': # TETRAGONAL
b = self.axialLengths[1]
if not event.GetEventObject().GetValue():
b.Enable()
for angleObj in self.interaxialAngles:
angleObj.SetValue('')
angleObj.Enable()
else:
b.Disable()
for angleObj in self.interaxialAngles:
angleObj.SetValue('90')
angleObj.Disable()
elif family is 'h': # HEXAGONAL
b = self.axialLengths[1]
if not event.GetEventObject().GetValue():
b.Enable()
for angle in self.interaxialAngles:
angle.SetValue('')
angle.Enable()
else:
b.Disable()
setAngles = ['90', '90', '120']
for i in range(len(self.interaxialAngles)):
angle = self.interaxialAngles[i]
angle.SetValue(setAngles[i])
angle.Disable()
elif family is 'r': # TRIGONAL
if bravais is 'R':
if not event.GetEventObject().GetValue():
pass
else:
pass
else:
assert (bravais is 'P')
else: # CUBIC
assert (family is 'c')
b, c = self.axialLengths[1:]
if not event.GetEventObject().GetValue():
b.Enable()
c.Enable()
for angle in self.interaxialAngles:
angle.SetValue('')
angle.Enable()
else:
b.Disable()
c.Disable()
setAngles = ['90', '90', '90']
for i in range(len(self.interaxialAngles)):
angle = self.interaxialAngles[i]
angle.SetValue(setAngles[i])
angle.Disable()
def onResetTextCtrls(self, event):
if event.GetEventObject().GetLabel() == 'Reset':
for i in range(len(self.axialLengths)):
length = self.axialLengths[i]
if length.IsEnabled():
length.SetValue('')
for j in range(len(self.interaxialAngles)):
angle = self.interaxialAngles[j]
if angle.IsEnabled():
angle.SetValue('')
def onValidateStructure(self, event):
pass
def onClear(self, event):
# clear user input in text control
pass
def onGenerateLattice(self, event):
pass
def Oncubic(self):
pub.sendMessage('lp_panelListener',
message=dict(lp=self.lattice_parameters,
ra=self.rotation_angle, ax=self.axis,
tv=self.translationVector),
listener='lp_panelListener')