-
Notifications
You must be signed in to change notification settings - Fork 8
/
Copy pathepmvGui_26.py
3253 lines (2998 loc) · 146 KB
/
epmvGui_26.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
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
"""
Copyright (C) <2010> Autin L.
This file ePMV_git/epmvGui_26.py is part of ePMV.
ePMV is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
ePMV is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with ePMV. If not, see <http://www.gnu.org/licenses/gpl-3.0.html>.
"""
# -*- coding: utf-8 -*-
"""
Created on Mon Sep 13 08:38:56 2010
@author: Ludovic Autin - [email protected]
"""
#import DejaVu
#DejaVu.enableVertexArray = False
import os
import pyubic
from pyubic import uiadaptor
from ePMV import comput_util as C
import ePMV
from MolKit.molecule import AtomSet
from MolKit.protein import ResidueSetSelector,Chain, Protein,Residue
from ePMV import comput_util as util
from .APBSCommands import APBSgui
from time import time
class ParameterModeller(uiadaptor):
def setup(self,epmv,id=1005):
self.subdialog = True
self.block = True # special type for blender
self.title = "Modeller"
self.epmv = epmv
self.h = 350
self.w = 300
witdh = 200
if id is not None :
id=id
else:
id = self.bid
self.id = id
self.LABEL_ID = {}
self.NUMBERS = {
"miniIterMax": self._addElemt(name="Max iteration",width=50,height=10,
action=None,type="inputInt",
icon=None,
value = 1000,
variable=self.addVariable("int",1000),
mini=0,maxi=100000,step=1),
"mdIterMax":self._addElemt(name="Max iteration",width=50,height=10,
action=None,type="inputInt",
icon=None,
value = 1000,
variable=self.addVariable("int",1000),
mini=0,maxi=100000,step=1),
"mdTemp":self._addElemt(name="Temperature",width=50,height=10,
action=None,type="inputInt",
icon=None,
value = 300,
variable=self.addVariable("int",300),
mini=-100,maxi=1000,step=1),
"rtstep":self._addElemt(name="number of steps",width=50,height=10,
action=self.setRealTimeStep,
type="inputInt",
icon=None,
value = 4,
variable=self.addVariable("int",2),
mini=0,maxi=200,step=1)
}
self.LABEL_ID["miniIterMax"]=self._addElemt(
label=self.NUMBERS["miniIterMax"]["name"],
width=80)
self.LABEL_ID["mdIterMax"]=self._addElemt(
label=self.NUMBERS["mdIterMax"]["name"],
width=80)
self.LABEL_ID["mdTemp"]=self._addElemt(
label=self.NUMBERS["mdTemp"]["name"],
width=80)
self.LABEL_ID["rtstep"]=self._addElemt(
label=self.NUMBERS["rtstep"]["name"],
width=80)
self.BTN = {
"mini":self._addElemt(name="Minimize",width=50,height=10,
label = 'Minimize options',
action=self.epmv.gui.modellerOptimize,type="button"),
"md":self._addElemt(name="run MD",width=50,height=10,
label = 'Molecular Dynamic options',
action=self.epmv.gui.modellerMD,type="button"),
"cancel":self._addElemt(name="Close",width=50,height=10,
action=self.cancel,type="button"),
"update coordinate":self._addElemt(name="Update coordinates",width=100,height=10,
action=self.updateCoord,type="button")
}
self.LABEL_ID["mini"]=self._addElemt(
label=self.BTN["mini"]["label"],
width=80)
self.LABEL_ID["md"]=self._addElemt(
label=self.BTN["md"]["label"],
width=80)
self.CHECKBOXS ={
"store":self._addElemt(name="store",width=100,height=10,
action=self.setStoring,type="checkbox",icon=None,
variable=self.addVariable("int",0)),
"real-time":self._addElemt(name="real-time",width=100,height=10,
action=self.setRealTime,type="checkbox",icon=None,
variable=self.addVariable("int",0)),
'display':self._addElemt(name="display",width=100,height=10,
action=None,type="checkbox",icon=None,
variable=self.addVariable("int",0))
}
self.rtType = ["mini","md"]
self.sObject = ["cpk","lines","bones","spline"]
self.COMB_BOX = {"sobject":self._addElemt(name="Object",
value=self.sObject,
width=60,height=10,action=self.setObjectSynchrone,
variable=self.addVariable("int",0),
type="pullMenu",),
"rtType":self._addElemt(name="rtType",
value=self.rtType,
width=60,height=10,action=self.setRToptimzeType,
variable=self.addVariable("int",0),
type="pullMenu",)}
self.setupLayout()
return True
def setupLayout(self):
self._layout=[]
#Miniisation
elemFrame=[]
elemFrame.append([self.LABEL_ID["miniIterMax"],self.NUMBERS["miniIterMax"]])
elemFrame.append([self.BTN["mini"],])
frame = self._addLayout(name="Minimization",elems=elemFrame,collapse=False)
self._layout.append(frame)
#MD
elemFrame=[]
elemFrame.append([self.LABEL_ID["mdIterMax"],self.NUMBERS["mdIterMax"]])
elemFrame.append([self.LABEL_ID["mdTemp"],self.NUMBERS["mdTemp"]])
elemFrame.append([self.BTN["md"],])
frame = self._addLayout(name="Molecular Dynamics",elems=elemFrame,collapse=False)
self._layout.append(frame)
#RealTime
elemFrame=[]
elemFrame.append([self.CHECKBOXS["real-time"],self.COMB_BOX["rtType"]])
elemFrame.append([self.LABEL_ID["rtstep"],self.NUMBERS["rtstep"]])
elemFrame.append([self.BTN["update coordinate"],self.COMB_BOX["sobject"]])
frame = self._addLayout(name="Real-Time",elems=elemFrame,collapse=False)
self._layout.append(frame)
#general options
self._layout.append([self.CHECKBOXS["store"],self.CHECKBOXS["display"]])
# self._layout.append([self.CHECKBOXS["real-time"],self.COMB_BOX["rtType"]])
# self._layout.append([self.LABEL_ID["rtstep"],self.NUMBERS["rtstep"]])
# self._layout.append([self.BTN["update coordinate"],self.COMB_BOX["sobject"]])
# self._layout.append([self.LABEL_ID["mini"],])
# self._layout.append([self.LABEL_ID["miniIterMax"],self.NUMBERS["miniIterMax"]])
# self._layout.append([self.BTN["mini"],])
# self._layout.append([self.LABEL_ID["md"],])
# self._layout.append([self.LABEL_ID["mdIterMax"],self.NUMBERS["mdIterMax"]])
# self._layout.append([self.LABEL_ID["mdTemp"],self.NUMBERS["mdTemp"]])
# self._layout.append([self.BTN["md"],])
self._layout.append([self.BTN["cancel"],])
# return True
def CreateLayout(self):
self._createLayout()
# self.restorePreferences()
return True
#overwrite RT checkbox action
def setRealTime(self,*args):
if hasattr(self.epmv.gui,'current_mol'):
mol = self.epmv.gui.current_mol
mol.pmvaction.temp = self.getLong(self.NUMBERS["mdTemp"])
mol.pmvaction.realtime = self.getBool(self.CHECKBOXS['real-time'])
def setRealTimeStep(self,*args):
if hasattr(self.epmv.gui,'current_mol'):
mol = self.epmv.gui.current_mol
mol.pmvaction.mdstep = self.getLong(self.NUMBERS['rtstep'])
def setStoring(self,*args):
if hasattr(self.epmv.gui,'current_mol'):
mol = self.epmv.gui.current_mol
mol.pmvaction.store = self.getBool(self.CHECKBOXS['store'])
def setObjectSynchrone(self,*args):
if hasattr(self.epmv.gui,'current_mol'):
mol = self.epmv.gui.current_mol
mol.pmvaction.sObject = self.sObject[self.getLong(self.COMB_BOX["sobject"])]
def setRToptimzeType(self,*args):
if hasattr(self.epmv.gui,'current_mol'):
mol = self.epmv.gui.current_mol
rtype= self.rtType[self.getLong(self.COMB_BOX["rtType"])]
if mol.pmvaction.rtType != rtype :
mol.pmvaction.rtType = rtype
#need to update the optimizer ie delete and create a new one
mol.pmvaction.resetOptimizer()
def updateCoord(self,*args):
if hasattr(self.epmv,'gui'):
mol = self.epmv.gui.current_mol
if hasattr(mol,'pmvaction'):
self.epmv.updateMolAtomCoord(mol,mol.pmvaction.idConf,types=mol.pmvaction.sObject)
mol.pmvaction.updateModellerCoord(mol.pmvaction.idConf,mol.mdl)
def doIt(self,*args):
# print args
pass
def cancel(self,*args):
self.close()
def Command(self,*args):
# print args
self._command(args)
return True
class ParameterScoringGui(uiadaptor):
_scorer = 'ad3Score'
_display = False
label = None
def setup(self,epmv,id=1005):
self.subdialog = True
self.block = True # special type for blender
self.title = "PyAutodock"
self.epmv = epmv
witdh=350
self.h = 320
self.w = 220
if id is not None :
id=id
else:
id = self.bid
self.BTN = {"rec":self._addElemt(id=id,name="Browse",width=50,height=10,
action=None,type="button"),
"lig":self._addElemt(id=id+1,name="Browse",width=50,height=10,
action=None,type="button"),
"ok":self._addElemt(id=id+2,name="Add Scorer",width=100,height=10,
action=self.setupScoring,type="button"),
"gScore":self._addElemt(id=id+3,name="Get Score",width=100,height=10,
action=self.getScore,type="button"),
"cancel":self._addElemt(id=id+4,name="Close",width=100,height=10,
action=self.cancel,type="button")
}
id = id + len(self.BTN)
self.LABEL_ID = {"rec":self._addElemt(id=id,label="Receptor",width=100,height=10),
"lig":self._addElemt(id=id+1,label="Ligand",width=100,height=10),
"score":self._addElemt(id=id+2,label="Type of score",width=100,height=10),
"scorer":self._addElemt(id=id+2,label="Available scorer",width=100,height=10),
}
id = id + len(self.LABEL_ID)
#txt input
self.TXT = {"rec":self._addElemt(id=id,name="Receptor",action=None,width=100,
value="hsg1:::;",type="inputStr",
variable=self.addVariable("str","hsg1:::;")),
"lig":self._addElemt(id=id+1,name="Ligand",action=None,width=100,
value="ind:::;",type="inputStr",
variable=self.addVariable("str","ind:::;"))
}
id = id + len(self.TXT)
self.scorertype = ['PyPairWise','ad3Score','ad4Score']
if C.cAD : #cAutodock is available
self.scorertype.append('c_ad3Score')
self.scorertype.append('PairWise')
self.scoreravailable = self.getScorerAvailable()
self.COMB_BOX = {"score":self._addElemt(id=id,name="Type of score",
value=self.scorertype,
width=60,height=10,action=self.setScorer,
variable=self.addVariable("int",0),
type="pullMenu",),
"scorer":self._addElemt(id=id+1,name="Available scorer",
value=self.scoreravailable,
width=60,height=10,action=self.setCurrentScorer,
variable=self.addVariable("int",0),
type="pullMenu",),
}
id = id + len(self.COMB_BOX)
self.CHECKBOXS ={"store":self._addElemt(id=id,name="Store",
width=100,height=10,
action=None,type="checkbox",icon=None,
variable=self.addVariable("int",0)),
"displayLabel":self._addElemt(id=id+1,name="Display Label",
width=100,height=10,
action=self.toggleDisplay,type="checkbox",icon=None,
variable=self.addVariable("int",0)),
"colorRec":self._addElemt(id=id+2,name="Color Rec",
width=100,height=10,
action=self.toggleColor,type="checkbox",icon=None,
variable=self.addVariable("int",0)),
"colorLig":self._addElemt(id=id+3,name="Color Lig",
width=100,height=10,
action=self.toggleColor,type="checkbox",icon=None,
variable=self.addVariable("int",0)),
"realtime":self._addElemt(id=id+4,name="Real time",width=100,height=10,
action=self.setRealtime,type="checkbox",icon=None,
variable=self.addVariable("int",0)),
}
id = id + len(self.CHECKBOXS)
self.setupLayout()
return True
def setupLayout(self):
self._layout=[]
#setup
self._layout.append([self.LABEL_ID["rec"],self.TXT["rec"]])
self._layout.append([self.LABEL_ID["lig"],self.TXT["lig"]])
self._layout.append([self.LABEL_ID["score"],self.COMB_BOX["score"]])
self._layout.append([self.BTN["ok"],])
#current scorer if any
self._layout.append([self.LABEL_ID["scorer"],self.COMB_BOX["scorer"]])
#option for the current score
for butk in list(self.CHECKBOXS.keys()):
self._layout.append([self.CHECKBOXS[butk],])
self._layout.append([self.BTN["gScore"],])
self._layout.append([self.BTN["cancel"],])
def CreateLayout(self):
self._createLayout()
return True
def setRealtime(self,*args):
if hasattr(self.epmv.mv,'energy'):
self.epmv.mv.energy.realTime = self.getBool(self.CHECKBOXS['realtime'])
def toggleDisplay(self,*args):
if hasattr(self.epmv.mv,'energy') :
display = self.getBool(self.CHECKBOXS['displayLabel'])
if self.label is None :
self.initDisplay()
self.epmv._toggleDisplay(self.label,display)
if not hasattr(self.epmv.mv.energy,'label'):
setattr(self.epmv.mv.energy, 'label', display)
else :
self.epmv.mv.energy.label = display
# if not hasattr(self.epmv.mv.energy,'label'):
# setattr(self.epmv.mv.energy, 'label', display)
# else :
# self.epmv.mv.energy.label = display
def toggleStore(self,*args):
store = self.getBool(self.CHECKBOXS['store'])
def toggleColor(self,*args):
if hasattr(self.epmv.mv,'energy') :
r=self.getBool(self.CHECKBOXS['colorRec'])
l=self.getBool(self.CHECKBOXS['colorLig'])
if hasattr(self.epmv.mv,'energy') :
if not hasattr(self.epmv.mv.energy,'color'):
setattr(self.epmv.mv.energy, 'color', [r,l])
else :
self.epmv.mv.energy.color = [r,l]
def getScore(self,*args):
if hasattr(self.epmv.mv,'energy'):
self.epmv.get_nrg_score(self.epmv.mv.energy)
def setRec(self):
pass
def setLig(self):
pass
def getScorerAvailable(self,*args):
if hasattr(self.epmv.mv,'energy'):
return list(self.epmv.mv.energy.data.keys())
else :
return []
def setCurrentScorer(self,*args):
self.scoreravailable = self.getScorerAvailable()
if self.scoreravailable :
name = self.scoreravailable[self.getLong(self.COMB_BOX["scorer"])]
self.epmv.mv.energy.current_scorer = self.epmv.mv.energy.data[name]
def setScorer(self,*args):
self._scorer = self.scorertype[self.getLong(self.COMB_BOX["score"])]
def setupScoring(self,*args):
#get Rec
rname = self.getString(self.TXT['rec'])
#get Lig
print(rname)
lname = self.getString(self.TXT['lig'])
print(lname)
#is this can be selection ? yep
#recSet=self.mv.select(rname,negate=False, only=True, xor=False,
# log=0, intersect=False)
recSet=self.epmv.mv.expandNodes(rname)
rec = recSet[0].top
#=self.epmv.mv.getMolFromName(rname)
ligSet=self.epmv.mv.expandNodes(lname)
lig = ligSet[0].top
#test lig and rec
scorer_name = rec.name+'-'+lig.name+'-'+self._scorer
if rec is not None and lig is not None:
if not hasattr(self.epmv.mv,'energy'):
self.epmv.mv.energy = C.EnergyHandler(self.epmv.mv)
self.getScorerAvailable()
self.epmv.mv.energy.add(recSet,ligSet,score_type=self._scorer)
self.addItemToPMenu(self.COMB_BOX["scorer"],scorer_name)
confNum = 1
for mol in [rec,lig]:
# check number of conformations available
current_confNum = len(mol.allAtoms[0]._coords) -1
mol.allAtoms.addConformation(mol.allAtoms.coords)
mol.cconformationIndex = len(mol.allAtoms[0]._coords) -1
self.toggleDisplay()
self.toggleColor()
self.setRealtime()
def initDisplay(self):
scene =self.epmv.helper.getCurrentScene()
#label
self.label = label = self.epmv.helper.newEmpty("label")
self.epmv.helper.addObjectToScene(scene,label)
self.epmv.helper.constraintLookAt(label)
listeName=["score","el","hb","vw","so"]
y=0.0
self.listeO=[]
for i,name in enumerate(listeName):
o=self.epmv.helper.Text(name,string=name+" : 0.00",pos=[0.,y,0.],
parent=label)
self.listeO.append(o)
y+=5.0
self.epmv.mv.energy.labels = self.listeO
#constraint the label to be oriented toward the persp camera
self.epmv.mv.energy.display = True
self.epmv.mv.energy.label = True
def cancel(self,*args):
self.close()
def Command(self,*args):
# print args
self._command(args)
return True
class Parameter_beadRibbons(uiadaptor):
def setup(self,epmv,id=None):
self.subdialog = True
self.block = True
self.title = "beadRibbons"
self.epmv = epmv
witdh=350
self.h = 250
self.w = 200
if id is not None :
id=id
else:
id = self.bid
#default value and parameters type
self.tapertypes=["sin","linear","cos"]
self.paramstype = {'quality':{"type":"inputInt","value":12},
'taperLength':{"type":"inputInt","value":6},
'taperType':{"type":"pullMenu","value":self.tapertypes},
'helixBeaded':{"type":"checkbox","value":1},
'helixWidth':{"type":"inputFloat","value":1.6},
'helixThick':{"type":"inputFloat","value":1},
'helixThickness':{"type":"inputFloat","value":0.20},
'helixBeadRadius':{"type":"inputFloat","value":0.32},
'helixColor1':{"type":"color","value":(1,1,1)},
'helixColor2':{"type":"color","value":(1,0,1)},
'helixBeadColor1':{"type":"color","value":(1,1,1)},
'helixBeadColor2':{"type":"color", "value":(1,1,1)},
'helixSideColor':{"type":"color","value":(1,1,1)},
'coilRadius':{"type":"inputFloat","value":0.1},
'coilColor':{"type":"color","value":(1,1,1)},
'turnRadius':{"type":"inputFloat","value":0.1},
'turnColor':{"type":"color","value":(0,0,1)},
'sheetBeaded':{"type":"checkbox","value":1},
'sheetWidth':{"type":"inputFloat","value":1.6},
'sheetBodyStartScale':{"type":"inputFloat","value":0.4},
'sheetThick':{"type":"checkbox","value":1},
'sheetThickness':{"type":"inputFloat","value":0.20},
'sheetBeadRadius':{"type":"inputFloat","value":0.32},
'sheetColor1':{"type":"color","value":(1,1,0)},
'sheetColor2':{"type":"color","value":(0,1,1)},
'sheetBeadColor1':{"type":"color","value":(1,1,1)},
'sheetBeadColor2':{"type":"color","value":(1,1,1)},
'sheetSideColor':{"type":"color","value":(1,1,1)},
'sheetArrowhead':{"type":"checkbox","value":1},
'sheetArrowheadWidth':{"type":"inputFloat","value":2.0},
'sheetArrowHeadLength':{"type":"inputInt","value":8},
}
#create the widget
#size order ???
self.PARAMS = {}
self.LABELS = {}
for key in self.paramstype :
self.PARAMS[key] = self._addElemt(name=key,
width=40,height=10,
action=self.SetPreferences,type=self.paramstype[key]["type"],
icon=None,
value = self.paramstype[key]["value"],
variable=self.addVar(self.paramstype[key]["type"],self.paramstype[key]["value"]))
self.LABELS[key] = self._addElemt(label=key,width=100)
self.BTN={}
self.BTN["ok"] = self._addElemt(name="Update Bead",action=self.SetPreferences,width=50,
type="button")
self.BTN["reset"] = self._addElemt(name="Reset to default",action=self.restorePreferences,width=50,
type="button")
self.BTN["close"] = self._addElemt(name="Close",action=self.close,width=50,
type="button")
self.setupLayout()
return True
def setupLayout(self):
#form layout for each SS types ?
self._layout = []
ordered = list(self.PARAMS.keys())
ordered.sort()
#frame=[]
i=0
if self.host != "blender24":
label=["helix","sheet","coil","turn","general"]
frame={}
elemframe={}
for l in label :
elemframe[l] = []
for key in ordered:
found = False
for l in label:
if key.find(l) != -1 :
elemframe[l].append([self.LABELS[key],self.PARAMS[key],])
found = True
break
if not found:
elemframe["general"].append([self.LABELS[key],self.PARAMS[key],])
for l in label :
frame = self._addLayout(name=l,elems=elemframe[l],collapse=True)
self._layout.append(frame)
else:
while i < len(ordered)-1:#in range(len(ordered)/2):
self._layout.append([self.LABELS[ordered[i]],self.PARAMS[ordered[i]],
self.LABELS[ordered[i+1]],self.PARAMS[ordered[i+1]],
self.LABELS[ordered[i+2]],self.PARAMS[ordered[i+2]]])
i = i + 3
# for key in ordered:
# self._layout.append([self.LABELS[key],self.PARAMS[key],])
# elemFrame=[]
# elemFrame.append([self.LOAD_BTN,self.LABEL_ID[0],self.LABEL_ID[1]])
# elemFrame.append([self.EDIT_TEXT,self.FETCH_BTN,self.COMB_BOX["pdbtype"]])
## elemFrame.append([self.LABEL_ID[2],self.COMB_BOX["mol"]])
#
# frame = self._addLayout(id=196,name="Get a Molecule",elems=elemFrame,collapse=False)
# self._layout.append(frame)
#
self._layout.append([self.BTN["reset"],])
self._layout.append([self.BTN["ok"],self.BTN["close"]])
def CreateLayout(self):
self._createLayout()
self.restorePreferences()
return True
def SetPreferences(self,*args):
#get the value
#could use a general getCommand on the elem
param={}
for key in self.PARAMS:
param[key] = self.getVal(self.PARAMS[key])
print(key,param[key])
#should I do it ? or wait for OK
#currentmol
if hasattr(self.epmv.gui,'current_mol'):
mol = self.epmv.gui.current_mol
self.epmv.mv.beadedRibbons(mol,redraw=0,createEvents=False,**param)
def restorePreferences(self,*args):
for key in self.paramstype :
self.setVal(self.PARAMS[key],self.paramstype[key]["value"])
def Command(self,*args):
# print args
self._command(args)
return True
from Pmv.pmvPalettes import AtomElements
from Pmv.pmvPalettes import DavidGoodsell, DavidGoodsellSortedKeys
from Pmv.pmvPalettes import RasmolAmino, RasmolAminoSortedKeys
from Pmv.pmvPalettes import Shapely
from Pmv.pmvPalettes import SecondaryStructureType
from Pmv.colorPalette import ColorPaletteNG,ColorPaletteFunctionNG
class Parameter_pmvPalette(uiadaptor):
def setup(self,epmv,id=None):
self.subdialog = True
self.block = True
self.title = "pmv Palette"
self.epmv = epmv
self.witdh=200
self.w = 200
self.h = 300
from mglutil.util.defaultPalettes import MolColors, Rainbow, RainbowSortedKey
c = 'Color palette chain number'
self.epmv.mv.colorByChains.palette = ColorPaletteFunctionNG(
'MolColors', MolColors, readonly=0, info=c,
lookupFunction = lambda x, length = len(RainbowSortedKey):\
x.number%length, sortedkeys = RainbowSortedKey)
chainPalette = {}
chainPaletteDefault = {}
for i,label in enumerate(self.epmv.mv.colorByChains.palette.labels):
chainPaletteDefault[label] = chainPalette[label] = self.epmv.mv.colorByChains.palette.ramp[i]
if id is not None :
id=id
else:
id = self.bid
self.defaultColor = {
"atoms": AtomElements.copy(),
"atomsDG":DavidGoodsell.copy(),
"amino":self.epmv.RasmolAminocorrected.copy(),
"aminoS":Shapely.copy(),
"ss":SecondaryStructureType.copy(),
"chain":chainPaletteDefault
}
self.listPalettes={
"atoms": ["atoms type",AtomElements],
"atomsDG":["atoms polarity type",DavidGoodsell],
"amino":["residue type",self.epmv.RasmolAminocorrected],
"aminoS":["residue shape type",Shapely],
"ss":["secondary structure",SecondaryStructureType],
"chain":["chains",chainPalette]
}
self.group={}
for key in self.listPalettes :
self.group[key] = {}
palette = self.listPalettes[key][1]
self.group[key]["title"] = self._addElemt(label=self.listPalettes[key][0],width=100)
self.group[key]["widget"] = {}
for name in palette:
pname = name
if key == "chain":
name = "ch"+name
widget = self._addElemt(name=name,
width=40,height=10,
action=self.SetColors,type="color",
icon=None,
value = palette[pname],
variable=self.addVar("color",palette[pname]))
label = self._addElemt(label=name,width=100)
self.group[key]["widget"][name] = [label,widget]
self.BTN={}
self.BTN["ok"] = self._addElemt(name="Set Color",action=self.SetColors,width=50,
type="button")
self.BTN["reset"] = self._addElemt(name="Reset to default",action=self.restoreColors,width=50,
type="button")
self.BTN["close"] = self._addElemt(name="Close",action=self.close,width=50,
type="button")
self.setupLayout()
return True
def setupLayout(self):
#form layout for each SS types ?
self._layout = []
ordered = ["atoms","atomsDG","amino","aminoS","ss","chain"]
# if self.host != "blender":
frame={}
elemframe={}
for l in ordered :
elemframe[l] = []
for key in ordered:
for name in self.group[key]["widget"]:
wi = self.group[key]["widget"][name][1]
la = self.group[key]["widget"][name][0]
elemframe[key].append([wi,la,])
frame = self._addLayout(name=self.listPalettes[key][0],
elems=elemframe[key],collapse=True,)
# type = "tab")
self._layout.append(frame)
# else:
# for key in ordered:
# title = self.group[key]["title"]
# self._layout.append([title,])
# for name in self.group[key]["widget"]:
# print key,name,name in self.group[key]["widget"]
# w = self.group[key]["widget"][name][1]
# l = self.group[key]["widget"][name][0]
# self._layout.append([l,w])
self._layout.append([self.BTN["reset"],])
self._layout.append([self.BTN["ok"],self.BTN["close"]])
def CreateLayout(self):
self._createLayout()
#self.restorePreferences()
return True
def SetColors(self,*args):
#get the value
#could use a general getCommand on the elem
ordered = ["atoms","atomsDG","amino","aminoS","ss","chain"]
fcolors = [self.epmv.mv.colorByAtomType,
self.epmv.mv.colorAtomsUsingDG,
self.epmv.mv.colorByResidueType,
self.epmv.mv.colorResiduesUsingShapely,
self.epmv.mv.colorBySecondaryStructure,
self.epmv.mv.colorByChains]#,
# self.epmv.mv.color,
# self.epmv.mv.colorByProperty]
for i,key in enumerate(ordered) :
palette = self.listPalettes[key][1]
for name in palette:
wname = name
if key == "chain" :
wname = "ch"+name
w=self.group[key]["widget"][wname][1]
color = self.getVal(w)
self.listPalettes[key][1][name] = color
lfction = None
lmenber = fcolors[i].palette.lookupMember
colorClass = ColorPaletteNG
if hasattr(fcolors[i].palette,"lookupFunction"):
lfction = fcolors[i].palette.lookupFunction
colorClass = ColorPaletteFunctionNG
fcolors[i].palette = colorClass(
self.listPalettes[key][0], self.listPalettes[key][1], readonly=0,
lookupFunction=lfction)
else :
fcolors[i].palette = colorClass(
self.listPalettes[key][0], self.listPalettes[key][1], readonly=0,
lookupMember=lmenber)
#need to update the palette attached to the MV commands
#self.epmv.gui.color(None)
def restoreColors(self,*args):
for key in self.defaultColor :
palette = self.defaultColor[key]
for name in palette:
pname = name
if key == "chain":
name = "ch"+name
w=self.group[key]["widget"][name][1]
self.setVal(w,palette[pname])
self.listPalettes[key][1][name] = palette[name]
def Command(self,*args):
# print args
self._command(args)
return True
class SavePanel(uiadaptor):
#savedialog dont work
def setup(self,epmv,id=None):
self.subdialog = True
self.block = True
self.epmv = epmv
self.title = "Save Current Molecule"#+self.mol.name
witdh=350
self.w = 200
self.h = 200
if id is not None :
id=id
else:
id = self.bid
self.id = id
#define the widget here too
self.BTN={}
#need a filename + browse button
self.filename = None
self._filename = self.addVariable("str","")
self.FILE = self._addElemt(name="file",action=None,width=100,
value="",type="inputStr",variable=self._filename)
self.BTN["browse"] = self._addElemt(name="Browse",width=40,height=10,
action=self.browse,type="button")#self.buttonBrowse
#need a check box for transfrm + pullDown menu of possible transformation node ie spline bones..
self.BTN["transf"] = self._addElemt(name="Apply Transformation from ",width=120,height=10,
action=None,type="checkbox",icon=None,
variable=self.addVariable("int",0))
self.sObject = ["cpk","lines","bones","spline"]
self.COMB_BOX = self._addElemt(name="Object",
value=self.sObject,
width=60,height=10,action=None,
variable=self.addVariable("int",0),
type="pullMenu",)
self.BTN["save"] = self._addElemt(name="Save",width=40,height=10,
action=self.save,type="button")
self.BTN["cancel"] = self._addElemt(name="Cancel",width=40,height=10,
action=self.close,type="button")
self.setupLayout()
def setupLayout(self):
#form layout for each SS types ?
self._layout = []
self._layout.append([self.FILE,])#self.BTN["browse"]])
self._layout.append([self.BTN["transf"],self.COMB_BOX])
self._layout.append([self.BTN["save"],self.BTN["cancel"]])
def browse_cb(self,filename):
self.setVal(self.FILE,filename)
self.filename = filename
def browse(self,*args):
self.saveDialog(label="choose a file",callback=self.browse_cb)
def save(self,*args):
self.mol = self.epmv.gui.current_mol
#get the filename
filename = self.getVal(self.FILE)
if not filename :
filename = self.filename
#get if transform and the mode of transform
transform = self.getVal(self.BTN["transf"])
if transform :
mode = self.sObject[self.getLong(self.COMB_BOX)]
#do the transform
self.epmv.updateMolAtomCoord(self.mol,0,types=mode)
self.epmv.mv.writePDB(self.mol,filename=filename)
self.drawMessage(message=self.mol.name+" saved to :\n"+filename)
self.close()
def CreateLayout(self):
self._createLayout()
#self.restorePreferences()
return True
def Command(self,*args):
# print args
self._command(args)
return True
class ApplyTransformationPanel(uiadaptor):
#savedialog dont work
def setup(self,epmv,id=None):
self.subdialog = True
self.block = True
self.epmv = epmv
self.title = "Apply Modified Coordinates"#+self.mol.name
# self.SetTitle(self.title)
witdh=350
self.h=130
self.w=300
if id is not None :
id=id
else:
id = self.bid
self.id = id
#define the widget here too
self.BTN={}
#need a filename + browse button
self.BTN["transf"] = self._addElemt(label="From :",
width=40,height=10)
self.sObject = ["cpk","lines","bones","spline"]#pointsClouds ?
self.COMB_BOX = self._addElemt(name="Object",
value=self.sObject,
width=60,height=10,action=None,
variable=self.addVariable("int",0),
type="pullMenu",)
self.BTN["ok"] = self._addElemt(name="Ok",width=40,height=10,
action=self.transform,type="button")
self.BTN["cancel"] = self._addElemt(name="Cancel",width=40,height=10,
action=self.close,type="button")
self.LABEL = self._addElemt(label="Transform the actual PDB coordinates",width=100)
self.setupLayout()
def setupLayout(self):
#form layout for each SS types ?
self._layout = []
self._layout.append([self.LABEL,])
self._layout.append([self.BTN["transf"],self.COMB_BOX])
self._layout.append([self.BTN["ok"],self.BTN["cancel"]])
def transform(self,*args):
self.mol = self.epmv.gui.current_mol
#get the filename
mode = self.sObject[self.getLong(self.COMB_BOX)]
#do the transform
self.epmv.updateMolAtomCoord(self.mol,0,types=mode)
self.drawMessage(message=self.mol.name+" transformed from "+mode+"!\n")
self.close()
def CreateLayout(self):
self._createLayout()
#self.restorePreferences()
return True
def Command(self,*args):
# print args
self._command(args)
return True
class BindGeomToMol(uiadaptor):
#savedialog dont work
def setup(self,epmv,id=None):
self.subdialog = True
self.block = True
self.epmv = epmv
self.title = "Bind Polygon to current Molecule"#+self.mol.name
# self.SetTitle(self.title)
witdh=350
self.h=130
self.w=300
if id is not None :
id=id
else:
id = self.bid
self.id = id
#define the widget here too
self.BTN={}
#need a filename + browse button
self.BTN["bind"] = self._addElemt(label="Polygon Name",
width=40,height=10)
self._polyname= self.addVariable("str","")
self.NAME = self._addElemt(name="polyname",action=None,width=100,
value="",type="inputStr",variable=self._polyname)
self.BTN["ok"] = self._addElemt(name="Ok",width=40,height=10,
action=self.bind,type="button")
self.BTN["cancel"] = self._addElemt(name="Cancel",width=40,height=10,
action=self.close,type="button")
self.LABEL = self._addElemt(label="Bind Polygon to current molecule",width=100)
self.setupLayout()
def setupLayout(self):
#form layout for each SS types ?
self._layout = []
self._layout.append([self.LABEL,])
self._layout.append([self.BTN["bind"],self.NAME])
self._layout.append([self.BTN["ok"],self.BTN["cancel"]])
def bind(self,*args):
self.mol = self.epmv.gui.current_mol
#get the object name
name = self.getString(self.NAME)
#rule for binded geometry name: b_name
obj = self.epmv.helper.getObject(name)
#check if already exist in geomContainer.
if name in list(self.mol.geomContainer.geoms.keys()):
g = self.mol.geomContainer.geoms["b_"+name]
else :
#create the indexed polygon
from DejaVu.IndexedPolygons import IndexedPolygons
g=IndexedPolygons(name="b_"+name)
#update g
mesh=self.epmv.helper.getMesh(obj)
#obj need to be triangulate
#self.epmv.helper.triangulate(mesh)
f,v,n = self.epmv.helper.DecomposeMesh(obj,edit=False,copy=False,tri=True,transform=True)
#update dejaVu geometry
# poly = self.epmv.helper.createsNmesh("b_"+name,v,None,f)
# self.epmv.helper.addObjectToScene(None,poly[0])
g.Set(vertices=v,faces=f)
#do the binding
self.epmv.mv.bindGeomToMolecularFragment(g, self.mol.allAtoms)
self.epmv._addObjToGeom([obj,],g)
#add it to the main combo_box if not already there
self.epmv.gui.updateCGeomList()
self.drawMessage(message=name+" binded to "+self.mol.name+"!\n")
self.close()
def CreateLayout(self):
self._createLayout()
#self.restorePreferences()
return True
def Command(self,*args):
# print args
self._command(args)
return True