Changeset 3297
- Timestamp:
- Feb 27, 2018 4:25:17 PM (4 years ago)
- Location:
- trunk
- Files:
-
- 3 edited
-
GSASIIphsGUI.py (modified) (7 diffs)
-
GSASIIspc.py (modified) (17 diffs)
-
GSASIIstrMath.py (modified) (6 diffs)
Legend:
- Unmodified
- Added
- Removed
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trunk/GSASIIphsGUI.py
r3296 r3297 118 118 tableSizer.Add(text,0,WACV) 119 119 text = wx.StaticText(self.panel,label=' (%s) '%(self.names[j])) 120 if self.spins[j+ic*lentable] < 0 or Red: 121 text.SetForegroundColour('Red') 120 try: 121 if self.spins[j+ic*lentable] < 0 or Red: 122 text.SetForegroundColour('Red') 123 except IndexError: 124 print(self.spins,j,ic,lentable,self.names[j]) 122 125 tableSizer.Add(text,0,WACV) 123 126 if not j%2: … … 440 443 def OnMag(event): 441 444 self.ifMag = mag.GetValue() 445 wx.CallAfter(self.Draw) 442 446 443 447 def OnConstr(event): 444 448 self.ifConstr = constr.GetValue() 445 449 450 def OnBNSlatt(event): 451 Obj = event.GetEventObject() 452 BNSlatt = Obj.GetValue() 453 SGData['BNSlattsym'] = [BNSlatt,BNSsym[BNSlatt]] 454 self.Trans = G2spc.ApplyBNSlatt(SGData,SGData['BNSlattsym']) 455 wx.CallAfter(self.Draw) 456 457 SGData = self.Phase['General']['SGData'] 446 458 self.panel.Destroy() 447 459 self.panel = wx.Panel(self) … … 509 521 constr.Bind(wx.EVT_CHECKBOX,OnConstr) 510 522 mainSizer.Add(constr,0,WACV) 511 523 if self.ifMag: 524 GenSym,GenFlg,BNSsym = G2spc.GetGenSym(SGData) 525 BNSizer = wx.BoxSizer(wx.HORIZONTAL) 526 BNSizer.Add(wx.StaticText(self.panel,label=' BNS lattice:'),0,WACV) 527 BNS = wx.ComboBox(self.panel,value=SGData['BNSlattsym'][0],choices=list(BNSsym.keys()),style=wx.CB_READONLY|wx.CB_DROPDOWN) 528 BNS.Bind(wx.EVT_COMBOBOX,OnBNSlatt) 529 BNSizer.Add(BNS,0,WACV) 530 mainSizer.Add(BNSizer,0,WACV) 512 531 TestBtn = wx.Button(self.panel,-1,"Test") 513 532 TestBtn.Bind(wx.EVT_BUTTON, OnTest) … … 1820 1839 OprNames = G2spc.GenMagOps(SGData)[0] 1821 1840 else: 1822 if not len(GenSym) or SGData['SGGray'] :1841 if not len(GenSym) or SGData['SGGray'] or '(' in MagSym: #not if BNS centered either 1823 1842 magSizer.Add(wx.StaticText(General,label=' No spin inversion allowed'),0,WACV) 1824 1843 OprNames,SpnFlp = G2spc.GenMagOps(SGData) … … 2257 2276 if generalData['Type'] == 'magnetic': 2258 2277 if not generalData['SGData']['SGFixed']: 2259 GenSym,GenFlg = G2spc.GetGenSym(generalData['SGData'])2278 GenSym,GenFlg,BNSsym = G2spc.GetGenSym(generalData['SGData']) 2260 2279 generalData['SGData']['GenSym'] = GenSym 2261 2280 generalData['SGData']['GenFlg'] = GenFlg … … 2326 2345 finally: 2327 2346 dlg.Destroy() 2328 SGData['GenSym'],SGData['GenFlg'] = G2spc.GetGenSym(SGData)2347 SGData['GenSym'],SGData['GenFlg'],BNSsym = G2spc.GetGenSym(SGData) 2329 2348 SGData['MagSpGrp'] = G2spc.MagSGSym(SGData) 2330 2349 SGData['OprNames'],SGData['SpnFlp'] = G2spc.GenMagOps(SGData) … … 2732 2751 if not SGData['SGGray']: 2733 2752 CSI = G2spc.GetCSpqinel(SytSym,SpnFlp,dupDir) 2734 print (SytSym,Nop,SpnFlp[Nop],CSI,dupDir)2753 # print (SytSym,Nop,SpnFlp[Nop],CSI,dupDir) 2735 2754 for i in range(3): 2736 2755 ci = i+colM -
trunk/GSASIIspc.py
r3295 r3297 62 62 * 'SSGKl': default internal (Kl) part of supersymmetry point group; modified 63 63 in supersymmetry stuff depending on chosen modulation vector for Mono & Ortho 64 * 'BNSlattsym': BNS lattice symbol & cenering op - used for magnetic structures 64 65 65 66 """ … … 84 85 SGData['SGUniq'] = UniqSym[SGInfo[3]+1] 85 86 SGData['SGFixed'] = False 86 if SGData['SGLatt'] == 'P':87 SGData['SGCen'] = np.array(([0,0,0],))88 elif SGData['SGLatt'] == 'A':89 SGData['SGCen'] = np.array(([0,0,0],[0,.5,.5]))90 elif SGData['SGLatt'] == 'B':91 SGData['SGCen'] = np.array(([0,0,0],[.5,0,.5]))92 elif SGData['SGLatt'] == 'C':93 SGData['SGCen'] = np.array(([0,0,0],[.5,.5,0,]))94 elif SGData['SGLatt'] == 'I':95 SGData['SGCen'] = np.array(([0,0,0],[.5,.5,.5]))96 elif SGData['SGLatt'] == 'F':97 SGData['SGCen'] = np.array(([0,0,0],[0,.5,.5],[.5,0,.5],[.5,.5,0,]))98 elif SGData['SGLatt'] == 'R':99 SGData['SGCen'] = np.array(([0,0,0],[1./3.,2./3.,2./3.],[2./3.,1./3.,1./3.]))100 87 SGData['SGOps'] = [] 101 88 SGData['SGGen'] = [] 102 SGData['SGSpin'] = []103 89 for i in range(SGInfo[5]): 104 90 Mat = np.array(SGInfo[6][i]) … … 107 93 if 'array' in str(type(SGInfo[8])): #patch for old fortran bin? 108 94 SGData['SGGen'].append(int(SGInfo[8][i])) 109 SGData['SGSpin'].append(1) 110 if SGData['SGLaue'] == '2/m' and SGData['SGLatt'] != 'P' and '/' in SGData['SpGrp']: 111 SGData['SGSpin'].append(1) #fix bug in fortran 112 if 'F' in SGData['SpGrp']: 113 SGData['SGSpin'] += [1,1,1,1] 114 elif 'R' in SGData['SpGrp']: 115 SGData['SGSpin'] += [1,1,1] 116 elif SGData['SpGrp'][0] in ['A','B','C','I']: 117 SGData['SGSpin'] += [1,] 95 SGData['BNSlattsym'] = [LattSym[SGInfo[2]-1],[0,0,0]] 96 lattSpin = [] 97 if SGData['SGLatt'] == 'P': 98 SGData['SGCen'] = np.array(([0,0,0],)) 99 elif SGData['SGLatt'] == 'A': 100 SGData['SGCen'] = np.array(([0,0,0],[0,.5,.5])) 101 lattSpin += [1,] 102 elif SGData['SGLatt'] == 'B': 103 SGData['SGCen'] = np.array(([0,0,0],[.5,0,.5])) 104 lattSpin += [1,] 105 elif SGData['SGLatt'] == 'C': 106 SGData['SGCen'] = np.array(([0,0,0],[.5,.5,0,])) 107 lattSpin += [1,] 108 elif SGData['SGLatt'] == 'I': 109 SGData['SGCen'] = np.array(([0,0,0],[.5,.5,.5])) 110 lattSpin += [1,] 111 elif SGData['SGLatt'] == 'F': 112 SGData['SGCen'] = np.array(([0,0,0],[0,.5,.5],[.5,0,.5],[.5,.5,0,])) 113 lattSpin += [1,1,1,1] 114 elif SGData['SGLatt'] == 'R': 115 SGData['SGCen'] = np.array(([0,0,0],[1./3.,2./3.,2./3.],[2./3.,1./3.,1./3.])) 116 lattSpin += [1,1,] 117 118 # if SGData['SGLaue'] == '2/m' and SGData['SGLatt'] != 'P' and '/' in SGData['SpGrp']: 119 # SGData['SGSpin'].append(1) #fix bug in fortran 120 # if 'F' in SGData['SpGrp']: 121 # SGData['SGSpin'] += [1,1,1,1] 122 # elif 'R' in SGData['SpGrp']: 123 # SGData['SGSpin'] += [1,1,1] 124 # elif SGData['SpGrp'][0] in ['A','B','C','I']: 125 # SGData['SGSpin'] += [1,] 126 118 127 if SGData['SGInv']: 119 128 if SGData['SGLaue'] in ['-1','2/m','mmm']: … … 196 205 SGData['SGPolax'] = SGpolar(SGData) 197 206 SGData['SGPtGrp'],SGData['SSGKl'] = SGPtGroup(SGData) 207 208 if SGData['SGLatt'] == 'R': 209 if SGData['SGPtGrp'] in ['3']: 210 SGData['SGSpin'] = lattSpin+[1,] 211 else: 212 SGData['SGSpin'] = lattSpin+[1,1,1,] 213 214 215 else: 216 if SGData['SGPtGrp'] in ['1','3']: 217 SGData['SGSpin'] = lattSpin 218 elif SGData['SGPtGrp'] in ['-1','2','m','4','-4','-3','312','321','3m1','31m','6','-6','432','-43m',]: 219 SGData['SGSpin'] = lattSpin+[1,] 220 elif SGData['SGPtGrp'] in ['2/m','4/m','422','4mm','-42m','-4m2','-3m1','-31m', 221 '6/m','622','6mm','-6m2','-62m',]: 222 SGData['SGSpin'] = lattSpin+[1,1,] 223 elif SGData['SGPtGrp'] in ['3',]: 224 SGData['SGSpin'] = lattSpin+[1,1,1,1,] 225 else: #'222'-'mmm','4/mmm','6/mmm' 226 SGData['SGSpin'] = lattSpin+[1,1,1,] 227 198 228 return SGInfo[-1],SGData 199 229 … … 382 412 SGText = [] 383 413 SGText.append(' Space Group: '+SGData['SpGrp']) 384 if SGData ['SGGray']: SGText[-1] += " 1'"414 if SGData.get('SGGray',False): SGText[-1] += " 1'" 385 415 CentStr = 'centrosymmetric' 386 416 if not SGData['SGInv']: … … 668 698 UsymOp.append(' m110 ') 669 699 OprFlg.append(24) 670 ncv = len(SGData['SGCen']) 671 if ncv > 1: 672 for icv in range(ncv): 673 if SGData['SpGrp'] in ['F d d 2','F d 2 d','F 2 d d','F d d d']: 674 break 675 if 'F' in SGData['SpGrp'] and SGData['SGSys'] == 'cubic': 676 break 677 if icv: 678 if SGData['SGCen'][icv][0] == 0.5: 679 if SGData['SGCen'][icv][1] == 0.5: 680 if SGData['SGCen'][icv][2] == 0.5: 681 if not SGData['SpGrp'] in ['I 41/a','I 41 m d', 682 'I 41 c d','I -4 2 d','I -4 3 d', 683 'I a 3 d','I a -3 d','I b 3 d','I b -3 d']: 684 UsymOp.append(' Icen ') 685 else: 686 UsymOp.append(' Ccen ') 687 else: 688 UsymOp.append(' Bcen ') 689 elif SGData['SGCen'][icv][1] == 0.5: 690 UsymOp.append(' Acen ') 691 return UsymOp,OprFlg 700 701 if 'P' in SGData['SGLatt']: 702 if SGData['SGSys'] == 'triclinic': 703 BNSsym = {'P':[0,0,0],'P(a)':[.5,0,0],'P(b)':[0,.5,0],'P(c)':[0,0,.5]} 704 elif SGData['SGSys'] == 'monoclinic': 705 BNSsym = {'P':[0,0,0],'P(a)':[.5,0,0],'P(b)':[0,.5,0],'P(c)':[0,0,.5]} 706 if SGData['SGUniq'] == 'a': 707 BNSsym.update({'P(B)':[.5,0,.5],'P(C)':[.5,.5,0]}) 708 elif SGData['SGUniq'] == 'b': 709 BNSsym.update({'P(A)':[.5,.5,0],'P(C)':[0,.5,.5]}) 710 elif SGData['SGUniq'] == 'c': 711 BNSsym.update({'P(A)':[0,.5,.5],'P(B)':[.5,0,.5]}) 712 elif SGData['SGSys'] == 'orthorhombic': 713 BNSsym = {'P':[0,0,0],'P(a)':[.5,0,0],'P(b)':[0,.5,0],'P(c)':[0,0,.5], 714 'P(A)':[0,.5,.5],'P(B)':[.5,0,.5],'P(C)':[.5,.5,0],'P(I)':[.5,.5,.5]} 715 elif SGData['SGSys'] == 'tetragonal': 716 BNSsym = {'P':[0,0,0],'P(c)':[0,0,.5],'P(C)':[.5,.5,0],'P(I)':[.5,.5,.5]} 717 elif SGData['SGSys'] in ['trigonal','hexagonal']: 718 BNSsym = {'P':[0,0,0],'P(c)':[0,0,.5]} 719 elif SGData['SGSys'] == 'cubic': 720 BNSsym = {'P':[0,0,0],'P(I)':[.5,.5,.5]} 721 722 elif 'A' in SGData['SGLatt']: 723 if SGData['SGSys'] == 'monoclinic': 724 BNSsym = {'A':[0,0,0],} 725 if SGData['SGUniq'] == 'b': 726 BNSsym.update({'A(a)':[.5,0,0],'A(c)':[0,0,.5]}) 727 elif SGData['SGUniq'] == 'c': 728 BNSsym.update({'A(a)':[.5,0,0],'A(b)':[0,.5,0]}) 729 elif SGData['SGSys'] == 'orthorhombic': 730 BNSsym = {'A':[0,0,0],'A(a)':[.5,0,0],'A(b)':[0,.5,0],'A(c)':[0,0,.5], 731 'A(B)':[.5,0,.5],'A(C)':[.5,.5,0]} 732 733 elif 'B' in SGData['SGLatt']: 734 if SGData['SGSys'] == 'monoclinic': 735 BNSsym = {'B':[0,0,0],} 736 if SGData['SGUniq'] == 'a': 737 BNSsym.update({'B(b)':[0,.5,0],'B(c)':[0,0,.5]}) 738 elif SGData['SGUniq'] == 'c': 739 BNSsym.update({'B(a)':[.5,0,0],'B(b)':[0,.5,0]}) 740 elif SGData['SGSys'] == 'orthorhombic': 741 BNSsym = {'B':[0,0,0],'B(a)':[.5,0,0],'B(b)':[0,.5,0],'B(c)':[0,0,.5], 742 'B(A)':[0,.5,.5],'B(C)':[.5,.5,0]} 743 744 elif 'C' in SGData['SGLatt']: 745 if SGData['SGSys'] == 'monoclinic': 746 BNSsym = {'C':[0,0,0],} 747 if SGData['SGUniq'] == 'a': 748 BNSsym.update({'C(b)':[0,.5,.0],'C(c)':[0,0,.5]}) 749 elif SGData['SGUniq'] == 'b': 750 BNSsym.update({'C(a)':[.5,0,0],'C(c)':[0,0,.5]}) 751 elif SGData['SGSys'] == 'orthorhombic': 752 BNSsym = {'C':[0,0,0],'C(a)':[.5,0,0],'C(b)':[0,.5,0],'C(c)':[0,0,.5], 753 'C(A)':[0,.5,.5],'C(B)':[.5,0,.5]} 754 755 elif 'I' in SGData['SGLatt']: 756 if SGData['SGSys'] in ['monoclinic','orthorhombic']: 757 BNSsym = {'I':[0,0,0],'I(a)':[.5,0,0],'I(b)':[0,.5,0],'I(c)':[0,0,.5]} 758 elif SGData['SGSys'] == 'tetragonal': 759 BNSsym = {'I':[0,0,0],'I(c)':[0,0,.5]} 760 elif SGData['SGSys'] == 'cubic': 761 BNSsym = {'I':[0,0,0]} 762 763 elif 'F' in SGData['SGLatt']: 764 if SGData['SGSys'] in ['monoclinic','orthorhombic','cubic']: 765 BNSsym = {'F':[0,0,0],'F(S)':[.5,.5,.5]} 766 767 elif 'R' in SGData['SGLatt']: 768 BNSsym = {'R':[0,0,0],'R(I)':[0,0,.5]} 769 return UsymOp,OprFlg,BNSsym 770 771 def ApplyBNSlatt(SGData,BNSlatt): 772 Tmat = np.eye(3) 773 BNS = BNSlatt[0] 774 A = np.array(BNSlatt[1]) 775 SGCen = SGData['SGCen'] 776 if '(a)' in BNS: 777 Tmat[0,0] = 2.0 778 elif '(b)' in BNS: 779 Tmat[1,1] = 2.0 780 elif '(c)' in BNS: 781 Tmat[2,2] = 2.0 782 elif '(A)' in BNS: 783 Tmat[0,0] = 2.0 784 elif '(B)' in BNS: 785 Tmat[1,1] = 2.0 786 elif '(C)' in BNS: 787 Tmat[2,2] = 2.0 788 elif '(I)' in BNS: 789 Tmat *= 2.0 790 elif '(S)' in BNS: 791 SGData['SGSpin'][-1] = -1 792 SGData['SGSpin'] += [-1,-1,-1,] 793 Tmat *= 2.0 794 SGData['SGSpin'].append(-1) 795 if 'P' not in BNS: 796 SGData['SGSpin'].append(-1) 797 C = SGCen+A 798 SGData['SGCen'] = np.vstack((SGCen,C))%1. 799 return Tmat 692 800 693 801 def CheckSpin(isym,SGData): … … 734 842 SGLaue = SGData['SGLaue'] 735 843 SpnFlp = SGData['SGSpin'] 844 # print('SpnFlp',SpnFlp) 736 845 GenSym = SGData['GenSym'] 737 846 SGPtGrp = SGData['SGPtGrp'] … … 745 854 magSym[1] += "'" 746 855 SGData['MagPtGp'] += "'" 747 if magSym[0] in ['A','B','C','I'] and SGData['SpGrp'] != 'I 41/a': 748 if SpnFlp[1] < 0: 749 magSym[0] += '(P)' 856 elif SGLaue in ['2/m','4/m','6/m']: #all ok 857 Uniq = {'a':1,'b':2,'c':3,'':1} 858 id = [0,1] 859 if len(magSym) > 2: 860 id = [0,Uniq[SGData['SGUniq']]] 861 sym = magSym[id[1]].split('/') 862 Ptsym = SGLaue.split('/') 863 if len(GenSym) == 3: 864 for i in [0,1,2]: 865 if SpnFlp[i] < 0: 866 sym[i] += "'" 867 Ptsym[i] += "'" 868 else: 869 for i in range(len(GenSym)): 870 if SpnFlp[i] < 0: 871 sym[i] += "'" 872 Ptsym[i] += "'" 873 SGData['MagPtGp'] = '/'.join(Ptsym) 874 magSym[id[1]] = '/'.join(sym) 750 875 elif SGPtGrp in ['mmm','mm2','m2m','2mm','222']: 751 876 SGData['MagPtGp'] = '' … … 755 880 magSym[i+1] += "'" 756 881 SGData['MagPtGp'] += "'" 757 if len(GenSym) > 3:758 if magSym[0] == 'F':759 if SpnFlp[3]+SpnFlp[4]+SpnFlp[5] < 0:760 if SpnFlp[3] > 0:761 magSym[0] += '(A)'762 elif SpnFlp[4] > 0:763 magSym[0] += '(B)'764 elif SpnFlp[5] > 0:765 magSym[0] += '(C)'766 else:767 if SpnFlp[3] < 0:768 magSym[0] += '(P)'769 882 elif SGLaue == '6/mmm': #ok 883 magPtGp = list(SGPtGrp) 770 884 if len(GenSym) == 2: 771 magPtGp = ['6','m','m']772 885 for i in [0,1]: 773 886 if SpnFlp[i] < 0: … … 796 909 SGData['MagPtGp'] = ''.join(magPtGp) 797 910 elif SGLaue == '4/mmm': 911 magPtGp = list(SGPtGrp) 798 912 if len(GenSym) == 2: 799 magPtGp = ['4','m','m']800 913 for i in [0,1]: 801 914 if SpnFlp[i] < 0: … … 823 936 magSym[1] = '/'.join(sym) 824 937 magPtGp[0] = '/'.join(Ptsym) 825 if SpnFlp[3] < 0:826 magSym[0] += '(P)'827 938 else: 828 939 for i in [0,1]: … … 831 942 if SpnFlp[0]*SpnFlp[1] < 0: 832 943 magSym[1] += "'" 833 if SpnFlp[2] < 0:834 magSym[0] += '(P)'835 944 SGData['MagPtGp'] = ''.join(magPtGp) 836 elif SGLaue in ['2/m','4/m','6/m']: #all ok837 Uniq = {'a':1,'b':2,'c':3,'':1}838 id = [0,1]839 if len(magSym) > 2:840 id = [0,Uniq[SGData['SGUniq']]]841 sym = magSym[id[1]].split('/')842 Ptsym = SGLaue.split('/')843 if len(GenSym) == 3:844 for i in [0,1,2]:845 if SpnFlp[i] < 0:846 if i == 2:847 magSym[0] += '(P)'848 else:849 sym[i] += "'"850 Ptsym[i] += "'"851 else:852 for i in range(len(GenSym)):853 if SpnFlp[i] < 0:854 if i and magSym[0] in ['A','B','C','I'] and SGData['SpGrp'] != 'I 41/a':855 magSym[0] += '(P)'856 else:857 sym[i] += "'"858 Ptsym[i] += "'"859 SGData['MagPtGp'] = '/'.join(Ptsym)860 magSym[id[1]] = '/'.join(sym)861 945 elif SGLaue in ['3','3m1','31m']: #ok 862 # GSASIIpath.IPyBreak()863 946 Ptsym = list(SGLaue) 864 947 if len(GenSym) == 1: #all ok … … 918 1001 elif SGData['SGPtGrp'] == '23' and len(magSym): 919 1002 SGData['MagPtGp'] = '23' 920 if SpnFlp[0] < 0:921 magSym[0] += '(P)'922 1003 elif SGData['SGPtGrp'] == 'm3': 923 1004 SGData['MagPtGp'] = "m3" … … 927 1008 SGData['MagPtGp'] = "m'3'" 928 1009 if SpnFlp[1] < 0: 929 magSym[0] += '(P)'930 1010 if not 'm' in magSym[1]: #only Ia3 931 1011 magSym[1].strip("'") … … 938 1018 magSym[3] += "'" 939 1019 Ptsym[1] += "'" 940 if SpnFlp[1] < 0:941 magSym[0] += '(P)'942 1020 SGData['MagPtGp'] = '3'.join(Ptsym) 943 1021 elif SGData['SGPtGrp'] == 'm-3m': … … 958 1036 magSym[3] += "'" 959 1037 Ptsym[2] += "'" 960 if SpnFlp[2] < 0:961 magSym[0] += '(P)'962 1038 SGData['MagPtGp'] = ''.join(Ptsym) 963 1039 # print SpnFlp 1040 magSym[0] = SGData.get('BNSlattsym',[SGData['SGLatt'],[0,0,0]])[0] 964 1041 return ' '.join(magSym) 965 1042 … … 2102 2179 else: 2103 2180 csi = CSxinel[indx[3]] #Q 2104 print(opr,SpnFlp[dupDir[opr]],indx,csi,CSI)2181 # print(opr,SpnFlp[dupDir[opr]],indx,csi,CSI) 2105 2182 if not len(csi): 2106 2183 return [[0,0,0],[0.,0.,0.]] -
trunk/GSASIIstrMath.py
r3268 r3297 689 689 if parmDict[pfx+'isMag']: #TODO: fix the math - mag moments now along crystal axes 690 690 Mag = np.sqrt(np.sum(Gdata**2,axis=0)) #magnitude of moments for uniq atoms 691 # Mag = np.sqrt(np.inner(np.inner(Gdata.T,G),Gdata.T))692 691 Gdata = np.where(Mag>0.,Gdata/Mag,0.) #normalze mag. moments 693 # Gdata = np.inner(Bmat,Gdata.T) #convert to crystal space694 692 Gdata = np.inner(Gdata.T,SGMT).T #apply sym. ops. 695 693 if SGData['SGInv'] and not SGData['SGFixed']: … … 697 695 Gdata = np.hstack([Gdata for icen in range(Ncen)]) #dup over cell centering 698 696 Gdata = SGData['MagMom'][nxs,:,nxs]*Gdata #flip vectors according to spin flip * det(opM) 699 # Gdata = np.inner(Amat,Gdata.T) #convert back to cart. space MXYZ, Natoms, NOps*Inv*Ncen700 # Gdata = np.swapaxes(Gdata,1,2) # put Natoms last701 697 Mag = np.tile(Mag[:,nxs],len(SGMT)*Ncen).T 702 698 if SGData['SGInv'] and not SGData['SGFixed']: … … 1308 1304 SGInv = SGData['SGInv'] 1309 1305 SGMT = np.array([ops[0].T for ops in SGData['SGOps']]) 1306 Ncen = len(SGData['SGCen']) 1307 Nops = len(SGMT)*Ncen*(1+SGData['SGInv']) 1310 1308 SSGMT = np.array([ops[0].T for ops in SSGData['SSGOps']]) 1311 1309 SSGT = np.array([ops[1] for ops in SSGData['SSGOps']]) … … 1313 1311 BLtables = calcControls['BLtables'] 1314 1312 MFtables = calcControls['MFtables'] 1313 Amat,Bmat = G2lat.Gmat2AB(G) 1315 1314 Flack = 1.0 1316 1315 if not SGData['SGInv'] and 'S' in calcControls[hfx+'histType'] and phfx+'Flack' in parmDict: … … 1320 1319 if not Xdata.size: #no atoms in phase! 1321 1320 return 1321 1322 if parmDict[pfx+'isMag']: #TODO: fix the math - mag moments now along crystal axes 1323 Mag = np.sqrt(np.sum(Gdata**2,axis=0)) #magnitude of moments for uniq atoms 1324 Gdata = np.where(Mag>0.,Gdata/Mag,0.) #normalze mag. moments 1325 Gdata = np.inner(Gdata.T,SGMT).T #apply sym. ops. 1326 if SGData['SGInv'] and not SGData['SGFixed']: 1327 Gdata = np.hstack((Gdata,-Gdata)) #inversion if any 1328 Gdata = np.hstack([Gdata for icen in range(Ncen)]) #dup over cell centering 1329 Gdata = SGData['MagMom'][nxs,:,nxs]*Gdata #flip vectors according to spin flip * det(opM) 1330 Mag = np.tile(Mag[:,nxs],len(SGMT)*Ncen).T 1331 if SGData['SGInv'] and not SGData['SGFixed']: 1332 Mag = np.repeat(Mag,2,axis=0) #Mag same shape as Gdata 1333 1334 1322 1335 waveTypes,FSSdata,XSSdata,USSdata,MSSdata = GetAtomSSFXU(pfx,calcControls,parmDict) 1323 1336 ngl,nWaves,Fmod,Xmod,Umod,Mmod,glTau,glWt = G2mth.makeWaves(waveTypes,FSSdata,XSSdata,USSdata,MSSdata,Mast) … … 1383 1396 Tuij = np.where(HbH<1.,np.exp(HbH),1.0) 1384 1397 Tcorr = np.reshape(Tiso,Tuij.shape)*Tuij*Mdata*Fdata/Uniq.shape[1] #refBlk x ops x atoms 1385 if 'T' in calcControls[hfx+'histType']: 1386 fa = np.array([np.reshape(((FF+FP).T-Bab).T,cosp.shape)*cosp*Tcorr,-np.reshape(Flack*FPP,sinp.shape)*sinp*Tcorr]) 1387 fb = np.array([np.reshape(Flack*FPP,cosp.shape)*cosp*Tcorr,np.reshape(((FF+FP).T-Bab).T,sinp.shape)*sinp*Tcorr]) 1398 1399 if 'N' in calcControls[hfx+'histType'] and parmDict[pfx+'isMag']: #TODO: math here?? 1400 MF = refDict['FF']['MF'][iBeg:iFin].T[Tindx].T #Nref,Natm 1401 TMcorr = 0.539*(np.reshape(Tiso,Tuij.shape)*Tuij)[:,0,:]*Fdata*Mdata*MF/(2*Nops) #Nref,Natm 1402 if SGData['SGInv'] and not SGData['SGFixed']: 1403 mphase = np.hstack((phase,-phase)) 1404 else: 1405 mphase = phase 1406 mphase = np.array([mphase+twopi*np.inner(cen,H)[:,nxs,nxs] for cen in SGData['SGCen']]) 1407 mphase = np.concatenate(mphase,axis=1) #Nref,full Nop,Natm 1408 sinm = np.sin(mphase) #ditto - match magstrfc.for 1409 cosm = np.cos(mphase) #ditto 1410 HM = np.inner(Bmat.T,H) #put into cartesian space 1411 HM = HM/np.sqrt(np.sum(HM**2,axis=0)) #Gdata = MAGS & HM = UVEC in magstrfc.for both OK 1412 eDotK = np.sum(HM[:,:,nxs,nxs]*Gdata[:,nxs,:,:],axis=0) 1413 Q = HM[:,:,nxs,nxs]*eDotK[nxs,:,:,:]-Gdata[:,nxs,:,:] #xyz,Nref,Nop,Natm = BPM in magstrfc.for OK 1414 fam = Q*TMcorr[nxs,:,nxs,:]*cosm[nxs,:,:,:]*Mag[nxs,nxs,:,:] #ditto 1415 fbm = Q*TMcorr[nxs,:,nxs,:]*sinm[nxs,:,:,:]*Mag[nxs,nxs,:,:] #ditto 1416 fams = np.sum(np.sum(fam,axis=-1),axis=-1) #xyz,Nref 1417 fbms = np.sum(np.sum(fbm,axis=-1),axis=-1) #ditto 1418 refl.T[9] = np.sum(fams**2,axis=0)+np.sum(fbms**2,axis=0) 1419 refl.T[7] = np.copy(refl.T[9]) 1420 refl.T[10] = 0.0 #atan2d(fbs[0],fas[0]) - what is phase for mag refl? 1421 1422 1388 1423 else: 1389 fa = np.array([np.reshape(((FF+FP).T-Bab).T,cosp.shape)*cosp*Tcorr,-Flack*FPP*sinp*Tcorr]) 1390 fb = np.array([Flack*FPP*cosp*Tcorr,np.reshape(((FF+FP).T-Bab).T,sinp.shape)*sinp*Tcorr]) 1391 GfpuA = G2mth.Modulation(Uniq,UniqP,nWaves,Fmod,Xmod,Umod,glTau,glWt) #2 x refBlk x sym X atoms 1392 fag = fa*GfpuA[0]-fb*GfpuA[1] #real; 2 x refBlk x sym x atoms 1393 fbg = fb*GfpuA[0]+fa*GfpuA[1] 1394 fas = np.sum(np.sum(fag,axis=-1),axis=-1) #2 x refBlk; sum sym & atoms 1395 fbs = np.sum(np.sum(fbg,axis=-1),axis=-1) 1396 # GSASIIpath.IPyBreak() 1397 if 'P' in calcControls[hfx+'histType']: 1398 refl.T[10] = np.sum(fas,axis=0)**2+np.sum(fbs,axis=0)**2 #square of sums 1399 # refl.T[10] = np.sum(fas**2,axis=0)+np.sum(fbs**2,axis=0) 1400 refl.T[11] = atan2d(fbs[0],fas[0]) #ignore f' & f" 1401 else: 1402 refl.T[10] = np.sum(fas,axis=0)**2+np.sum(fbs,axis=0)**2 #square of sums 1403 refl.T[8] = np.copy(refl.T[10]) 1404 refl.T[11] = atan2d(fbs[0],fas[0]) #ignore f' & f" 1424 if 'T' in calcControls[hfx+'histType']: 1425 fa = np.array([np.reshape(((FF+FP).T-Bab).T,cosp.shape)*cosp*Tcorr,-np.reshape(Flack*FPP,sinp.shape)*sinp*Tcorr]) 1426 fb = np.array([np.reshape(Flack*FPP,cosp.shape)*cosp*Tcorr,np.reshape(((FF+FP).T-Bab).T,sinp.shape)*sinp*Tcorr]) 1427 else: 1428 fa = np.array([np.reshape(((FF+FP).T-Bab).T,cosp.shape)*cosp*Tcorr,-Flack*FPP*sinp*Tcorr]) 1429 fb = np.array([Flack*FPP*cosp*Tcorr,np.reshape(((FF+FP).T-Bab).T,sinp.shape)*sinp*Tcorr]) 1430 GfpuA = G2mth.Modulation(Uniq,UniqP,nWaves,Fmod,Xmod,Umod,glTau,glWt) #2 x refBlk x sym X atoms 1431 fag = fa*GfpuA[0]-fb*GfpuA[1] #real; 2 x refBlk x sym x atoms 1432 fbg = fb*GfpuA[0]+fa*GfpuA[1] 1433 fas = np.sum(np.sum(fag,axis=-1),axis=-1) #2 x refBlk; sum sym & atoms 1434 fbs = np.sum(np.sum(fbg,axis=-1),axis=-1) 1435 if 'P' in calcControls[hfx+'histType']: 1436 refl.T[10] = np.sum(fas,axis=0)**2+np.sum(fbs,axis=0)**2 #square of sums 1437 refl.T[11] = atan2d(fbs[0],fas[0]) #ignore f' & f" 1438 else: 1439 refl.T[10] = np.sum(fas,axis=0)**2+np.sum(fbs,axis=0)**2 #square of sums 1440 refl.T[8] = np.copy(refl.T[10]) 1441 refl.T[11] = atan2d(fbs[0],fas[0]) #ignore f' & f" 1405 1442 iBeg += blkSize 1406 1443 print ('nRef %d time %.4f\r'%(nRef,time.time()-time0))
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