# Changeset 3738

Ignore:
Timestamp:
Nov 26, 2018 10:31:06 AM (4 years ago)
Message:

fix mag form factor table so Ce & Ce+2 are both seen. Comment section moved to end of dict.
fix export powder data as csv & text - python 3 vs 2 problem
fix p 62'2' operator problem - reverse order of generators
fixes for some incommensurate mag problems - still more to be found

Location:
trunk
Files:
5 edited

Unmodified
Removed
• ## trunk/GSASIImath.py

 r3675 scof.append(spos[0][:3]) ccof.append(spos[0][3:]) if len(scof):               #ToDo: something odd here, but it works if icent < 0: mom += np.sum(posFourier(.25-tauT,np.array(scof),np.array(ccof)),axis=1) else: mom += np.sum(posFourier(tauT*icent,np.array(scof),np.array(ccof)),axis=1) if len(scof): mom += np.sum(posFourier(tauT,np.array(scof),np.array(ccof)),axis=1) if len(Sadp): scof = []
• ## trunk/GSASIIphsGUI.py

 r3737 SGData['BNSlattsym'] = [BNSlatt,BNSsym[BNSlatt]] G2spc.ApplyBNSlatt(SGData,SGData['BNSlattsym']) SGData['SpnFlp'] = G2spc.GenMagOps(SGData)[1] if SGData['SGGray']: if SGData['SGInv']: SGData['SpnFlp'] = np.concatenate((SGData['SpnFlp'],SGData['SpnFlp'])) SGData['SpnFlp'] = np.concatenate((SGData['SpnFlp'],-1*SGData['SpnFlp'])) SGData['MagSpGrp'] = G2spc.MagSGSym(SGData) if not '_' in BNSlatt: atMxyz = [] for atom in Atoms: if data['General']['Super']: atom += [{'SS1':{'waveType':'Fourier','Sfrac':[],'Spos':[],'Sadp':[],'Smag':[]}}] SytSym,Mul,Nop,dupDir = G2spc.SytSym(atom[3:6],SGData) CSI = G2spc.GetCSpqinel(SGData['SpnFlp'],dupDir)
• ## trunk/GSASIIspc.py

 r3737 SSGOps[2][1][3] = genQ[1] elif SGData['SGPtGrp'] in ['622',]: #OK for i,j in enumerate([1,8,9]): #            for i,j in enumerate([2,3,8]): for i,j in enumerate([1,9,8]): SSGOps[j][0][3,3] = SSGKl[i] if genQ[i]: SSGOps[j][1][3] = genQ[i] SSGOps[j][1][3] = -genQ[i] E,SSGOps = extendSSGOps(SSGOps)
• ## trunk/atmdata.py

 r3521 ''' unused j<0> W_6s15d5    FFj0A=0.3811 FFj0a=62.707 FFj0B=0.7523 FFj0b=21.434 FFj0C=12.5449 FFj0c=2.702 FFj0D=12.4130 FFj0d=2.674 FFj0E=0.0023 0.0365 W_6s25d4    FFj0A=0.3653 FFj0a=53.965 FFj0B=0.7926 FFj0b=20.078 FFj0C=0.8142 FFj0c=3.030 FFj0D=0.6581 FFj0d=2.476 FFj0E=0.0023 0.0247 W1p_6s15d4  FFj0A=0.3834 FFj0a=46.233 FFj0B=0.7890 FFj0b=19.278 FFj0C=1.4650 FFj0c=2.947 FFj0D=1.2945 FFj0d=2.628 FFj0E=0.0022 0.0138 Re_6s15d6   FFj0A=0.3691 FFj0a=53.934 FFj0B=0.7837 FFj0b=18.790 FFj0C=9.1491 FFj0c=2.558 FFj0D=8.9983 FFj0d=2.517 FFj0E=0.0027 0.0333 Re_6s25d5   FFj0A=0.3548 FFj0a=47.108 FFj0B=0.8210 FFj0b=17.769 FFj0C=9.8674 FFj0c=2.599 FFj0D=9.6938 FFj0d=2.556 FFj0E=0.0027 0.0248 Re1p_6s15d5 FFj0A=0.3736 FFj0a=41.151 FFj0B=0.8160 FFj0b=17.158 FFj0C=7.0396 FFj0c=2.642 FFj0D=6.8523 FFj0d=2.577 FFj0E=0.0026 0.0139 Os_6s15d7   FFj0A=0.3571 FFj0a=47.458 FFj0B=0.8123 FFj0b=16.770 FFj0C=1.2072 FFj0c=2.556 FFj0D=1.0404 FFj0d=2.211 FFj0E=0.0033 0.0314 Os_6s25d6   FFj0A=0.3467 FFj0a=41.778 FFj0B=0.8458 FFj0b=15.918 FFj0C=5.6370 FFj0c=2.459 FFj0D=5.4472 FFj0d=2.381 FFj0E=0.0032 0.0222 Os1p_6s15d6 FFj0A=0.3666 FFj0a=36.997 FFj0B=0.8390 FFj0b=15.425 FFj0C=2.6944 FFj0c=2.537 FFj0D=2.4916 FFj0d=2.360 FFj0E=0.0031 0.0140 Ir_6s15d8   FFj0A=0.3492 FFj0a=42.195 FFj0B=0.8350 FFj0b=15.113 FFj0C=5.1496 FFj0c=2.279 FFj0D=4.9686 FFj0d=2.201 FFj0E=0.0038 0.0296 Ir_6s25d7   FFj0A=0.3400 FFj0a=37.499 FFj0B=0.8675 FFj0b=14.402 FFj0C=2.3703 FFj0c=2.370 FFj0D=2.1661 FFj0d=2.177 FFj0E=0.0037 0.0214 Ir1p_6s15d7 FFj0A=0.3604 FFj0a=33.570 FFj0B=0.8597 FFj0b=13.993 FFj0C=2.1686 FFj0c=2.412 FFj0D=1.9518 FFj0d=2.188 FFj0E=0.0036 0.0142 j<2> W_6s15d5 FFj2A=6.9289 FFj2a=53.425 FFj2B=7.2157 FFj2b=20.016 FFj2C=5.7754 FFj2c=6.543 FFj2D=4.2114 FFj2d=5.854 FFj2E=0.0036 0.0398 W_6s25d4 FFj2A=5.4017 FFj2a=47.110 FFj2B=6.9113 FFj2b=18.760 FFj2C=7.0586 FFj2c=6.363 FFj2D=5.4525 FFj2d=5.802 FFj2E=0.0040 0.0400 W1p_6s15d4 FFj2A=4.5118 FFj2a=41.281 FFj2B=6.7136 FFj2b=17.964 FFj2C=7.6331 FFj2c=6.269 FFj2D=6.0365 FFj2d=5.758 FFj2E=0.0042 0.0405 Re_6s15d6 FFj2A=5.5830 FFj2a=46.852 FFj2B=6.4516 FFj2b=17.855 FFj2C=5.0609 FFj2c=6.037 FFj2D=3.5427 FFj2d=5.312 FFj2E=0.0040 0.0334 Re_6s25d5 FFj2A=4.4322 FFj2a=41.798 FFj2B=6.2063 FFj2b=16.844 FFj2C=9.8763 FFj2c=5.751 FFj2D=8.3294 FFj2d=5.406 FFj2E=0.0043 0.0327 Re1p_6s15d5 FFj2A=3.7875 FFj2a=37.254 FFj2B=6.0587 FFj2b=16.264 FFj2C=6.9896 FFj2c=5.786 FFj2D=5.4457 FFj2d=5.279 FFj2E=0.0045 0.0329 Os_6s15d7 FFj2A=4.6511 FFj2a=41.610 FFj2B=5.8194 FFj2b=16.062 FFj2C=6.7172 FFj2c=5.447 FFj2D=5.2689 FFj2d=4.986 FFj2E=0.0043 0.0274 Os_6s25d6 FFj2A=3.7421 FFj2a=37.491 FFj2B=5.6137 FFj2b=15.256 FFj2C=10.0488 FFj2c=5.293 FFj2D=8.5683 FFj2d=4.991 FFj2E=0.0046 0.0259 Os1p_6s15d6 FFj2A=3.2611 FFj2a=33.818 FFj2B=5.4945 FFj2b=14.808 FFj2C=5.7610 FFj2c=5.391 FFj2D=4.2811 FFj2d=4.827 FFj2E=0.0048 0.0261 Ir_6s15d8 FFj2A=3.9372 FFj2a=37.508 FFj2B=5.2846 FFj2b=14.661 FFj2C=3.7267 FFj2c=5.263 FFj2D=2.3158 FFj2d=4.416 FFj2E=0.0045 0.0217 Ir_6s25d7 FFj2A=3.2263 FFj2a=33.922 FFj2B=5.1086 FFj2b=13.921 FFj2C=6.5993 FFj2c=4.978 FFj2D=5.1841 FFj2d=4.549 FFj2E=0.0048 0.0203 Ir1p_6s15d7 FFj2A=2.8732 FFj2a=30.809 FFj2B=5.0094 FFj2b=13.522 FFj2C=6.8656 FFj2c=4.933 FFj2D=5.4669 FFj2d=4.526 FFj2E=0.0050 0.0199 ''' 'Ce':{'M':[     .2953, 17.685,  .2923,  6.733,   .4313,  5.383,  .0000,   .000, -.0194], 'N':[     .9809, 18.063, 1.8413,  7.769,   .9905,  2.845,  .0000,   .000,  .0120, 2.00]},       #reallt Ce+2 'N':[     .9809, 18.063, 1.8413,  7.769,   .9905,  2.845,  .0000,   .000,  .0120, 2.00]},       #really Ce+2 'Ce+2':{'M':[     .2953, 17.685,  .2923,  6.733,   .4313,  5.383,  .0000,   .000, -.0194], 'N':[     .9809, 18.063, 1.8413,  7.769,   .9905,  2.845,  .0000,   .000,  .0120, 2.00]}, 'N':[    1.8845,  9.161, 2.0746,  4.042,  -.1318,  1.723,  .0000,   .000,  .0020, 2.00]}, } ''' unused j<0> W_6s15d5    FFj0A=0.3811 FFj0a=62.707 FFj0B=0.7523 FFj0b=21.434 FFj0C=12.5449 FFj0c=2.702 FFj0D=12.4130 FFj0d=2.674 FFj0E=0.0023 0.0365 W_6s25d4    FFj0A=0.3653 FFj0a=53.965 FFj0B=0.7926 FFj0b=20.078 FFj0C=0.8142 FFj0c=3.030 FFj0D=0.6581 FFj0d=2.476 FFj0E=0.0023 0.0247 W1p_6s15d4  FFj0A=0.3834 FFj0a=46.233 FFj0B=0.7890 FFj0b=19.278 FFj0C=1.4650 FFj0c=2.947 FFj0D=1.2945 FFj0d=2.628 FFj0E=0.0022 0.0138 Re_6s15d6   FFj0A=0.3691 FFj0a=53.934 FFj0B=0.7837 FFj0b=18.790 FFj0C=9.1491 FFj0c=2.558 FFj0D=8.9983 FFj0d=2.517 FFj0E=0.0027 0.0333 Re_6s25d5   FFj0A=0.3548 FFj0a=47.108 FFj0B=0.8210 FFj0b=17.769 FFj0C=9.8674 FFj0c=2.599 FFj0D=9.6938 FFj0d=2.556 FFj0E=0.0027 0.0248 Re1p_6s15d5 FFj0A=0.3736 FFj0a=41.151 FFj0B=0.8160 FFj0b=17.158 FFj0C=7.0396 FFj0c=2.642 FFj0D=6.8523 FFj0d=2.577 FFj0E=0.0026 0.0139 Os_6s15d7   FFj0A=0.3571 FFj0a=47.458 FFj0B=0.8123 FFj0b=16.770 FFj0C=1.2072 FFj0c=2.556 FFj0D=1.0404 FFj0d=2.211 FFj0E=0.0033 0.0314 Os_6s25d6   FFj0A=0.3467 FFj0a=41.778 FFj0B=0.8458 FFj0b=15.918 FFj0C=5.6370 FFj0c=2.459 FFj0D=5.4472 FFj0d=2.381 FFj0E=0.0032 0.0222 Os1p_6s15d6 FFj0A=0.3666 FFj0a=36.997 FFj0B=0.8390 FFj0b=15.425 FFj0C=2.6944 FFj0c=2.537 FFj0D=2.4916 FFj0d=2.360 FFj0E=0.0031 0.0140 Ir_6s15d8   FFj0A=0.3492 FFj0a=42.195 FFj0B=0.8350 FFj0b=15.113 FFj0C=5.1496 FFj0c=2.279 FFj0D=4.9686 FFj0d=2.201 FFj0E=0.0038 0.0296 Ir_6s25d7   FFj0A=0.3400 FFj0a=37.499 FFj0B=0.8675 FFj0b=14.402 FFj0C=2.3703 FFj0c=2.370 FFj0D=2.1661 FFj0d=2.177 FFj0E=0.0037 0.0214 Ir1p_6s15d7 FFj0A=0.3604 FFj0a=33.570 FFj0B=0.8597 FFj0b=13.993 FFj0C=2.1686 FFj0c=2.412 FFj0D=1.9518 FFj0d=2.188 FFj0E=0.0036 0.0142 j<2> W_6s15d5 FFj2A=6.9289 FFj2a=53.425 FFj2B=7.2157 FFj2b=20.016 FFj2C=5.7754 FFj2c=6.543 FFj2D=4.2114 FFj2d=5.854 FFj2E=0.0036 0.0398 W_6s25d4 FFj2A=5.4017 FFj2a=47.110 FFj2B=6.9113 FFj2b=18.760 FFj2C=7.0586 FFj2c=6.363 FFj2D=5.4525 FFj2d=5.802 FFj2E=0.0040 0.0400 W1p_6s15d4 FFj2A=4.5118 FFj2a=41.281 FFj2B=6.7136 FFj2b=17.964 FFj2C=7.6331 FFj2c=6.269 FFj2D=6.0365 FFj2d=5.758 FFj2E=0.0042 0.0405 Re_6s15d6 FFj2A=5.5830 FFj2a=46.852 FFj2B=6.4516 FFj2b=17.855 FFj2C=5.0609 FFj2c=6.037 FFj2D=3.5427 FFj2d=5.312 FFj2E=0.0040 0.0334 Re_6s25d5 FFj2A=4.4322 FFj2a=41.798 FFj2B=6.2063 FFj2b=16.844 FFj2C=9.8763 FFj2c=5.751 FFj2D=8.3294 FFj2d=5.406 FFj2E=0.0043 0.0327 Re1p_6s15d5 FFj2A=3.7875 FFj2a=37.254 FFj2B=6.0587 FFj2b=16.264 FFj2C=6.9896 FFj2c=5.786 FFj2D=5.4457 FFj2d=5.279 FFj2E=0.0045 0.0329 Os_6s15d7 FFj2A=4.6511 FFj2a=41.610 FFj2B=5.8194 FFj2b=16.062 FFj2C=6.7172 FFj2c=5.447 FFj2D=5.2689 FFj2d=4.986 FFj2E=0.0043 0.0274 Os_6s25d6 FFj2A=3.7421 FFj2a=37.491 FFj2B=5.6137 FFj2b=15.256 FFj2C=10.0488 FFj2c=5.293 FFj2D=8.5683 FFj2d=4.991 FFj2E=0.0046 0.0259 Os1p_6s15d6 FFj2A=3.2611 FFj2a=33.818 FFj2B=5.4945 FFj2b=14.808 FFj2C=5.7610 FFj2c=5.391 FFj2D=4.2811 FFj2d=4.827 FFj2E=0.0048 0.0261 Ir_6s15d8 FFj2A=3.9372 FFj2a=37.508 FFj2B=5.2846 FFj2b=14.661 FFj2C=3.7267 FFj2c=5.263 FFj2D=2.3158 FFj2d=4.416 FFj2E=0.0045 0.0217 Ir_6s25d7 FFj2A=3.2263 FFj2a=33.922 FFj2B=5.1086 FFj2b=13.921 FFj2C=6.5993 FFj2c=4.978 FFj2D=5.1841 FFj2d=4.549 FFj2E=0.0048 0.0203 Ir1p_6s15d7 FFj2A=2.8732 FFj2a=30.809 FFj2B=5.0094 FFj2b=13.522 FFj2C=6.8656 FFj2c=4.933 FFj2D=5.4669 FFj2d=4.526 FFj2E=0.0050 0.0199 '''
• ## trunk/exports/G2export_csv.py

 r3389 if self.ExportSelect(): return  # set export parameters, get file name self.OpenFile() hist = self.histnam[0] # there should only be one histogram, in any case take the 1st hist = list(self.histnam)[0] # there should only be one histogram, in any case take the 1st histblk = self.Histograms[hist] self.Write('"Histogram"')
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