Changeset 1365
- Timestamp:
- May 28, 2014 11:57:03 AM (8 years ago)
- Location:
- trunk
- Files:
-
- 5 edited
-
GSASII.py (modified) (2 diffs)
-
GSASIIElem.py (modified) (1 diff)
-
GSASIIstrMath.py (modified) (1 diff)
-
atmdata.py (modified) (5 diffs)
-
imports/G2pwd_fxye.py (modified) (4 diffs)
Legend:
- Unmodified
- Added
- Removed
-
trunk/GSASII.py
r1364 r1365 970 970 codes = [0,0,0,0,0,0] 971 971 data.extend(v) 972 v1 = Iparm['INS 1PRCF1 '].split() 973 v = Iparm['INS 1PRCF11'].split() 974 data.extend([float(v[0]),float(v[1]),float(v[2])]) #get GU, GV & GW - always here 975 azm = float(Iparm.get('INS 1DETAZM','0.0')) 976 v = Iparm['INS 1PRCF12'].split() 977 if v1[0] == 3: 978 data.extend([float(v[0]),float(v[1]),float(v[2])+float(v[3],azm)]) #get LX, LY, S+H/L & azimuth 972 if 'INS 1PRCF ' in Iparm: 973 v1 = Iparm['INS 1PRCF '].split() 974 v = Iparm['INS 1PRCF 1'].split() 975 data.extend([float(v[0]),float(v[1]),float(v[2])]) #get GU, GV & GW - always here 976 azm = float(Iparm.get('INS 1DETAZM','0.0')) 977 v = Iparm['INS 1PRCF 2'].split() 978 if v1[0] == 3: 979 data.extend([float(v[0]),float(v[1]),float(v[2])+float(v[3],azm)]) #get LX, LY, S+H/L & azimuth 980 else: 981 data.extend([0.0,0.0,0.002,azm]) #OK defaults if fxn #3 not 1st in iprm file 979 982 else: 980 data.extend([0.0,0.0,0.002,azm]) #OK defaults if fxn #3 not 1st in iprm file 983 v1 = Iparm['INS 1PRCF1 '].split() 984 v = Iparm['INS 1PRCF11'].split() 985 data.extend([float(v[0]),float(v[1]),float(v[2])]) #get GU, GV & GW - always here 986 azm = float(Iparm.get('INS 1DETAZM','0.0')) 987 v = Iparm['INS 1PRCF12'].split() 988 if v1[0] == 3: 989 data.extend([float(v[0]),float(v[1]),float(v[2])+float(v[3],azm)]) #get LX, LY, S+H/L & azimuth 990 else: 991 data.extend([0.0,0.0,0.002,azm]) #OK defaults if fxn #3 not 1st in iprm file 981 992 codes.extend([0,0,0,0,0,0,0]) 982 993 return [G2IO.makeInstDict(names,data,codes),{}] … … 992 1003 s = Iparm['INS 1 ICONS'].split() 993 1004 data.extend([G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),G2IO.sfloat(s[2])]) #difC, difA, Zero 994 s = Iparm['INS 1PRCF1 '].split() 995 pfType = int(s[0]) 996 s = Iparm['INS 1PRCF11'].split() 997 if abs(pfType) == 1: 998 data.extend([G2IO.sfloat(s[1]),G2IO.sfloat(s[2]),G2IO.sfloat(s[3])]) 999 s = Iparm['INS 1PRCF12'].split() 1000 data.extend([0.0,0.0,G2IO.sfloat(s[1]),0.0,0.0,0.0,azm]) 1001 elif abs(pfType) in [3,4,5]: 1002 data.extend([G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),G2IO.sfloat(s[2])]) 1003 if abs(pfType) == 4: 1004 data.extend([0.0,0.0,G2IO.sfloat(s[3]),0.0,0.0,0.0,azm]) 1005 else: 1005 if 'INS 1PRCF ' in Iparm: 1006 s = Iparm['INS 1PRCF '].split() 1007 pfType = int(s[0]) 1008 s = Iparm['INS 1PRCF 1'].split() 1009 if abs(pfType) == 1: 1010 data.extend([G2IO.sfloat(s[1]),G2IO.sfloat(s[2]),G2IO.sfloat(s[3])]) 1011 s = Iparm['INS 1PRCF 2'].split() 1012 data.extend([0.0,0.0,G2IO.sfloat(s[1]),0.0,0.0,0.0,azm]) 1013 elif abs(pfType) in [3,4,5]: 1014 data.extend([G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),G2IO.sfloat(s[2])]) 1015 if abs(pfType) == 4: 1016 data.extend([0.0,0.0,G2IO.sfloat(s[3]),0.0,0.0,0.0,azm]) 1017 else: 1018 s = Iparm['INS 1PRCF 2'].split() 1019 data.extend([0.0,0.0,G2IO.sfloat(s[0]),0.0,0.0,0.0,azm]) 1020 else: 1021 s = Iparm['INS 1PRCF1 '].split() 1022 pfType = int(s[0]) 1023 s = Iparm['INS 1PRCF11'].split() 1024 if abs(pfType) == 1: 1025 data.extend([G2IO.sfloat(s[1]),G2IO.sfloat(s[2]),G2IO.sfloat(s[3])]) 1006 1026 s = Iparm['INS 1PRCF12'].split() 1007 data.extend([0.0,0.0,G2IO.sfloat(s[0]),0.0,0.0,0.0,azm]) 1027 data.extend([0.0,0.0,G2IO.sfloat(s[1]),0.0,0.0,0.0,azm]) 1028 elif abs(pfType) in [3,4,5]: 1029 data.extend([G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),G2IO.sfloat(s[2])]) 1030 if abs(pfType) == 4: 1031 data.extend([0.0,0.0,G2IO.sfloat(s[3]),0.0,0.0,0.0,azm]) 1032 else: 1033 s = Iparm['INS 1PRCF12'].split() 1034 data.extend([0.0,0.0,G2IO.sfloat(s[0]),0.0,0.0,0.0,azm]) 1008 1035 Inst1 = G2IO.makeInstDict(names,data,codes) 1009 1036 Inst2 = {} -
trunk/GSASIIElem.py
r1364 r1365 167 167 data = atmdata.AtmBlens[isotope] 168 168 if isotope == ElS+'_': 169 if data['SL']: 170 AtomInfo['Isotopes']['Nat. Abund.'] = data 169 AtomInfo['Isotopes']['Nat. Abund.'] = data 171 170 else: 172 171 AtomInfo['Isotopes'][isotope.split('_')[1]] = data -
trunk/GSASIIstrMath.py
r1360 r1365 2113 2113 raise Exception #Abort!! 2114 2114 pDict,pVals,pWt,pWsum = penaltyFxn(HistoPhases,parmDict,varylist) 2115 if np.any(pVals):2115 if len(pVals): 2116 2116 pSum = np.sum(pWt*pVals**2) 2117 2117 for name in pWsum: 2118 print ' Penalty function for %8s = %12.5g'%(name,pWsum[name]) 2118 if pWsum: 2119 print ' Penalty function for %8s = %12.5g'%(name,pWsum[name]) 2119 2120 print 'Total penalty function: %12.5g on %d terms'%(pSum,len(pVals)) 2120 2121 Nobs += len(pVals) -
trunk/atmdata.py
r1363 r1365 335 335 AtmBlens = { 336 336 # atom masses & neutron scattering length (b,b'), sig(incoh) @ 1A 337 'H_': {'Mass': 1.008,'SL':[ -.3741, 0],'SA': 20.6},337 'H_': {'Mass': 1.008,'SL':[ -.3741, 0],'SA': 20.6}, 338 338 'H_1': {'Mass': 1.008,'SL':[ -.3742, 0],'SA': 20.6}, 339 339 'H_2': {'Mass': 2.014,'SL':[ .6674, 0],'SA': .00052}, … … 456 456 'Tc_98': {'Mass': 98.0,'SL':[ .68, 0],'SA': 20.0}, 457 457 'Ru_': {'Mass': 101.07,'SL':[ .702, 0],'SA': 2.56}, 458 'Rh_': {'Mass':102.906,'BW-LS':[ 0.59, 78.92, 6155.6, 1257., 78.0,0,0,0,0]}, #BW 459 'Rh_103':{'Mass':102.906,'BW-LS':[ 0.59, 78.92, 6155.6, 1257., 78.0,0,0,0,0]}, #BW 458 'Rh_': {'Mass':102.906,'SL':[ 0, 0], 459 'BW-LS':[ 0.59, 78.92, 6155.6, 1257., 78.0,0,0,0,0]}, #BW 460 'Rh_103':{'Mass':102.906,'SL':[ 0, 0], 461 'BW-LS':[ 0.59, 78.92, 6155.6, 1257., 78.0,0,0,0,0]}, #BW 460 462 'Pd_': {'Mass': 106.4,'SL':[ .591, 0],'SA': 6.9}, 461 463 'Ag_': {'Mass':107.868,'SL':[ .5922, 0],'SA': 63.3}, 462 'Cd_': {'Mass': 112.41,'BW-LS':[ .483, -.070, 2520.,0,0,0,0,0,0]}, 464 'Cd_': {'Mass': 112.41,'SL':[ 0, 0], 465 'BW-LS':[ .483, -.070, 2520.,0,0,0,0,0,0]}, 463 466 'Cd_112':{'Mass':111.903,'SL':[ .634, 0],'SA': 2.2}, 464 'Cd_113':{'Mass':112.904,'BW-LS':[ 0.625, 267.0, 15218., 177.6, 57.0,0,0,0,0]}, #BW 467 'Cd_113':{'Mass':112.904,'SL':[ 0, 0], 468 'BW-LS':[ 0.625, 267.0, 15218., 177.6, 57.0,0,0,0,0]}, #BW 465 469 'Cd_114':{'Mass':113.903,'SL':[ .748, 0],'SA': .34}, 466 470 'Cd_116':{'Mass':115.905,'SL':[ .626, 0],'SA': .075}, 467 'In_': {'Mass': 114.82,'BW-LS':[ .4065, -.0539, 194.,0,0,0,0,0,0]}, 471 'In_': {'Mass': 114.82,'SL':[ 0, 0], 472 'BW-LS':[ .4065, -.0539, 194.,0,0,0,0,0,0]}, 468 473 'In_113':{'Mass':112.904,'SL':[ .539, 0],'SA': 12.}, 469 'In_115':{'Mass':114.904,'BW-LS':[ 0.400, 0.354, 10.793, 97.30, 30.5,0,0,0,0]}, #BW 474 'In_115':{'Mass':114.904,'SL':[ 0, 0], 475 'BW-LS':[ 0.400, 0.354, 10.793, 97.30, 30.5,0,0,0,0]}, #BW 470 476 'Sn_': {'Mass': 118.69,'SL':[ .6225, 0],'SA': .626}, 471 477 'Sb_': {'Mass': 121.75,'SL':[ .557, 0],'SA': 4.91}, … … 483 489 'Nd_': {'Mass': 144.24,'SL':[ .769, 0],'SA': 50.5}, 484 490 'Pm_147':{'Mass': 147.,'SL':[ 1.26, 0],'SA': 168.4}, 485 'Sm_': {'Mass': 150.4,'BW-LS':[ 0.418, 29.72, 1009.4, 97.23, 32.91,0,0,0,0]}, #LS 486 'Sm_149':{'Mass':148.917,'BW-LS':[ 0.525, 213.7, 7256.4, 97.23, 32.90,0,0,0,0]}, #LS 491 'Sm_': {'Mass': 150.4,'SL':[ 0, 0], 492 'BW-LS':[ 0.418, 29.72, 1009.4, 97.23, 32.91,0,0,0,0]}, #LS 493 'Sm_149':{'Mass':148.917,'SL':[ 0, 0], 494 'BW-LS':[ 0.525, 213.7, 7256.4, 97.23, 32.90,0,0,0,0]}, #LS 487 495 'Sm_152':{'Mass':151.920,'SL':[ -.50, 0],'SA': 206.}, 488 496 'Sm_154':{'Mass':153.922,'SL':[ .80, 0],'SA': 8.4}, 489 'Eu_': {'Mass': 151.96,'BW-LS':[ 0.748, 61.91, 2742.6, 460.2, 43.74, .1350, 321.1, 0.229, -36.4]}, #LS 490 'Eu_151':{'Mass':150.920,'BW-LS':[ 0.704, 129.4, 5658.4, 460.2, 43.64, .1342, 321.2, 0.191, -28.9]}, #LS 497 'Eu_': {'Mass': 151.96,'SL':[ 0, 0], 498 'BW-LS':[ 0.748, 61.91, 2742.6, 460.2, 43.74, .1350, 321.1, 0.229, -36.4]}, #LS 499 'Eu_151':{'Mass':150.920,'SL':[ 0, 0], 500 'BW-LS':[ 0.704, 129.4, 5658.4, 460.2, 43.64, .1342, 321.2, 0.191, -28.9]}, #LS 491 501 'Eu_153':{'Mass':152.921,'SL':[ .822, 0],'SA': 312.}, 492 'Gd_': {'Mass': 157.25,'BW-LS':[ 0.685, 72.74, 3967.4, 30.58, 53.13,0,0,0,0]}, #LS 493 'Gd_155':{'Mass':154.923,'BW-LS':[ 0.683, 88.78, 4684.9, 28.11, 52.61,0,0,0,0]}, #LS 502 'Gd_': {'Mass': 157.25,'SL':[ 0, 0], 503 'BW-LS':[ 0.685, 72.74, 3967.4, 30.58, 53.13,0,0,0,0]}, #LS 504 'Gd_155':{'Mass':154.923,'SL':[ 0, 0], 505 'BW-LS':[ 0.683, 88.78, 4684.9, 28.11, 52.61,0,0,0,0]}, #LS 494 506 'Gd_160':{'Mass':159.927,'SL':[ .915, 0],'SA': .77}, 495 507 'Tb_ ': {'Mass':158.925,'SL':[ .734, 0],'SA': 23.4}, … … 498 510 'Ho_': {'Mass':164.930,'SL':[ .844, 0],'SA': 64.7}, 499 511 'Ho_165':{'Mass':164.930,'SL':[ .844, 0],'SA': 64.7}, 500 'Er_': {'Mass': 167.26,'BW-LS':[ 0.853, 11.97, 533.9, 460.0, 44.17, .6448, 584.3,0,0]}, #LS 501 'Er_167':{'Mass':166.932,'BW-LS':[ 0.564, 52.22, 2298.0, 460.0, 44.02, .6451, 584.2,0,0]}, #LS 512 'Er_': {'Mass': 167.26,'SL':[ 0, 0], 513 'BW-LS':[ 0.853, 11.97, 533.9, 460.0, 44.17, .6448, 584.3,0,0]}, #LS 514 'Er_167':{'Mass':166.932,'SL':[ 0, 0], 515 'BW-LS':[ 0.564, 52.22, 2298.0, 460.0, 44.02, .6451, 584.2,0,0]}, #LS 502 516 'Tm_': {'Mass':168.934,'SL':[ .707, 0],'SA': 100.}, 503 517 'Tm_169':{'Mass':168.934,'SL':[ .707, 0],'SA': 100.}, 504 'Yb_': {'Mass': 173.04,'BW-LS':[ 1.229, 0.560, 34.28, 597.1, 33.08,0,0,0,0]}, #LS 505 'Yb_168':{'Mass':167.934,'BW-LS':[ 0.699, 636.9, 21095., 597.1, 33.08,0,0,0,0]}, #LS 518 'Yb_': {'Mass': 173.04,'SL':[ 0, 0], 519 'BW-LS':[ 1.229, 0.560, 34.28, 597.1, 33.08,0,0,0,0]}, #LS 520 'Yb_168':{'Mass':167.934,'SL':[ 0, 0], 521 'BW-LS':[ 0.699, 636.9, 21095., 597.1, 33.08,0,0,0,0]}, #LS 506 522 'Lu_': {'Mass':174.967,'SL':[ .721, 0],'SA': 74.0}, 507 'Lu_176':{'Mass':175.943,'BW-LS':[ 0.818, 26.17, 850.3, 141.3, 31.51,0,0,0,0]}, #LS 523 'Lu_176':{'Mass':175.943,'SL':[ 0, 0], 524 'BW-LS':[ 0.818, 26.17, 850.3, 141.3, 31.51,0,0,0,0]}, #LS 508 525 'Hf_': {'Mass': 178.49,'SL':[ .777, 0],'SA': 104.1}, 509 526 'Ta_': {'Mass':180.948,'SL':[ .691, 0],'SA': 20.6}, … … 535 552 'U_238': {'Mass':238.051,'SL':[ .8407, 0],'SA': 2.68}, 536 553 'Np_237':{'Mass':237.048,'SL':[ 1.055, 0],'SA': 175.9}, 537 'Pu_239':{'Mass':239.052,'BW-LS':[ 0.896, 22.68, 1157.0, 296.0, 51.00,0,0,0,0]}, #BW 538 'Pu_240':{'Mass':240.054,'BW-LS':[ 0.874, 516.0, 8591.3, 1056., 16.65,0,0,0,0]}, #BW 554 'Pu_239':{'Mass':239.052,'SL':[ 0, 0], 555 'BW-LS':[ 0.896, 22.68, 1157.0, 296.0, 51.00,0,0,0,0]}, #BW 556 'Pu_240':{'Mass':240.054,'SL':[ 0, 0], 557 'BW-LS':[ 0.874, 516.0, 8591.3, 1056., 16.65,0,0,0,0]}, #BW 539 558 'Pu_242':{'Mass':242.059,'SL':[ .81, 0],'SA': 18.5}, 540 559 'Am_243':{'Mass':243.061,'SL':[ .83, 0],'SA': 75.3}, -
trunk/imports/G2pwd_fxye.py
r1359 r1365 65 65 w = [] 66 66 S = File.readline() 67 while S and S[:4] != 'BANK' :67 while S and S[:4] != 'BANK' and S[0] != '#': 68 68 vals = S.split() 69 69 x.append(float(vals[0])/100.) #CW: from centidegrees to degrees … … 86 86 w = [] 87 87 S = File.readline() 88 while S and S[:4] != 'BANK' :88 while S and S[:4] != 'BANK' and S[0] != '#': 89 89 vals = S.split() 90 90 x.append(float(vals[0])/100.) #CW: from centidegrees to degrees … … 114 114 S = File.readline() 115 115 j = 0 116 while S and S[:4] != 'BANK' :116 while S and S[:4] != 'BANK' and S[0] != '#': 117 117 for i in range(0,80,16): 118 118 xi = start+step*j … … 148 148 S = File.readline() 149 149 j = 0 150 while S and S[:4] != 'BANK' :150 while S and S[:4] != 'BANK' and S[0] != '#': 151 151 for i in range(0,80,8): 152 152 xi = start+step*j
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