Changeset 1913
- Timestamp:
- Jun 29, 2015 9:55:29 AM (8 years ago)
- Location:
- trunk
- Files:
-
- 7 edited
-
GSASII.BAT (modified) (1 diff)
-
GSASII.py (modified) (1 diff)
-
GSASIIddataGUI.py (modified) (1 diff)
-
GSASIIpwdGUI.py (modified) (1 diff)
-
GSASIIstrMath.py (modified) (2 diffs)
-
imports/G2sfact.py (modified) (5 diffs)
-
imports/G2sfact_CIF.py (modified) (1 diff)
Legend:
- Unmodified
- Added
- Removed
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trunk/GSASII.BAT
r1611 r1913 11 11 @echo ======================================================================== 12 12 @ 13 @REM Get this script's directory; make sure that the path ends 14 @REM with a single backslash 15 @set gsasloc=%~dp0\* 16 @set gsasloc=%gsasloc:\\*=\*% 17 @set gsasloc=%gsasloc:\*=\% 18 @rem one can use a specific reference to a python via, e.g.: 19 @set pythonloc=%D:\Python27\python% 20 %pythonloc% "%gsasloc%\GSASII.py" %1 13 D:\Python27\python.exe d:\GSASII\GSASII.py "%~1" 21 14 @REM To keep the window from disappearing with any error messages 22 15 pause -
trunk/GSASII.py
r1912 r1913 834 834 G,g = G2lat.cell2Gmat(generalData['Cell'][1:7]) 835 835 UseList[histoName]['Twins'] = [[np.array([[1,0,0],[0,1,0],[0,0,1]]),[1.0,False]],] 836 for iT in range(reflData ['TwMax']):836 for iT in range(reflData.get('TwMax',0)): 837 837 UseList[histoName]['Twins'].append([[],0.0]) 838 838 for iref,ref in enumerate(reflData['RefList']): -
trunk/GSASIIddataGUI.py
r1910 r1913 795 795 uvw = UseList[G2frame.hist]['Twins'][it][0][im] 796 796 UseList[G2frame.hist]['Twins'][it][0][im] = uvw 797 Obj.SetValue('% d %d %d'%(uvw[0],uvw[1],uvw[2]))797 Obj.SetValue('%3d %3d %3d'%(uvw[0],uvw[1],uvw[2])) 798 798 799 799 def OnTwinVal(event): -
trunk/GSASIIpwdGUI.py
r1912 r1913 3198 3198 G2frame.dataFrame.SetLabel('Reflection List for '+phaseName) 3199 3199 if HKLF: 3200 Status.SetStatusText('abs(DF)/sig > 10 red; > 3 yellow; mul < 0 (user rejected) red; mul=0 (sp. gp. absent) red')3200 Status.SetStatusText('abs(DF)/sig > 10 red; > 3 yellow; twin < 0 (user rejected) red; twin=0 (sp. gp. absent) red') 3201 3201 else: 3202 3202 Status.SetStatusText('Prfo < 0. in red') -
trunk/GSASIIstrMath.py
r1912 r1913 854 854 H = refl.T[:3] #array(blkSize,3) 855 855 H = np.squeeze(np.inner(H.T,TwinLaw)) #maybe array(blkSize,nTwins,3) or (blkSize,3) 856 TwMask = np.any(H,axis= 2)856 TwMask = np.any(H,axis=-1) 857 857 if TwinLaw.shape[0] > 1 and TwinDict: 858 858 for ir in range(blkSize): … … 861 861 for i in TwinDict[iref]: 862 862 H[ir][i] = TwinDict[iref][i] 863 TwMask = np.any(H,axis= 2)863 TwMask = np.any(H,axis=-1) 864 864 SQ = 1./(2.*refl.T[4])**2 #array(blkSize) 865 865 SQfactor = 4.0*SQ*twopisq #ditto prev. -
trunk/imports/G2sfact.py
r1912 r1913 71 71 sigFo = float(sigFo) 72 72 # h,k,l,m,dsp,Fo2,sig,Fc2,Fot2,Fct2,phase,... 73 self.RefDict['RefList'].append([h,k,l, 0,0,Fo**2,2.*Fo*sigFo,0,Fo**2,0,0,0])73 self.RefDict['RefList'].append([h,k,l,1,0,Fo**2,2.*Fo*sigFo,0,Fo**2,0,0,0]) 74 74 self.errors = 'Error after reading reflections (unexpected!)' 75 75 self.RefDict['RefList'] = np.array(self.RefDict['RefList']) … … 265 265 # h,k,l,m,dsp,Fo2,sig,Fc2,Fot2,Fct2,phase,... 266 266 if self.Super == 0: 267 self.RefDict['RefList'].append([h,k,l, 0,0,Fo,sigFo,0,Fo,0,0,0])267 self.RefDict['RefList'].append([h,k,l,1,0,Fo,sigFo,0,Fo,0,0,0]) 268 268 elif self.Super == 1: 269 self.RefDict['RefList'].append([h,k,l,m1, 0,0,Fo,sigFo,0,Fo,0,0,0])269 self.RefDict['RefList'].append([h,k,l,m1,1,0,Fo,sigFo,0,Fo,0,0,0]) 270 270 self.errors = 'Error after reading reflections (unexpected!)' 271 271 self.RefDict['RefList'] = np.array(self.RefDict['RefList']) … … 329 329 tbar = float(tbar) 330 330 if len(self.Banks): 331 self.Banks[int(bN)-1]['RefDict']['RefList'].append([h,k,l, 0,0,Fo,sigFo,0,Fo,0,0,0,wave,tbar])331 self.Banks[int(bN)-1]['RefDict']['RefList'].append([h,k,l,1,0,Fo,sigFo,0,Fo,0,0,0,wave,tbar]) 332 332 else: 333 333 # h,k,l,m,dsp,Fo2,sig,Fc2,Fot2,Fct2,phase,... 334 self.RefDict['RefList'].append([h,k,l, 0,0,Fo,sigFo,0,Fo,0,0,0,wave,tbar])334 self.RefDict['RefList'].append([h,k,l,1,0,Fo,sigFo,0,Fo,0,0,0,wave,tbar]) 335 335 if len(self.Banks): 336 336 self.UpdateParameters(Type='SNT',Wave=None) # histogram type … … 399 399 tbar = float(tbar) 400 400 if len(self.Banks): 401 self.Banks[int(bN)-1]['RefDict']['RefList'].append([h,k,l, 0,0,Fo,sigFo,0,Fo,0,0,0,wave,tbar])401 self.Banks[int(bN)-1]['RefDict']['RefList'].append([h,k,l,1,0,Fo,sigFo,0,Fo,0,0,0,wave,tbar]) 402 402 else: 403 403 # h,k,l,m,dsp,Fo2,sig,Fc2,Fot2,Fct2,phase,... 404 self.RefDict['RefList'].append([h,k,l, 0,0,Fo,sigFo,0,Fo,0,0,0,wave,tbar])404 self.RefDict['RefList'].append([h,k,l,1,0,Fo,sigFo,0,Fo,0,0,0,wave,tbar]) 405 405 if len(self.Banks): 406 406 self.UpdateParameters(Type='SNT',Wave=None) # histogram type … … 471 471 tbar = float(tbar) 472 472 if len(self.Banks): 473 self.Banks[int(bN)-1]['RefDict']['RefList'].append([h,k,l, 0,0,Fo,sigFo,0,Fo,0,0,0,wave,tbar])473 self.Banks[int(bN)-1]['RefDict']['RefList'].append([h,k,l,1,0,Fo,sigFo,0,Fo,0,0,0,wave,tbar]) 474 474 else: 475 475 # h,k,l,m,dsp,Fo2,sig,Fc2,Fot2,Fct2,phase,... 476 self.RefDict['RefList'].append([h,k,l, 0,0,Fo,sigFo,0,Fo,0,0,0,wave,tbar])476 self.RefDict['RefList'].append([h,k,l,1,0,Fo,sigFo,0,Fo,0,0,0,wave,tbar]) 477 477 if len(self.Banks): 478 478 self.UpdateParameters(Type='SNT',Wave=None) # histogram type -
trunk/imports/G2sfact_CIF.py
r1880 r1913 266 266 #h,k,l,m,dsp,Fo2,sig,Fc2,Fot2,Fct2,phase,Ext 267 267 if im: 268 ref = HKL+[ 0,0,0,0,0, 0,0,0,0,0, 0,0]268 ref = HKL+[1,0,0,0,0, 0,0,0,0,0, 0,0] 269 269 else: 270 ref = HKL+[ 0,0,0,0,0, 0,0,0,0,0, 0]270 ref = HKL+[1,0,0,0,0, 0,0,0,0,0, 0] 271 271 if F2dn: 272 272 F2 = item[itemkeys[F2dn]]
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