Changeset 2022
- Timestamp:
- Oct 22, 2015 3:19:20 AM (7 years ago)
- Location:
- trunk
- Files:
-
- 5 edited
Legend:
- Unmodified
- Added
- Removed
-
trunk/GSASIIindex.py
r1964 r2022 286 286 dlg.Pulse() 287 287 return chi 288 289 def TSSfunc(values,peaks,dmin,Inst,SGData,SSGData,vec,Vref,maxH,A,difC,Z,dlg=None): 290 Vec = Val2Vec(vec,Vref,values) 291 HKL = G2pwd.getHKLMpeak(dmin,Inst,SGData,SSGData,Vec,maxH,A) 292 Peaks = np.array(IndexSSPeaks(peaks,HKL)[1]).T 293 Qo = 1./Peaks[-2]**2 294 Qc = G2lat.calc_rDsqTSS(Peaks[4:8],A,vec,Z,Peaks[0],difC) 295 chi = np.sum((Qo-Qc)**2) 296 if dlg: 297 dlg.Pulse() 298 return chi 288 299 289 300 if 'C' in Inst['Type'][0]: … … 303 314 values += [v,] 304 315 dmin = getDmin(peaks)-0.005 305 Peaks = np.copy(np.array(peaks).T) 306 result = so.brute(ZSSfunc,ranges,finish=so.fmin_cg, 307 args=(peaks,dmin,Inst,SGData,SSGData,ssopt['ModVec'],Vref,ssopt['maxH'],A,wave,Z,dlg)) 316 Peaks = np.copy(np.array(peaks).T) 317 if 'C' in Inst['Type'][0]: 318 result = so.brute(ZSSfunc,ranges,finish=so.fmin_cg, 319 args=(peaks,dmin,Inst,SGData,SSGData,ssopt['ModVec'],Vref,ssopt['maxH'],A,wave,Z,dlg)) 320 else: 321 result = so.brute(TSSfunc,ranges,finish=so.fmin_cg, 322 args=(peaks,dmin,Inst,SGData,SSGData,ssopt['ModVec'],Vref,ssopt['maxH'],A,difC,Z,dlg)) 308 323 return Val2Vec(ssopt['ModVec'],Vref,result) 309 324 -
trunk/GSASIIlattice.py
r1999 r2022 492 492 def calc_rDsqTSS(H,A,vec,Z,tof,difC): 493 493 'needs doc string' 494 rdsq = calc_rDsq(H[:3]+ H[3][:,np.newaxis]*vec,A)+Z/difC494 rdsq = calc_rDsq(H[:3]+(H[3][:,np.newaxis]*vec).T,A)+Z/difC 495 495 return rdsq 496 496 -
trunk/GSASIIplot.py
r2018 r2022 1853 1853 Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists')) 1854 1854 for pId,phase in enumerate(Phases): 1855 if 'list' in str(type(Phases[phase])): 1856 continue 1855 1857 peaks = Phases[phase].get('RefList',[]) 1856 1858 if not len(peaks): -
trunk/GSASIIpwd.py
r2009 r2022 868 868 DH = SSdH[dH] 869 869 H = [h+DH[0],k+DH[1],l+DH[2]] 870 d = 1/np.sqrt(G2lat.calc_rDsq(H,A))870 d = float(1/np.sqrt(G2lat.calc_rDsq(H,A))) 871 871 if d >= dmin: 872 872 HKLM = np.array([h,k,l,dH]) -
trunk/GSASIIpwdGUI.py
r1969 r2022 2223 2223 IndexId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Index Peak List') 2224 2224 Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))[0] 2225 Limits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')) 2225 2226 2226 2227 def RefreshIndexPeaksGrid(event): … … 2292 2293 Unit.append({}) 2293 2294 controls,bravais,cellist,dmin,ssopt = Unit 2295 if 'C' in Inst['Type'][0]: 2296 dmin = G2lat.Pos2dsp(Inst,Limits[1][1]) 2297 else: #TOF - use other limit! 2298 dmin = G2lat.Pos2dsp(Inst,Limits[1][0]) 2294 2299 G2frame.HKL = [] 2295 2300 if ssopt.get('Use',False): … … 2588 2593 dmin = G2lat.Pos2dsp(Inst,limits[0]) 2589 2594 if ssopt.get('Use',False): 2590 dmin = peaks[0][-1][8]2595 # dmin = peaks[0][-1][8] 2591 2596 SSGData = G2spc.SSpcGroup(SGData,ssopt['ssSymb'])[1] 2592 2597 Vec = ssopt['ModVec'] … … 2675 2680 ibrav = bravaisSymb.index(controls[5]) 2676 2681 SGData = G2spc.SpcGroup(controls[13])[1] 2677 dmin = G2indx.getDmin(peaks[0])-0.0052682 # dmin = G2indx.getDmin(peaks[0])-0.005 2678 2683 if 'C' in Inst['Type'][0]: 2679 2684 if ssopt.get('Use',False): … … 2846 2851 if len(controls) < 13: #add cell volume if missing 2847 2852 controls.append(G2lat.calc_V(G2lat.cell2A(controls[6:12]))) 2848 if len(controls) < 14: #add space gro puused in indexing2853 if len(controls) < 14: #add space group used in indexing 2849 2854 controls.append(spaceGroups[bravaisSymb.index(controls[5])]) 2850 2855 G2frame.PatternTree.SetItemPyData(UnitCellsId,data) #update with volume
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