Changeset 1029
- Timestamp:
- Aug 12, 2013 3:51:57 PM (9 years ago)
- Location:
- trunk
- Files:
-
- 2 edited
Legend:
- Unmodified
- Added
- Removed
-
trunk/GSASIIgrid.py
r1028 r1029 2403 2403 data['F**2'] = True 2404 2404 data['minF/sig'] = 0 2405 if 'Author' not in data: 2406 data['Author'] = 'no name' 2405 2407 #end patch 2406 2408 … … 2523 2525 return LSSizer 2524 2526 2527 def AuthSizer(): 2528 2529 def OnAuthor(event): 2530 data['Author'] = auth.GetValue() 2531 2532 Author = data['Author'] 2533 authSizer = wx.BoxSizer(wx.HORIZONTAL) 2534 authSizer.Add(wx.StaticText(G2frame.dataDisplay,label=' CIF Author (last, first):'),0,wx.ALIGN_CENTER_VERTICAL) 2535 auth = wx.TextCtrl(G2frame.dataDisplay,-1,value=Author,style=wx.TE_PROCESS_ENTER) 2536 auth.Bind(wx.EVT_TEXT_ENTER,OnAuthor) 2537 auth.Bind(wx.EVT_KILL_FOCUS,OnAuthor) 2538 authSizer.Add(auth,0,wx.ALIGN_CENTER_VERTICAL) 2539 return authSizer 2540 2541 2525 2542 if G2frame.dataDisplay: 2526 2543 G2frame.dataDisplay.Destroy() … … 2537 2554 mainSizer.Add((5,5),0) 2538 2555 mainSizer.Add(SeqSizer()) 2556 mainSizer.Add((5,5),0) 2557 mainSizer.Add(AuthSizer()) 2539 2558 mainSizer.Add((5,5),0) 2540 2559 -
trunk/exports/G2cif.py
r1026 r1029 38 38 reload(G2stMn) 39 39 40 DEBUG = True #True to skip printing of reflection/powder profile lists40 DEBUG = False #True to skip printing of reflection/powder profile lists 41 41 42 42 def getCallerDocString(): # for development … … 113 113 #WriteCIFitem('_refine_ls_shift/su_max',DAT1) 114 114 #WriteCIFitem('_refine_ls_shift/su_mean',DAT2) 115 WriteCIFitem('_computing_structure_refinement','GSAS-II ')115 WriteCIFitem('_computing_structure_refinement','GSAS-II (Toby & Von Dreele, 2013)') 116 116 try: 117 117 vars = str(len(self.OverallParms['Covariance']['varyList'])) … … 300 300 if 'C' in inst['Type'][0]: 301 301 s = 'Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:\n' 302 s += ' peak variance(Gauss) = Utan(Th)^2 +Vtan(Th)+W:\n'302 s += ' peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:\n' 303 303 s += ' peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L\n' 304 s += ' U, V, W in (centideg)^2 , X & Y in centideg\n '304 s += ' U, V, W in (centideg)^2^, X & Y in centideg\n ' 305 305 for item in ['U','V','W','X','Y','SH/L']: 306 306 name = hfx+item … … 362 362 s += G2mth.ValEsd(size[1][i],sig)+', ' 363 363 i = 2 #skip the aniso value 364 s += '\n Mustrain model "%s" for %s (10^6 )\n '%(mustrain[0],phasenam)364 s += '\n Mustrain model "%s" for %s (10^6^)\n '%(mustrain[0],phasenam) 365 365 names = ['Mustrain;i','Mustrain;mx'] 366 366 if 'uniax' in mustrain[0]: … … 507 507 var = pfx+varnames[cia+j]+":"+str(i) 508 508 t += self.parmDict.get(var,at[cia+j]) 509 for j in (cx,cx+1,cx+2,cx+3,cia +1):509 for j in (cx,cx+1,cx+2,cx+3,cia,cia+1): 510 510 if j in (cx,cx+1,cx+2): 511 511 dig = 11 … … 514 514 dig = 10 515 515 sigdig = -0.009 516 var = pfx+varnames[j]+":"+str(i) 517 dvar = pfx+"d"+varnames[j]+":"+str(i) 518 if dvar not in self.sigDict: 519 dvar = var 520 if j == cia+1 and adp == 'Uani ': 521 val = t/3. 522 sig = sigdig 516 if j == cia: 517 s += adp 523 518 else: 524 #print var,(var in self.parmDict),(var in self.sigDict) 525 val = self.parmDict.get(var,at[j]) 526 sig = self.sigDict.get(dvar,sigdig) 527 s += PutInCol(G2mth.ValEsd(val,sig),dig) 528 s += adp 519 var = pfx+varnames[j]+":"+str(i) 520 dvar = pfx+"d"+varnames[j]+":"+str(i) 521 if dvar not in self.sigDict: 522 dvar = var 523 if j == cia+1 and adp == 'Uani ': 524 val = t/3. 525 sig = sigdig 526 else: 527 #print var,(var in self.parmDict),(var in self.sigDict) 528 val = self.parmDict.get(var,at[j]) 529 sig = self.sigDict.get(dvar,sigdig) 530 s += PutInCol(G2mth.ValEsd(val,sig),dig) 529 531 s += PutInCol(at[cs+1],3) 530 532 WriteCIFitem(s) … … 775 777 SymOpList,offsetList,symOpList,G2oprList = G2spc.AllOps( 776 778 phasedict['General']['SGData']) 777 WriteCIFitem('loop_ _space_group_symop_id_space_group_symop_operation_xyz')779 WriteCIFitem('loop_\n _space_group_symop_id\n _space_group_symop_operation_xyz') 778 780 for i,op in enumerate(SymOpList,start=1): 779 781 WriteCIFitem(' {:3d} {:}'.format(i,op.lower())) … … 1053 1055 lowlim,highlim = histblk['Limits'][1] 1054 1056 1055 for x,yobs,yw,ycalc,ybkg in zip(histblk['Data'][0], 1056 histblk['Data'][1], 1057 histblk['Data'][2], 1058 histblk['Data'][3], 1059 histblk['Data'][4]): 1060 if lowlim <= x <= highlim: 1061 pass 1062 else: 1063 yw = 0.0 # show the point is not in use 1064 1065 if fixedstep: 1066 s = "" 1067 else: 1068 s = PutInCol(G2mth.ValEsd(x-zero,-0.00009),10) 1069 s += PutInCol(Yfmt(ndec,yobs),12) 1070 s += PutInCol(Yfmt(ndec,ycalc),12) 1071 s += PutInCol(Yfmt(ndec,ybkg),11) 1072 s += PutInCol(Yfmt(ndecSU,yw),9) 1073 WriteCIFitem(" "+s) 1057 if DEBUG: 1058 print 'DEBUG: skip profile list' 1059 else: 1060 for x,yobs,yw,ycalc,ybkg in zip(histblk['Data'][0], 1061 histblk['Data'][1], 1062 histblk['Data'][2], 1063 histblk['Data'][3], 1064 histblk['Data'][4]): 1065 if lowlim <= x <= highlim: 1066 pass 1067 else: 1068 yw = 0.0 # show the point is not in use 1069 1070 if fixedstep: 1071 s = "" 1072 else: 1073 s = PutInCol(G2mth.ValEsd(x-zero,-0.00009),10) 1074 s += PutInCol(Yfmt(ndec,yobs),12) 1075 s += PutInCol(Yfmt(ndec,ycalc),12) 1076 s += PutInCol(Yfmt(ndec,ybkg),11) 1077 s += PutInCol(Yfmt(ndecSU,yw),9) 1078 WriteCIFitem(" "+s) 1074 1079 1075 1080 def WriteSingleXtalData(histlbl):
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