Changeset 4323


Ignore:
Timestamp:
Feb 18, 2020 9:36:00 AM (21 months ago)
Author:
vondreele
Message:

fixes to ave & fixed CN constraint for RMCProfile

Location:
trunk
Files:
2 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIphsGUI.py

    r4322 r4323  
    47014701               
    47024702            def OnAddFxCN(event):
    4703                 RMCPdict['FxCN'].append(['','',0.0,2.0,6,1.0,0.001])
     4703                RMCPdict['FxCN'].append(['','',0.5,2.0,6,1.0,0.00001])
    47044704                wx.CallAfter(UpdateRMC)
    47054705               
    47064706            def OnAddAveCN(event):
    4707                 RMCPdict['AveCN'].append(['','',0.0,2.0,6.,0.001])
     4707                RMCPdict['AveCN'].append(['','',0.5,2.0,6.,0.00001])
    47084708                wx.CallAfter(UpdateRMC)
    47094709               
     
    48954895                for lab in fxcnLabels:
    48964896                    avcnSizer.Add(wx.StaticText(G2frame.FRMC,label=lab),0,WACV)
    4897                 for ifx,fxCN in enumerate(RMCPdict['FxCN']):
     4897                for ifx,fxCN in enumerate(RMCPdict['AveCN']):
    48984898                    delBtn = wx.Button(G2frame.FRMC,label='Delete')
    48994899                    delBtn.Bind(wx.EVT_BUTTON,OnDelAvCN)
  • trunk/GSASIIpwd.py

    r4322 r4323  
    22882288    else:
    22892289        fl.write('%12s%12s\n'%('   2-theta, deg','  I(obs)'))
    2290         DT = np.diff(Data[0])
    22912290        for i in range(Ibeg,Ifin-1):
    22922291            fl.write('%11.6f%15.2f\n'%(Data[0][i],Data[1][i]))       
     
    23992398                fl.write('  > SWAP_ATOMS :: %d %d %.2f\n'%(at1,at2,swap[2]))
    24002399       
    2401     for ifx,fxcn in enumerate(RMCPdict['FxCN']):
    2402         try:
    2403             at1 = Atseq.index(fxcn[0])
    2404             at2 = Atseq.index(fxcn[1])
    2405         except ValueError:
    2406             break
    2407         fl.write('CSTR%d :: %d %d %.2f %.2f %d %.2d %.6f\n'%(ifx+1,at1,at2,fxcn[2],fxcn[3],fxcn[4],fxcn[5],fxcn[6]))
    2408     for iav,avcn in enumerate(RMCPdict['AveCN']):
    2409         try:
    2410             at1 = Atseq.index(avcn[0])
    2411             at2 = Atseq.index(avcn[1])
    2412         except ValueError:
    2413             break
    2414         fl.write('CAVSTR%d :: %d %d %.2f %.2f %d %.2d %.6f\n'%(iav+1,at1,at2,avcn[2],avcn[3],avcn[4],avcn[5]))
     2400    if len(RMCPdict['FxCN']):
     2401        fl.write('FIXED_COORDINATION_CONSTRAINTS ::  %d\n'%len(RMCPdict['FxCN']))       
     2402        for ifx,fxcn in enumerate(RMCPdict['FxCN']):
     2403            try:
     2404                at1 = Atseq.index(fxcn[0])
     2405                at2 = Atseq.index(fxcn[1])
     2406            except ValueError:
     2407                break
     2408            fl.write('  > CSTR%d ::   %d %d %.2f %.2f %.2f %.2f %.6f\n'%(ifx+1,at1+1,at2+1,fxcn[2],fxcn[3],fxcn[4],fxcn[5],fxcn[6]))
     2409    if len(RMCPdict['AveCN']):
     2410        fl.write('AVERAGE_COORDINATION_CONSTRAINTS ::  %d\n'%len(RMCPdict['AveCN']))
     2411        for iav,avcn in enumerate(RMCPdict['AveCN']):
     2412            try:
     2413                at1 = Atseq.index(avcn[0])
     2414                at2 = Atseq.index(avcn[1])
     2415            except ValueError:
     2416                break
     2417            fl.write('  > CAVSTR%d ::   %d %d %.2f %.2f %.2f %.6f\n'%(iav+1,at1+1,at2+1,avcn[2],avcn[3],avcn[4],avcn[5]))
    24152418    for File in Files:
    24162419        if Files[File][0]:
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