Changeset 4824 for trunk/GSASIIstrIO.py


Ignore:
Timestamp:
Feb 20, 2021 2:44:46 PM (8 months ago)
Author:
vondreele
Message:

add new refinable RB parameter for atom site fraction - always there; can be used in constraints.. Available for residue & vector style RBs
fixes to delete RB routines
fixes to RB naming when adding RB to structure
Implement use of view position for new RB origin

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIstrIO.py

    r4823 r4824  
    11921192           
    11931193    def PrintRBObjects(resRBData,vecRBData):
    1194        
     1194               
    11951195        def PrintRBThermals():
    11961196            tlstr = ['11','22','33','12','13','23']
     
    12281228                pFile.write('Orientation angle,vector: %10.3f %10.4f %10.4f %10.4f Refine? %s\n'%
    12291229                    (Angle,Qrijk[1],Qrijk[2],Qrijk[3],RB['Orient'][1]))
     1230                pFile.write('Atom site frac: %10.3f Refine? %s\n'%(RB['AtomFrac'][0],RB['AtomFrac'][1]))
    12301231                Torsions = RB['Torsions']
    12311232                if len(Torsions):
     
    12441245                pFile.write('Orientation angle,vector: %10.3f %10.4f %10.4f %10.4f Refine? %s\n'%
    12451246                    (Angle,Qrijk[1],Qrijk[2],Qrijk[3],RB['Orient'][1]))
     1247                pFile.write('Atom site frac: %10.3f Refine? %s\n'%(RB['AtomFrac'][0],RB['AtomFrac'][1]))
    12461248                PrintRBThermals()
    12471249               
     
    13821384            elif RB['Orient'][1] == 'V' and i not in fixAxis:
    13831385                phaseVary += [name,]
     1386        name = pfx+'RB'+'f:'+str(iRB)+':'+rbid
     1387        phaseDict[name] = RB['AtomFrac'][0]
     1388        if RB['AtomFrac'][1]:
     1389            phaseVary += [name,]
     1390               
    13841391    def MakeRBThermals(rbKey,phaseVary,phaseDict):
    13851392        rbid = str(rbids.index(RB['RBId']))
     
    36463653        else:
    36473654            sigstr += 12*' '
     3655    name = pfx+'RBf:'+rbsx
     3656    namstr += '%12s'%('Frac')
     3657    valstr += '%12.5f'%(parmDict[name])
     3658    if name in sigDict:
     3659        sigstr += '%12.5f'%(sigDict[name])
     3660    else:
     3661        sigstr += 12*' '
    36483662    return (namstr,valstr,sigstr)
    36493663
Note: See TracChangeset for help on using the changeset viewer.