Changeset 2486 for trunk/GSASII.py


Ignore:
Timestamp:
Oct 12, 2016 1:06:57 PM (5 years ago)
Author:
vondreele
Message:

fix mag form factor lookup - some aren't chemical valences (e.g. Fe+4)
fix mag form factor periodic table - nonmagnetic atoms now not shown
fix powder reflection mark & diff curve placement issues
fix issues with mag structure drawings - fill unit cell, etc.
fix structure transform to make magnetic cells (still needs making of constraints)
fix problem of mustrain & hstrain coeff changes with change in space group
add print to file of covariance matrix - user request
fix magnetic moment site symmetry restrictions
work on mag structure factor calcs.
change EXP file importer to ignore magnetic symmetry from GSAS

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASII.py

    r2481 r2486  
    15341534                rd.powderdata[3] = np.zeros_like(rd.powderdata[0])
    15351535                rd.powderdata[4] = np.zeros_like(rd.powderdata[0])
    1536                 rd.powderdata[5] = np.zeros_like(rd.powderdata[0])                 
     1536                rd.powderdata[5] = np.zeros_like(rd.powderdata[0])
     1537            Ymax = np.max(rd.powderdata[1])                 
    15371538            valuesdict = {
    15381539                'wtFactor':1.0,
    15391540                'Dummy':False,
    15401541                'ranId':ran.randint(0,sys.maxint),
    1541                 'Offset':[0.0,0.0],'delOffset':0.02,'refOffset':-1.0,'refDelt':0.01,
     1542                'Offset':[0.0,0.0],'delOffset':0.02*Ymax,'refOffset':-.1*Ymax,'refDelt':0.1*Ymax,
    15421543                'qPlot':False,'dPlot':False,'sqrtPlot':False
    15431544                }
     
    17291730        HistName = G2obj.MakeUniqueLabel(HistName,PWDRlist)  # make new histogram names unique
    17301731        Id = self.PatternTree.AppendItem(parent=self.root,text=HistName)
     1732        Ymax = np.max(rd.powderdata[1])
    17311733        valuesdict = {
    17321734            'wtFactor':1.0,
    17331735            'Dummy':True,
    17341736            'ranId':ran.randint(0,sys.maxint),
    1735             'Offset':[0.0,0.0],'delOffset':0.02,'refOffset':-1.0,'refDelt':0.01,
     1737            'Offset':[0.0,0.0],'delOffset':0.02*Ymax,'refOffset':-.1*Ymax,'refDelt':0.1*Ymax,
    17361738            'qPlot':False,'dPlot':False,'sqrtPlot':False
    17371739            }
     
    28152817                    if Id:
    28162818                        Sample = G2pdG.SetDefaultSample()
     2819                        Ymax = np.max(Ysum)
    28172820                        valuesdict = {
    28182821                            'wtFactor':1.0,
    28192822                            'Dummy':False,
    28202823                            'ranId':ran.randint(0,sys.maxint),
    2821                             'Offset':[0.0,0.0],'delOffset':0.02,'refOffset':-1.0,'refDelt':0.01,
     2824                            'Offset':[0.0,0.0],'delOffset':0.02*Ymax,'refOffset':-.1*Ymax,'refDelt':0.1*Ymax,
    28222825                            'qPlot':False,'dPlot':False,'sqrtPlot':False
    28232826                            }
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