Changeset 4000


Ignore:
Timestamp:
May 27, 2019 5:17:21 PM (3 years ago)
Author:
vondreele
Message:

begin adding "unobserved" reflections to Dysnomia input

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIphsGUI.py

    r3999 r4000  
    21982198                        Id = wx.NewId()
    21992199                        TabSelectionIdDict[Id] = 'Dysnomia'
    2200                        
    2201                        
    22022200                        if 'Dysnomia' not in data:  #set defaults here
    22032201                            data['Dysnomia'] = {'DenStart':'uniform','Optimize':'ZSPA','Lagrange':['user',0.001,0.05],
    22042202                                'wt pwr':0,'E_factor':1.,'Ncyc':5000,'prior':'uniform','Lam frac':[1,0,0,0,0,0,0,0],
    2205                                 'overlap':1.0}
     2203                                'overlap':0.2,'MEMdmin':1.0}
    22062204                else:
    22072205                    if 'Dysnomia' in pages:
     
    41524150        generalData = data['General']
    41534151        pName = generalData['Name'].replace(' ','_')
     4152        Map = generalData['Map']
     4153        UseList = Map['RefList']
     4154        pId = G2gd.GetGPXtreeItemId(G2frame,G2frame.root,UseList[0])       #only use 1st histogram
     4155        if not pId:
     4156            wx.MessageBox('You must prepare a fourier map before running Dysnomia','Dysnomia Error',
     4157                style=wx.ICON_ERROR)
     4158            return           
     4159        reflSets = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame,pId,'Reflection Lists'))
     4160        reflData = reflSets[generalData['Name']]['RefList']
     4161        refDmin = reflData[-1][4]
    41544162        MEMData = G2frame.MEMData
    41554163        if MEMData.GetSizer():
     
    41584166        if 'overlap' not in DysData:
    41594167            DysData['overlap'] = 1.0
     4168        if 'MEMdmin' not in DysData:
     4169            DysData['MEMdmin'] = refDmin
    41604170        mainSizer = wx.BoxSizer(wx.VERTICAL)
    41614171        mainSizer.Add(wx.StaticText(MEMData,label=' Maximum Entropy Method (Dysnomia) controls:'))
     
    41854195            Zsizer.Add(dlamb,0,WACV)
    41864196            mainSizer.Add(Zsizer)
     4197
    41874198        Esizer = wx.BoxSizer(wx.HORIZONTAL)
    41884199        Esizer.Add(wx.StaticText(MEMData,label=' Weight by d-spacing**'),0,WACV)
    41894200        Efact = G2G.ValidatedTxtCtrl(MEMData,DysData,'wt pwr',min=0,max=4,size=(50,20))
    41904201        Esizer.Add(Efact,0,WACV)
     4202        Dmin = G2G.ValidatedTxtCtrl(MEMData,DysData,'MEMdmin',min=0.5,max=refDmin,size=(50,20))
     4203        Esizer.Add(wx.StaticText(MEMData,label=' Minimum d-spacing for generated reflections: '),0,WACV)
     4204        Esizer.Add(Dmin,0,WACV)
    41914205        mainSizer.Add(Esizer)
    41924206       
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