Changeset 3521

Timestamp:

Jul 31, 2018 2:57:22 PM (5 years ago)

Author:

vondreele

Message:

fix In neutron scattering length info
add MAXMAGN.py
minor changes to testXNFF & GSASIItestplot.py
work on transform some more

Location:

trunk

Files:

• GSASIIdataGUI.py (modified) (2 diffs)
• GSASIIimgGUI.py (modified) (2 diffs)
• GSASIIphsGUI.py (modified) (5 diffs)
• GSASIIpwdGUI.py (modified) (4 diffs)
• GSASIIspc.py (modified) (2 diffs)
• GSASIItestplot.py (modified) (1 diff)
• MAXMAGN.py (added)
• atmdata.py (modified) (1 diff)
• testXNFF.py (modified) (2 diffs)

trunk/GSASIIdataGUI.py

@@ -5002 +5002 @@
         # PDR / Unit Cells List
         G2G.Define_wxId('wxID_INDEXPEAKS', 'wxID_REFINECELL', 'wxID_COPYCELL', 'wxID_MAKENEWPHASE',
-            'wxID_EXPORTCELLS','wxID_LOADCELL','wxID_IMPORTCELL','wxID_TRANSPOSECELL')
+            'wxID_EXPORTCELLS','wxID_LOADCELL','wxID_IMPORTCELL','wxID_TRANSFORMCELL')
         self.IndexMenu = wx.MenuBar()
         self.PrefillDataMenu(self.IndexMenu)
@@ -5014 +5014 @@
         self.ImportCell = self.IndexEdit.Append(G2G.wxID_IMPORTCELL,'Import Cell', 
             'Import unit cell from file')
-        self.TransposeCell = self.IndexEdit.Append(G2G.wxID_TRANSPOSECELL,'Transform Cell', 
+        self.TransposeCell = self.IndexEdit.Append(G2G.wxID_TRANSFORMCELL,'Transform Cell', 
             'Transform unit cell')
         self.RefineCell = self.IndexEdit.Append(G2G.wxID_REFINECELL,'Refine Cell',

trunk/GSASIIimgGUI.py

@@ -40 +40 @@
 import GSASIIobj as G2obj
 import GSASIIpy3 as G2py3
+import ImageCalibrants as calFile
 
 VERY_LIGHT_GREY = wx.Colour(235,235,235)
@@ -149 +150 @@
     data tree entry
     '''
-    import ImageCalibrants as calFile
 #patch
     if 'Flat Bkg' not in data:

trunk/GSASIIphsGUI.py

@@ -310 +310 @@
         self.ifConstr = True
         self.Mtrans = False
+        self.kvec = [0.,0.,0.]
+        self.Bilbao = ''
         self.Draw()
 
@@ -371 +373 @@
                     Nops *= 2
                 self.SGData['SpnFlp'] = Nops*[1,]
+                del self.oldSGdata['MAXMAGN']
             wx.CallAfter(self.Draw)
 
@@ -401 +404 @@
             Obj = event.GetEventObject()
             self.Mtrans = Obj.GetValue()
-
-#        self.SGData = self.Phase['General']['SGData']
+            
+        def OnBilbao(event):
+            import MAXMAGN
+            oldkvec = self.kvec
+            SGNo = G2spc.SpaceGroupNumber(self.SGData['SpGrp'])
+            if not SGNo+1:
+                wx.MessageBox('Nonstandard space group '+self.SGData['SpGrp']+' is not known by MAXMAGN',
+                    caption='Bilbao MAXMAGN error',style=wx.ICON_EXCLAMATION)
+                return
+            dlg = G2G.MultiFloatDialog(self,title='Propagation vector',prompts=['kx','ky','kz'],
+                    values=self.kvec,limits=[[0.,1.],[0.,1.],[0.,1.]],formats=['%4.1f','%4.1f','%4.1f'])
+            if dlg.ShowModal() == wx.ID_OK:
+                self.kvec = dlg.GetValues()
+                if self.kvec != oldkvec or 'MAXMAGN' not in self.oldSGdata:
+                    self.oldSGdata['MAXMAGN'] = MAXMAGN.MAXMAGN(SGNo,self.kvec)
+            wx.CallAfter(self.Draw)
+                    
+        def OnBilbaoSG(event):
+            Obj = event.GetEventObject()
+            result = self.oldSGdata['MAXMAGN'][Obj.GetSelection()]
+            self.Bilbao = result[0]
+            numbs = [eval(item+'.') for item in result[2].split()]
+            self.Uvec = np.array(numbs[3::4])
+            self.Trans = np.array([numbs[:3],numbs[4:7],numbs[8:11]])
+            SpGrp = G2spc.StandardizeSpcName(result[0])
+            self.SGData = G2spc.SpcGroup(SpGrp)[1]
+            text,table = G2spc.SGPrint(self.SGData)
+            self.Phase['General']['SGData'] = self.SGData
+            self.newSpGrp = SpGrp
+            msg = 'Space Group Information'
+            G2G.SGMessageBox(self.panel,msg,text,table).Show()
+            self.BNSlatt = self.SGData['SGLatt']+'_'+result[1]
+            GenSym,GenFlg,BNSsym = G2spc.GetGenSym(self.SGData)
+            self.SGData['BNSlattsym'] = [self.BNSlatt,BNSsym[self.BNSlatt]]
+            self.SGData['SGSpin'] = [1,]*len(self.SGData['SGSpin'])
+            Nops = len(self.SGData['SGOps'])*len(self.SGData['SGCen'])
+            if self.SGData['SGInv']:
+                Nops *= 2
+            self.SGData['SpnFlp'] = Nops*[1,]                    
+            wx.CallAfter(self.Draw)
+
         self.panel.Destroy()
         self.panel = wx.Panel(self)
@@ -456 +498 @@
         mainSizer.Add(MatSizer)
         if self.ifMag:
+            MagSizer = wx.BoxSizer(wx.HORIZONTAL)
             Mtrans = wx.CheckBox(self.panel,label=' Use matrix transform?')
             Mtrans.SetValue(self.Mtrans)
             Mtrans.Bind(wx.EVT_CHECKBOX,OnMtrans)
-            mainSizer.Add(Mtrans,0,WACV)
+            MagSizer.Add(Mtrans,0,WACV)
+            Bilbao = wx.Button(self.panel,label='Run Bilbao MAXMAGN')
+            Bilbao.Bind(wx.EVT_BUTTON,OnBilbao)
+            MagSizer.Add(Bilbao,0,WACV)
+            mainSizer.Add(MagSizer,0,WACV)
         mainSizer.Add(wx.StaticText(self.panel,label=' Old lattice parameters:'),0,WACV)
         mainSizer.Add(wx.StaticText(self.panel,label=
@@ -474 +521 @@
         sgSizer = wx.BoxSizer(wx.HORIZONTAL)
         sgSizer.Add(wx.StaticText(self.panel,label=' Target space group: '),0,WACV)
-        SGTxt = wx.Button(self.panel,wx.ID_ANY,self.newSpGrp,size=(100,-1))
-        SGTxt.Bind(wx.EVT_BUTTON,OnSpaceGroup)
-        sgSizer.Add(SGTxt,0,WACV)
+        if self.oldSGdata.get('MAXMAGN',[]):
+            Bilbao = []
+            for result in self.oldSGdata['MAXMAGN']:
+                Bilbao.append(result[0])
+            SGTxtB = wx.ComboBox(self.panel,choices=Bilbao,value=self.Bilbao,style=wx.CB_READONLY|wx.CB_DROPDOWN)
+            SGTxtB.Bind(wx.EVT_COMBOBOX,OnBilbaoSG)
+            sgSizer.Add(SGTxtB,0,WACV)
+        else:
+            SGTxt = wx.Button(self.panel,wx.ID_ANY,self.newSpGrp,size=(100,-1))
+            SGTxt.Bind(wx.EVT_BUTTON,OnSpaceGroup)
+            sgSizer.Add(SGTxt,0,WACV)
         mainSizer.Add(sgSizer,0,WACV)
         if 'magnetic' not in self.Phase['General']['Type']:

trunk/GSASIIpwdGUI.py

@@ -3045 +3045 @@
         if 'R' in controls[5]: controls[5] = 'R3-H'
         controls[6:12] = Cell[1:8]
-        controls[13] = spaceGroups[bravaisSymb.index(controls[5])]
+        controls[13] = SGData['SpGrp']
         G2frame.GPXtree.SetItemPyData(UnitCellsId,[controls,bravais,cells,dmin,ssopt])
         G2frame.dataWindow.RefineCell.Enable(True)
@@ -3063 +3063 @@
         if 'R' in controls[5]: controls[5] = 'R3-H'
         controls[6:12] = Cell[1:8]
-        controls[13] = spaceGroups[bravaisSymb.index(controls[5])]
+        controls[13] = SGData['SpGrp']
         G2frame.GPXtree.SetItemPyData(UnitCellsId,[controls,bravais,cells,dmin,ssopt])
         G2frame.dataWindow.RefineCell.Enable(True)
@@ -3328 +3328 @@
             SGData['SpnFlp'],False).Show()
         
-    def TransposeUnitCell(event):
+    def TransformUnitCell(event):
         Trans = np.eye(3)
         Uvec = np.zeros(3)
@@ -3368 +3368 @@
     G2frame.Bind(wx.EVT_MENU, LoadUnitCell, id=G2G.wxID_LOADCELL)
     G2frame.Bind(wx.EVT_MENU, ImportUnitCell, id=G2G.wxID_IMPORTCELL)
-    G2frame.Bind(wx.EVT_MENU, TransposeUnitCell, id=G2G.wxID_TRANSPOSECELL)
+    G2frame.Bind(wx.EVT_MENU, TransformUnitCell, id=G2G.wxID_TRANSFORMCELL)
     G2frame.Bind(wx.EVT_MENU, RefineCell, id=G2G.wxID_REFINECELL)
     G2frame.Bind(wx.EVT_MENU, MakeNewPhase, id=G2G.wxID_MAKENEWPHASE)

trunk/GSASIIspc.py

@@ -3376 +3376 @@
         gray = " 1'"
         rspc = rspc.replace("1'",'')
-    elif rspc[-1:] == 'H': # hexagonal is assumed and thus can be ignored
+    rspc = rspc.replace("'",'')
+    if rspc[-1:] == 'H': # hexagonal is assumed and thus can be ignored
         rspc = rspc[:-1]
-    else:
-        rspc = rspc.replace("'",'')
+    if rspc[1:3] in ['M3','N3','A3','D3']:      #fix cubic old style
+        rspc.replace('3','-3')
+    bns = -1
+    try:
+        bns = rspc.index('_')
+        rspc = rspc.replace(rspc[bns:bns+2],'')
+    except ValueError:
+        pass
     # look for a match in the spacegroup lists
     for i in spglist.values():
@@ -3391 +3398 @@
     # not found
         return ''
+    
+def SpaceGroupNumber(spcgroup):
+    SGNo = -1
+    SpcGp = StandardizeSpcName(spcgroup)
+    if not SpcGp:
+        return SGNo
+    try:
+        SGNo = spgbyNum.index(SpcGp)
+    except ValueError:
+        pass
+    return SGNo
+
 
 spgbyNum = []

trunk/GSASIItestplot.py

@@ -62 +62 @@
             if xpos:                                        #avoid out of frame mouse position
                 ypos = event.ydata
-                self.status.SetStatusText('X= %.2f Y= %.2f'%(xpos,ypos))
+                self.status.SetStatusText('X= %.3f Y= %.3f'%(xpos,ypos))
                 
         page = Plot(self.nb)

trunk/atmdata.py

@@ -491 +491 @@
     'Cd_114':{'Mass':113.903,'SL':[   .748,      0],'SA':         .34},
     'Cd_116':{'Mass':115.905,'SL':[   .626,      0],'SA':        .075},
-    'In_':   {'Mass': 114.82,'SL':[      0,      0],
-        'BW-LS':[  .4065,     -.0539,  194.,0,0,0,0,0,0]},
+#    'In_':   {'Mass': 114.82,'SL':[      0,      0],
+#        'BW-LS':[  .4065,     -.0539,  194.,0,0,0,0,0,0]},
+    'In_':   {'Mass': 114.82,'SL':[  .4065,      0],'SA':       193.8},
     'In_113':{'Mass':112.904,'SL':[   .539,      0],'SA':         12.},
-    'In_115':{'Mass':114.904,'SL':[      0,      0],
-        'BW-LS':[  0.400,      0.354, 10.793, 97.30, 30.5,0,0,0,0]},     #BW
+#    'In_115':{'Mass':114.904,'SL':[      0,      0],
+#        'BW-LS':[  0.400,      0.354, 10.793, 97.30, 30.5,0,0,0,0]},     #BW
+    'In_115':{'Mass':114.904,'SL':[   .400,      0],'SA':        202.},
     'Sn_':   {'Mass': 118.69,'SL':[  .6225,      0],'SA':        .626},
     'Sb_':   {'Mass': 121.75,'SL':[   .557,      0],'SA':        4.91},

trunk/testXNFF.py

@@ -10 +10 @@
 
 import sys
-import time
 import wx
 import numpy as np
-import matplotlib as mpl
 import GSASIIpath
 GSASIIpath.SetBinaryPath()
@@ -88 +86 @@
                 
             fplot.legend(loc='best')
+            fplot.set_xlabel('wavelength, A')
+            fplot.set_ylabel('b')
 
         def test2():