Changeset 3586

Timestamp:

Sep 5, 2018 3:31:33 PM (5 years ago)

Author:

vondreele

Message:

rename MiltiFloatDialog? to MultiDataDialog? - better now that it does more than floats
add choice as an option to MultiDataDialog? - makes a ComboBox? for selection of an item
add optional choice of magnetic atom to test for possible moment as part of making table of mag space groups

Location:

trunk

Files:

• GSASIIctrlGUI.py (modified) (4 diffs)
• GSASIIdataGUI.py (modified) (1 diff)
• GSASIIlattice.py (modified) (4 diffs)
• GSASIIphsGUI.py (modified) (1 diff)
• GSASIIpwdGUI.py (modified) (6 diffs)

trunk/GSASIIctrlGUI.py

@@ -43 +43 @@
 :class:`SingleFloatDialog`         Dialog to obtain a single float value from user, with
                                    optional range validation.
-:class:`MultiFloatDialog`          Dialog to obtain multiple float values from user, 
-                                   with optional range validation.
+:class:`MultiDataDialog`           Dialog to obtain multiple data values from user, 
+                                   with optional range validation; items can be float, str or bool
 :class:`SingleStringDialog`        Dialog to obtain a single string value from user, 
                                    with optional an optional default value.
@@ -2251 +2251 @@
 
 ################################################################################
-class MultiFloatDialog(wx.Dialog):
+class MultiDataDialog(wx.Dialog):
     'Dialog to obtain multiple values from user'
     def __init__(self,parent,title,prompts,values,limits=[[0.,1.],],formats=['%.5g',]):
@@ -2280 +2280 @@
                 self.values[id] = val
                 Obj.SetValue('%s'%(val))
+            elif 'choice' in format:
+                self.values[id] = Obj.GetValue()
             else:
                 try:
@@ -2306 +2308 @@
                 valItem.Bind(wx.EVT_KILL_FOCUS,OnValItem)
                 valItem.SetValue('%s'%value)
+            elif 'choice' in format:
+                valItem = wx.ComboBox(self.panel,value=limits[0],choices=limits,style=wx.CB_READONLY|wx.CB_DROPDOWN)
+                valItem.Bind(wx.EVT_COMBOBOX,OnValItem)
             else:
                 valItem = wx.TextCtrl(self.panel,value=format%(value),style=wx.TE_PROCESS_ENTER)

trunk/GSASIIdataGUI.py

@@ -1407 +1407 @@
                         'DisplaceY':[0.,False]})
                 if 'Generic' in choices[res]:
-                    dlg = G2G.MultiFloatDialog(self,title='Generic TOF detector bank',
+                    dlg = G2G.MultiDataDialog(self,title='Generic TOF detector bank',
                         prompts=['Total FP','2-theta',],values=[25.0,150.,],
                             limits=[[6.,200.],[5.,175.],],formats=['%6.2f','%6.1f',])

trunk/GSASIIlattice.py

@@ -367 +367 @@
            'S':{'abc':'S','cab':'S','bca':'S','acb':'S','bac':'S','cba':'S'},
            }
-    Fives = {'ababc':'abc','bcbca':'cba'}
+    Fives = {'ababc':'abc','bcbca':'cba','acacb':'acb'}
     Trans = Phase['Trans']
     Uvec = Phase['Uvec']
@@ -393 +393 @@
         NTrans = np.inner(Mats[lattSym],Trans.T)
         spn[1:4] = np.inner(Mats[lattSym],spn[1:4])
-        if SpGrp in G2spc.altSettingOrtho:
+        if lattSym != 'abc' and SpGrp in G2spc.altSettingOrtho:
             NSG = G2spc.altSettingOrtho[SpGrp].get(lattSym,SpGrp).replace("'",'').split(' ')
             Bns = ''
@@ -417 +417 @@
     phase['Keep'] = False
     phase['Use'] = False
+    phase['aType'] = ''
     SpGp = result[0].replace("'",'')
     SpGrp = G2spc.StandardizeSpcName(SpGp)
@@ -425 +426 @@
         phase['SGData']['GenSym'],phase['SGData']['GenFlg'],BNSsym = G2spc.GetGenSym(phase['SGData'])
         phase['SGData']['BNSlattsym'] = [BNSlatt,BNSsym[BNSlatt]]
-        G2spc.ApplyBNSlatt(phase['SGData'],phase['SGData']['BNSlattsym'])  
+        G2spc.ApplyBNSlatt(phase['SGData'],phase['SGData']['BNSlattsym'])
+    else:
+        phase['SGData']['GenSym'],phase['SGData']['GenFlg'],BNSsym = G2spc.GetGenSym(phase['SGData'])
     phase['SGData']['MagSpGrp'] = G2spc.MagSGSym(phase['SGData'])
     phase['SGData']['SpnFlp'] = G2spc.GenMagOps(phase['SGData'])[1]

trunk/GSASIIphsGUI.py

@@ -2464 +2464 @@
             newPhase,atCodes = G2lat.TransformPhase(data,newPhase,magchoice['Trans'].T,magchoice['Uvec'],vvec,True)
             Atoms = newPhase['Atoms']
+            aType = magchoice['aType']
+            Atms = []
+            AtCods = []
             atMxyz = []
             for ia,atom in enumerate(Atoms):
+                if aType and aType not in atom[1]:
+                    continue
                 atom[0] += '_%d'%ia
                 SytSym,Mul,Nop,dupDir = G2spc.SytSym(atom[3:6],SGData)
                 CSI = G2spc.GetCSpqinel(SGData['SpnFlp'],dupDir)
+                Atms.append(atom)
+                AtCods.append(atCodes[ia])
                 atMxyz.append(CSI[0])
-                
-            dlg = UseMagAtomDialog(G2frame,Atoms,atCodes,atMxyz)
+            dlg = UseMagAtomDialog(G2frame,Atms,AtCods,atMxyz)
             try:
                 if dlg.ShowModal() == wx.ID_OK:

trunk/GSASIIpwdGUI.py

@@ -27 +27 @@
     pass
 import numpy as np
+import numpy.linalg as nl
 import numpy.ma as ma
 import math
@@ -3082 +3083 @@
         if 'R' in controls[5]: controls[5] = 'R3-H'
         controls[6:13] = Cell[1:8]
-        
         if 'N' in Inst['Type'][0]:
+            testAtoms = []
+            cx,ct,cs,cia = Phase['General']['AtomPtrs']
+            Atoms = Phase['Atoms']
+            for atom in Atoms:
+                if len(G2elem.GetMFtable([atom[ct],],[2.0,])):
+                    testAtoms.append(atom[:cx+3])
+            controls.append(testAtoms)
             G2frame.dataWindow.RunSubGroupsMag.Enable(True)
         G2frame.dataWindow.RefineCell.Enable(True)
@@ -3427 +3434 @@
         controls,bravais,cells,dminx,ssopt,magcells = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame,G2frame.PatternId, 'Unit Cells List'))
         E,SGData = G2spc.SpcGroup(controls[13])
+        if len(controls) > 14:
+            testAtoms = ['',]+list(set([atom[1] for atom in controls[14]]))
         kvec = ['0','0','0']
-        dlg = G2G.MultiFloatDialog(G2frame,title='k-SUBGROUPSMAG options',
-            prompts=[' kx as fr.',' ky as fr.',' kz as fr.',' Use whole star',' Landau transition',' Give intermediate cells','preserve axes'],
-            values=kvec+[False,False,False,True],
-            limits=[['0','1/2','1/3','1/4'],['0','1/2','1/3','1/4'],['0','1/2','1/3','1/4'],[True,False],[True,False],[True,False],[True,False]],
-            formats=['str','str','str','bool','bool','bool','bool'])
+        dlg = G2G.MultiDataDialog(G2frame,title='k-SUBGROUPSMAG options',
+            prompts=[' kx as fr.',' ky as fr.',' kz as fr.',' Use whole star',' Landau transition',' Give intermediate cells','preserve axes','test for mag. atoms'],
+            values=kvec+[False,False,False,True,''],
+            limits=[['0','1/2','1/3','1/4'],['0','1/2','1/3','1/4'],['0','1/2','1/3','1/4'],[True,False],[True,False],[True,False],[True,False],testAtoms],
+            formats=['str','str','str','bool','bool','bool','bool','choice'])
         if dlg.ShowModal() == wx.ID_OK:
             magcells = []
@@ -3441 +3450 @@
             intermed = newVals[5]
             keepaxes = newVals[6]
+            atype = newVals[7]
+            magAtms = [atom for atom in controls[14] if atom[1] == atype]
             wx.BeginBusyCursor()
             MAXMAGN = kMAG.GetNonStdSubgroupsmag(SGData,kvec,star,Landau,intermed)
@@ -3450 +3461 @@
                 Uvec = np.array(numbs[3::4])
                 Trans = np.array([numbs[:3],numbs[4:7],numbs[8:11]]).T         #Bilbao gives transpose
+                invTrans = nl.inv(Trans)
                 phase = G2lat.makeBilbaoPhase(result[:2],Uvec,Trans)
                 phase['Cell'] = G2lat.TransformCell(controls[6:12],Trans)
+                phase['aType'] = atype
+                for matm in magAtms:    #TODO: this is a shortcut - atoms don't include all possible after transformation
+                    xyz = G2lat.TransformXYZ(matm[3:6]-Uvec,invTrans.T,np.zeros(3))%1.
+                    SytSym,Mul,Nop,dupDir = G2spc.SytSym(xyz,phase['SGData'])
+                    CSI = G2spc.GetCSpqinel(phase['SGData']['SpnFlp'],dupDir)
+                    if any(CSI[0]): phase['Keep'] = True
                 RVT = None
                 if keepaxes:
@@ -3458 +3476 @@
                     magcells.append(phase)
                 else:
-                    magcells.append(phase)          #temporary??
                     Nresult,NUvec,NTrans = RVT
                     newphase = G2lat.makeBilbaoPhase(Nresult,NUvec,NTrans)