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implement space group search & selection in Unit Cells GUI
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@vondreele
vondreele committed Sep 25, 2024
1 parent 0121a5d commit d5239ad
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Showing 2 changed files with 61 additions and 14 deletions.
2 changes: 1 addition & 1 deletion GSASII/GSASIIindex.py
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Original file line number Diff line number Diff line change
Expand Up @@ -264,7 264,7 @@ def Val2Vec(vec,Vref,values):
if values.size > 1:
Vec.append(max(-1.,min(1.0,values[i])))
else:
Vec.append(max(0.0,min(1.0,values)))
Vec.append(max(0.0,min(1.0,values[0])))
i = 1
else:
Vec.append(vec[j])
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73 changes: 60 additions & 13 deletions GSASII/GSASIIpwdGUI.py
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Original file line number Diff line number Diff line change
Expand Up @@ -4242,13 4242,34 @@ def OnSpcSel(event):
wx.CallLater(100,UpdateUnitCellsGrid,G2frame,data)

def OnTryAll(event):
ssopt['SgResults'] = []
for controls[13] in SPGlist[controls[5]]:
print(controls[13])
ssopt['SGData'] = G2spc.SpcGroup(controls[13])[1]
ssopt['Use'] = False
G2frame.dataWindow.RefineCell.Enable(True)
OnHklShow(event)
wx.CallLater(100,UpdateUnitCellsGrid,G2frame,data)
ssopt['SgResults'] = [OnHklShow(event,False),]
ssopt['SgResults'] = G2mth.sortArray(ssopt['SgResults'],2,reverse=True)
ssopt['SgResults'][0][1] = True
controls[13] = ssopt['SgResults'][0][0]
ssopt['SGData'] = G2spc.SpcGroup(controls[13])[1]
G2frame.dataWindow.RefineCell.Enable(True)
OnHklShow(event,False)
wx.CallLater(100,UpdateUnitCellsGrid,G2frame,data)

def OnSelectSgrp(event):
r,c = event.GetRow(),event.GetCol()
if c == 1:
for i in range(len(ssopt['SgResults'])):
ssopt['SgResults'][i][1] = False
SgTable.SetValue(i,1,False)
SgTable.SetValue(r,1,True)
SgDisplay.ForceRefresh()
ssopt['SgResults'][r][1] = True
controls[13] = ssopt['SgResults'][r][0]
ssopt['SGData'] = G2spc.SpcGroup(controls[13])[1]
G2frame.dataWindow.RefineCell.Enable(True)
OnHklShow(event,False)
wx.CallLater(100,UpdateUnitCellsGrid,G2frame,data)

def SetCellValue(Obj,ObjId,value):
if controls[5] in ['Fm3m','Im3m','Pm3m']:
Expand Down Expand Up @@ -4333,12 4354,7 @@ def OnCellChange(invalid,value,tc):
OnHklShow(tc.event)
wx.CallAfter(UpdateUnitCellsGrid,G2frame,data)

# def OnUpdatePlot(event):
# wx.CallAfter(UpdateUnitCellsGrid,G2frame,data)
# OnHklShow(event)
#G2plt.PlotPatterns(G2frame,extraKeys=KeyList)

def OnHklShow(event=None):
def OnHklShow(event=None,Print=True):
PatternId = G2frame.PatternId
peaks = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame,PatternId, 'Index Peak List'))
controls,bravais,cells,dminx,ssopt,magcells = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame,PatternId, 'Unit Cells List'))
Expand Down Expand Up @@ -4381,14 4397,19 @@ def OnHklShow(event=None):
peaks = [G2indx.IndexPeaks(peaks[0],G2frame.HKL)[1],peaks[1]] #keep esds from peak fit
M20,X20 = G2indx.calc_M20(peaks[0],G2frame.HKL)
G2frame.HKL = np.array(G2frame.HKL)
if len(G2frame.HKL):
print (' new M20,X20: %.2f %d, fraction found: %.3f for %s' \
%(M20,X20,float(len(peaks[0]))/len(G2frame.HKL),Symb))
frfnd = 0.0
Nhkl = len(G2frame.HKL)
if Nhkl:
frfnd = min(1.0,float(len(peaks[0]))/Nhkl)
if Print:
print (' new M20,X20: %.2f %d, fraction found: %.3f for %s'%(M20,X20,frfnd,Symb))
result = [Symb,False,M20,X20,Nhkl,frfnd]
G2frame.GPXtree.SetItemPyData(G2gd.GetGPXtreeItemId(G2frame,PatternId, 'Index Peak List'),peaks)
if 'PKS' in G2frame.GPXtree.GetItemText(G2frame.PatternId):
G2plt.PlotPowderLines(G2frame)
else:
G2plt.PlotPatterns(G2frame)
return result

def OnSortCells(event):
controls,bravais,cells,dminx,ssopt,magcells = G2frame.GPXtree.GetItemPyData(UnitCellsId)
Expand Down Expand Up @@ -4417,6 4438,7 @@ def CopyUnitCell(event):
controls[5] = bravaisSymb[cell[0]]
controls[6:13] = cell[1:8]
controls[13] = spaceGroups[bravaisSymb.index(controls[5])]
ssopt['SgResults'] = []
# G2frame.dataWindow.RefineCell.Enable(True) # set in UpdateUnitCellsGrid
elif magcells:
for phase in magcells:
Expand Down Expand Up @@ -5763,7 5785,7 @@ def OnKvecSearch(event):
wx.EndBusyCursor()
return

# grab the search option. By default, we woule search over those
# grab the search option. By default, we would search over those
# high symmetry points only.
kvs_option_map = {
"HighSymPts": 0,
Expand Down Expand Up @@ -6329,6 6351,31 @@ def OnClearCells(event):
mainSizer.Add(ssSizer,0)

G2frame.dataWindow.currentGrids = []
if len(ssopt.get('SgResults',[])):
mainSizer.Add(wx.StaticText(parent=G2frame.dataWindow,label='\n Space Group Results:'))
colLabels = ['Sp Grp','use','M20','X20','Nhkl','fr. found']
Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_BOOL,wg.GRID_VALUE_FLOAT ':10,2',wg.GRID_VALUE_NUMBER,
wg.GRID_VALUE_NUMBER,wg.GRID_VALUE_FLOAT ':10,3']
rowLabels = []
table = []
for result in ssopt['SgResults']:
rowLabels.append('')
row = result
table.append(row)
SgTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
SgDisplay = G2G.GSGrid(G2frame.dataWindow)
SgDisplay.SetTable(SgTable, True)
SgDisplay.Bind(wg.EVT_GRID_CELL_LEFT_CLICK,OnSelectSgrp)
SgDisplay.SetRowLabelSize(0)
SgDisplay.AutoSizeColumns(False)
for r in range(SgDisplay.GetNumberRows()):
for c in range(SgDisplay.GetNumberCols()):
if c == 1:
SgDisplay.SetReadOnly(r,c,isReadOnly=False)
else:
SgDisplay.SetReadOnly(r,c,isReadOnly=True)
mainSizer.Add(SgDisplay)

if cells:
mode = 0
try: # for Cell sym, 1st entry is cell xform matrix;
Expand Down

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