Changeset 4442

Timestamp:

May 26, 2020 2:38:22 PM (4 years ago)

Author:

toby

Message:

better atom selection; try to fix packaging bug

Files:

• install/g2complete/meta.yaml.template (modified) (1 diff)
• install/g2full/construct.yaml.template (modified) (1 diff)
• trunk/GSASIIphsGUI.py (modified) (12 diffs)

install/g2complete/meta.yaml.template

@@ -10 +10 @@
 
 requirements:
+  build:
+    - python>=3.7
+    - numpy>=1.18
   run:
     - python>=3.7

install/g2full/construct.yaml.template

@@ -4 +4 @@
 
 channels:
-#  - http://repo.continuum.io/pkgs/free/
   - http://repo.continuum.io/pkgs/main/
 

trunk/GSASIIphsGUI.py

@@ -1096 +1096 @@
 #### Phase editing routines
 ################################################################################
+def getAtomSelections(AtmTbl,action='action'):
+    '''get selected atoms from table or ask user if none are selected'''
+    indx = AtmTbl.GetSelectedRows()
+    indx += [row for row,col in AtmTbl.GetSelectedCells()]
+    for top,bottom in zip([r for r,c in AtmTbl.GetSelectionBlockTopLeft()],
+                          [r for r,c in AtmTbl.GetSelectionBlockBottomRight()]):
+            indx += list(range(top,bottom+1))
+    indx = list(set(indx))
+    if indx: return indx
+    choices = []
+    for i in range(AtmTbl.GetNumberRows()):
+        val = AtmTbl.GetCellValue(i,0)
+        if val in choices:
+            val += '_' + str(i)
+        choices.append(val)
+    if not choices: return
+    dlg = G2G.G2MultiChoiceDialog(AtmTbl.GetTopLevelParent(),
+        'Select atoms','Select atoms for '+action,choices)
+    if dlg.ShowModal() == wx.ID_OK:
+        indx = dlg.GetSelections()
+    dlg.Destroy()
+    return indx
+
 def SetPhaseWindow(phasePage,mainSizer=None,Scroll=0):
     if mainSizer is not None:
@@ -3444 +3467 @@
         '''Inserts a new atom into list immediately before every selected atom
         '''
-        indx = GetSelectedAtoms()
+        indx = getAtomSelections(Atoms)
         for a in reversed(sorted(indx)):
             AtomInsert(a,0.,0.,0.)
@@ -3464 +3487 @@
         '''Adds H atoms to fill out coordination sphere for selected atoms
         '''
-        indx = GetSelectedAtoms()
+        indx = getAtomSelections(Atoms)
         if not indx: return
         DisAglCtls = {}
@@ -3593 +3616 @@
         cx = colLabels.index('x')
         ci = colLabels.index('I/A')
-        indx = GetSelectedAtoms()
+        indx = getAtomSelections(Atoms)
         if len(indx) != 1:
             G2frame.ErrorDialog('Atom move error','Only one atom can be moved')
@@ -3692 +3715 @@
         HydIds = data['General']['HydIds']
         ci = colLabels.index('I/A')
-        indx = GetSelectedAtoms()
+        indx = getAtomSelections(Atoms)
         IDs = []
         if not indx: return
@@ -3718 +3741 @@
             G2frame.dataWindow.AtomEdit.Enable(G2G.wxID_UPDATEHATOM,False)
         event.StopPropagation()
-
-    def GetSelectedAtoms(action='action'):
-        '''Get all atoms that are selected by row or by having any cell 
-        selected. If no atoms are selected ask user.
-        '''
-        indx = list(set([row for row,col in Atoms.GetSelectedCells()]+Atoms.GetSelectedRows()))
-        # if indx:
-        #     return indx
-        # else:
-        #     G2G.G2MessageBox(G2frame,'Warning: no atoms were selected','Nothing selected')
-        if indx: return indx
-        choices = []
-        for i in range(Atoms.GetNumberRows()):
-            val = Atoms.GetCellValue(i,0)
-            if val in choices:
-                val += '_' + Atoms.GetCellValue(i,5)
-            choices.append(val)
-        if not choices: return
-        dlg = G2G.G2MultiChoiceDialog(Atoms.GetTopLevelParent(),
-            'Select atoms','Select atoms for '+action,choices)
-        if dlg.ShowModal() == wx.ID_OK:
-            indx = dlg.GetSelections()
-        dlg.Destroy()
-        return indx
         
     def AtomRefine(event):
         colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
         c = colLabels.index('refine')
-        indx = GetSelectedAtoms()
+        indx = getAtomSelections(Atoms)
         if not indx: return
         atomData = data['Atoms']
@@ -3768 +3767 @@
 
     def AtomModify(event):
-        indx = GetSelectedAtoms()
+        indx = getAtomSelections(Atoms)
         if not indx: return
         atomData = data['Atoms']
@@ -3878 +3877 @@
 
     def AtomTransform(event):
-        indx = GetSelectedAtoms()
+        indx = getAtomSelections(Atoms)
         if not indx: return
         generalData = data['General']
@@ -3947 +3946 @@
 #            'yz':np.array([[0,i,j] for i in range(3) for j in range(3)])-np.array([1,1,0]),
 #            'xyz':np.array([[i,j,k] for i in range(3) for j in range(3) for k in range(3)])-np.array([1,1,1])}
-#        indx = GetSelectedAtoms()
+#        indx = getAtomSelections(Atoms)
 #        if indx:
 #            generalData = data['General']
@@ -3991 +3990 @@
                 
     def MakeMolecule(event):      
-        indx = GetSelectedAtoms()
+        indx = getAtomSelections(Atoms)
         DisAglCtls = {}
         if indx is not None and len(indx) == 1:
@@ -4040 +4039 @@
     def OnDistAngle(event,fp=None):
         'Compute distances and angles'    
-        indx = GetSelectedAtoms()
+        indx = getAtomSelections(Atoms)
         Oxyz = []
         xyz = []
@@ -7070 +7069 @@
 #### Structure drawing GUI stuff                
 ################################################################################
-    def getAtomSelections(drawAtoms,action='action'):
-        '''get selected atoms from table or ask user if none selected'''
-        #indx = drawAtoms.GetSelectedRows()
-        indx = list(set([row for row,col in drawAtoms.GetSelectedCells()]+
-                            drawAtoms.GetSelectedRows()))
-        if indx: return indx
-        choices = []
-        for i in range(drawAtoms.GetNumberRows()):
-            val = drawAtoms.GetCellValue(i,0)
-            if val in choices:
-                val += '_' + drawAtoms.GetCellValue(i,5)
-            choices.append(val)
-        if not choices: return
-        dlg = G2G.G2MultiChoiceDialog(drawAtoms.GetTopLevelParent(),
-            'Select atoms','Select atoms for '+action,choices)
-        if dlg.ShowModal() == wx.ID_OK:
-            indx = dlg.GetSelections()
-        dlg.Destroy()
-        return indx
-
     def SetupDrawingData():
         generalData = data['General']