Changeset 4881 for trunk

Timestamp:

Apr 11, 2021 2:48:38 PM (2 years ago)

Author:

vondreele

Message:

color nonpositive definita thermal parameters in red in Atom list

Location:

trunk

Files:

• GSASIIlattice.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (4 diffs)

trunk/GSASIIlattice.py

@@ -724 +724 @@
     
 def Uij2Ueqv(Uij,GS,Amat):
-    ''' returns 1/3 trace of diagonalized U matrix'''
+    ''' returns 1/3 trace of diagonalized U matrix
+    :param Uij: numpy array [Uij]
+    :param GS: Uij too betaij conversion matrix
+    :param Amat: crystal to Cartesian transformation matrix
+    :returns: 1/3 trace of diagonalized U matrix
+    :returns: True if nonpositive-definate; False otherwise
+    '''
     U = np.multiply(U6toUij(Uij),GS)
     U = np.inner(Amat,np.inner(U,Amat).T)
     E,R = nl.eigh(U)
-    return np.sum(E)/3.
+    return np.sum(E)/3.,E[0] < 0.
         
 def CosAngle(U,V,G):

trunk/GSASIIphsGUI.py

@@ -79 +79 @@
 WHITE = wx.Colour(255,255,255)
 BLACK = wx.Colour(0,0,0)
+RED = wx.Colour(255,0,0)
 WACV = wx.ALIGN_CENTER_VERTICAL
 mapDefault = G2elem.mapDefault
@@ -3470 +3471 @@
                         cj = colU11+i
                         Atoms.SetCellTextColour(row,cj,BLACK)
+                        if G2lat.Uij2Ueqv(atomData[row][colU11:colU11+6],GS,Amat)[1]:
+                            Atoms.SetCellTextColour(row,cj,RED)
                         Atoms.SetCellStyle(row,cj,VERY_LIGHT_GREY,True)
                         if CSI[2][i] and 'U' not in rbExcl:
@@ -3476 +3479 @@
                     Atoms.SetCellStyle(row,colUiso,WHITE,False)
                     Atoms.SetCellTextColour(row,colUiso,BLACK)
+                    if atomData[row][colUiso] < 0.:
+                        Atoms.SetCellTextColour(row,colUiso,RED)
                     if 'U' in rbExcl:
                         Atoms.SetCellStyle(row,colUiso,VERY_LIGHT_GREY,True)
@@ -3511 +3516 @@
             SetupDrawingData()
         generalData = data['General']
+        cell = generalData['Cell'][1:7]
+        Amat = G2lat.cell2AB(cell)[0]
+        GS = G2lat.cell2GS(cell)
         SpnFlp = generalData['SGData'].get('SpnFlp',[])
         atomData = data['Atoms']