 Timestamp:
 Apr 11, 2021 2:48:38 PM (2 years ago)
 Location:
 trunk
 Files:

 2 edited
Legend:
 Unmodified
 Added
 Removed

trunk/GSASIIlattice.py
r4880 r4881 724 724 725 725 def Uij2Ueqv(Uij,GS,Amat): 726 ''' returns 1/3 trace of diagonalized U matrix''' 726 ''' returns 1/3 trace of diagonalized U matrix 727 :param Uij: numpy array [Uij] 728 :param GS: Uij too betaij conversion matrix 729 :param Amat: crystal to Cartesian transformation matrix 730 :returns: 1/3 trace of diagonalized U matrix 731 :returns: True if nonpositivedefinate; False otherwise 732 ''' 727 733 U = np.multiply(U6toUij(Uij),GS) 728 734 U = np.inner(Amat,np.inner(U,Amat).T) 729 735 E,R = nl.eigh(U) 730 return np.sum(E)/3. 736 return np.sum(E)/3.,E[0] < 0. 731 737 732 738 def CosAngle(U,V,G): 
trunk/GSASIIphsGUI.py
r4855 r4881 79 79 WHITE = wx.Colour(255,255,255) 80 80 BLACK = wx.Colour(0,0,0) 81 RED = wx.Colour(255,0,0) 81 82 WACV = wx.ALIGN_CENTER_VERTICAL 82 83 mapDefault = G2elem.mapDefault … … 3470 3471 cj = colU11+i 3471 3472 Atoms.SetCellTextColour(row,cj,BLACK) 3473 if G2lat.Uij2Ueqv(atomData[row][colU11:colU11+6],GS,Amat)[1]: 3474 Atoms.SetCellTextColour(row,cj,RED) 3472 3475 Atoms.SetCellStyle(row,cj,VERY_LIGHT_GREY,True) 3473 3476 if CSI[2][i] and 'U' not in rbExcl: … … 3476 3479 Atoms.SetCellStyle(row,colUiso,WHITE,False) 3477 3480 Atoms.SetCellTextColour(row,colUiso,BLACK) 3481 if atomData[row][colUiso] < 0.: 3482 Atoms.SetCellTextColour(row,colUiso,RED) 3478 3483 if 'U' in rbExcl: 3479 3484 Atoms.SetCellStyle(row,colUiso,VERY_LIGHT_GREY,True) … … 3511 3516 SetupDrawingData() 3512 3517 generalData = data['General'] 3518 cell = generalData['Cell'][1:7] 3519 Amat = G2lat.cell2AB(cell)[0] 3520 GS = G2lat.cell2GS(cell) 3513 3521 SpnFlp = generalData['SGData'].get('SpnFlp',[]) 3514 3522 atomData = data['Atoms']
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