Changeset 2329


Ignore:
Timestamp:
Jun 17, 2016 6:37:32 AM (5 years ago)
Author:
vondreele
Message:

sequential table distance & angle now OK, esds for distance OK, non yet for angle

Location:
trunk
Files:
3 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIgrid.py

    r2328 r2329  
    28072807
    28082808    def AddNewAnglePseudoVar(event):
     2809        obj = None
    28092810        dlg = G2exG.AngleDialog(
    28102811            G2frame.dataDisplay,Phases,PSvarDict,
     
    34733474                derivs = G2mth.CalcAngleDeriv(obj.angle_dict,obj.angle_atoms, parmDict)
    34743475                pId = obj.angle_dict['pId']
    3475                 aId,bId = obj.distance_atoms
     3476                aId,bId = obj.angle_atoms
    34763477                varyNames = ['%d::dA%s:%d'%(pId,ip,aId) for ip in ['x','y','z']]
    34773478                varyNames += ['%d::dA%s:%d'%(pId,ip,bId[0]) for ip in ['x','y','z']]
  • trunk/GSASIImath.py

    r2328 r2329  
    15381538    Oxyz = [parmDict['%s::A%s:%d'%(pId,x,distance_atoms[0])] for x in ['x','y','z']]
    15391539    Txyz = [parmDict['%s::A%s:%d'%(pId,x,distance_atoms[1])] for x in ['x','y','z']]
    1540     inv = 1
    15411540    symNo = distance_dict['symNo']
    15421541    Tunit = distance_dict['cellNo']
     
    15841583    A = [parmDict['%s::A%d'%(pId,i)] for i in range(6)]
    15851584    Amat = G2lat.cell2AB(G2lat.A2cell(A))[0]
    1586     Oxyz = [parmDict['%s::A%s:%d'%(pId,x,distance_atoms[0])] for x in ['x','y','z']]
    1587     Txyz = [parmDict['%s::A%s:%d'%(pId,x,distance_atoms[1])] for x in ['x','y','z']]
    1588     inv = 1
    1589     symNo = distance_dict['symNo']
    1590     Tunit = distance_dict['cellNo']
    1591     SGData = distance_dict['SGData']   
    1592     deriv = getDistDerv(Oxyz,Txyz,Amat,Tunit,symNo,SGData)
     1585    Oxyz = [parmDict['%s::A%s:%d'%(pId,x,angle_atoms[0])] for x in ['x','y','z']]
     1586    Axyz = [parmDict['%s::A%s:%d'%(pId,x,angle_atoms[1][0])] for x in ['x','y','z']]
     1587    Bxyz = [parmDict['%s::A%s:%d'%(pId,x,angle_atoms[1][1])] for x in ['x','y','z']]
     1588    symNo = angle_dict['symNo']
     1589    Tunit = angle_dict['cellNo']
     1590    SGData = angle_dict['SGData']   
     1591    deriv = getAngleDerv(Oxyz,Axyz,Bxyz,Amat,Tunit,symNo,SGData)
    15931592    return deriv
    15941593
    15951594def getSyXYZ(XYZ,ops,SGData):
    1596     '''default doc stringvec
    1597    
     1595    '''default doc
    15981596   
    15991597    :param type name: description
     
    19041902        Txyz[i] -= dx
    19051903    return deriv
     1904   
     1905def getAngleDerv(Oxyz,Axyz,Bxyz,Amat,Tunit,symNo,SGData):
     1906    dx = .00001
     1907    deriv = np.zeros(9)
     1908
     1909
     1910    return deriv
     1911   
    19061912   
    19071913def getAngSig(VA,VB,Amat,SGData,covData={}):
  • trunk/GSASIIobj.py

    r2327 r2329  
    20482048#            GSASIIpath.IPyBreak()
    20492049            dist = G2mth.CalcDist(self.eObj.distance_dict, self.eObj.distance_atoms, self.parmDict)
    2050             self.su = G2mth.CalcDistSu(self.eObj.distance_dict, self.eObj.distance_atoms, self.parmDict)
    20512050            return dist
    20522051        elif self.eObj.expression.startswith('Angle'):
    20532052            angle = G2mth.CalcAngle(self.eObj.angle_dict, self.eObj.angle_atoms, self.parmDict)
    2054             self.su = G2mth.CalcAngleSu(self.eObj.angle_dict, self.eObj.angle_atoms, self.parmDict)
    20552053            return angle
    20562054        if self.compiledExpr is None:
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