Changeset 2328 for trunk/GSASIImath.py
 Timestamp:
 Jun 16, 2016 4:06:26 PM (7 years ago)
 File:

 1 edited
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trunk/GSASIImath.py
r2327 r2328 1528 1528 # GSASIIpath.IPyBreak() 1529 1529 return dist 1530 1531 def CalcDistDeriv(distance_dict, distance_atoms, parmDict): 1532 if not len(parmDict): 1533 return None 1534 pId = distance_dict['pId'] 1535 pfx = '%d::'%(pId) 1536 A = [parmDict['%s::A%d'%(pId,i)] for i in range(6)] 1537 Amat = G2lat.cell2AB(G2lat.A2cell(A))[0] 1538 Oxyz = [parmDict['%s::A%s:%d'%(pId,x,distance_atoms[0])] for x in ['x','y','z']] 1539 Txyz = [parmDict['%s::A%s:%d'%(pId,x,distance_atoms[1])] for x in ['x','y','z']] 1540 inv = 1 1541 symNo = distance_dict['symNo'] 1542 Tunit = distance_dict['cellNo'] 1543 SGData = distance_dict['SGData'] 1544 deriv = getDistDerv(Oxyz,Txyz,Amat,Tunit,symNo,SGData) 1545 return deriv 1530 1546 1531 def CalcDistSu(distance_dict, distance_atoms, parmDict,covData={}):1532 '''default doc string1533 1534 :param type name: description1535 1536 :returns: type name: description1537 1538 '''1539 sig = 0.0011540 1541 return sig1542 1543 1547 def CalcAngle(angle_dict, angle_atoms, parmDict): 1544 1548 if not len(parmDict): … … 1573 1577 return angle 1574 1578 1575 def CalcAngleSu(angle_dict, angle_atoms, parmDict,covData={}): 1576 '''default doc string 1577 1578 :param type name: description 1579 1580 :returns: type name: description 1581 1582 ''' 1583 sig = 0.5 1584 1585 return sig 1579 def CalcAngleDeriv(angle_dict, angle_atoms, parmDict): 1580 if not len(parmDict): 1581 return None 1582 pId = angle_dict['pId'] 1583 pfx = '%d::'%(pId) 1584 A = [parmDict['%s::A%d'%(pId,i)] for i in range(6)] 1585 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) 1593 return deriv 1586 1594 1587 1595 def getSyXYZ(XYZ,ops,SGData):
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