Changeset 2327 for trunk

Timestamp:

Jun 16, 2016 8:34:05 AM (9 years ago)

Author:

vondreele

Message:

dist & angles now work for seq results table; esds are fake

Location:

trunk

Files:

• GSASIIgrid.py (modified) (1 diff)
• GSASIImath.py (modified) (3 diffs)
• GSASIIobj.py (modified) (1 diff)

trunk/GSASIIgrid.py ¶

@@ -3471 +3471 @@
             calcobj.UpdateDict(PSvarDict)
             valList.append(calcobj.EvalExpression())
-            # if calcobj.su is not None: esdList[-1] = calcobj.su
+            if calcobj.su is not None: esdList[-1] = calcobj.su
         if not esdList:
             esdList = None

trunk/GSASIImath.py ¶

@@ -1529 +1529 @@
     return dist    
    
-def CalcDistSig(distance_dict, distance_atoms, parmDict,covData={}):
+def CalcDistSu(distance_dict, distance_atoms, parmDict,covData={}):
     '''default doc string
     
@@ -1537 +1537 @@
     
     '''
-    def calcDist(Atoms,SyOps,Amat):
-        XYZ = []
-        for i,atom in enumerate(Atoms):
-            Inv,M,T,C,U = SyOps[i]
-            XYZ.append(np.array(atom[1:4]))
-            XYZ[-1] = Inv*(np.inner(M,np.array(XYZ[-1]))+T)+C+U
-            XYZ[-1] = np.inner(Amat,XYZ[-1]).T
-        V1 = XYZ[1]-XYZ[0]
-        return np.sqrt(np.sum(V1**2))
-        
-    if not len(parmDict):
-        return 0.
-    pId = distance_dict['pId']
-    pfx = '%d::'%(pId)
-    A = [parmDict['%s::A%d'%(pId,i)] for i in range(6)]
-    Amat = G2lat.cell2AB(G2lat.A2cell(A))[0]
-    Oxyz = [parmDict['%s::A%s:%d'%(pId,x,distance_atoms[0])] for x in ['x','y','z']]
-    Txyz = [parmDict['%s::A%s:%d'%(pId,x,distance_atoms[1])] for x in ['x','y','z']]
-    inv = 1
-    symNo = distance_dict['symNo']
-    if symNo < 0:
-        inv = -1
-        symNo *= -1
-    cen = symNo/100
-    op = symNo%100-1
-    M,T = distance_dict['SGData']['SGOps'][op]
-    D = T*inv+distance_dict['SGData']['SGCen'][cen]
-    D += distance_dict['cellNo']
-    Txyz = np.inner(M*inv,Txyz)+D
-    dist = np.sqrt(np.sum(np.inner(Amat,(Txyz-Oxyz))**2))
-
-    sig = -0.001
-    if 'covMatrix' in covData:
-        parmNames = []
-        dx = .00001
-        dadx = np.zeros(6)
-        for i in range(6):
-            ia = i/3
-            ix = i%3
-            Oxyz[ix+1] += dx
-            a0 = calcDist(Oatoms,SyOps,Amat)
-            Oatoms[ia][ix+1] -= 2*dx
-            dadx[i] = (calcDist(Oatoms,SyOps,Amat)-a0)/(2.*dx)
-        covMatrix = covData['covMatrix']
-        varyList = covData['varyList']
-        DistVcov = getVCov(names,varyList,covMatrix)
-        sig = np.sqrt(np.inner(dadx,np.inner(DistVcov,dadx)))
-        if sig < 0.001:
-            sig = -0.001
-    
-    return Dist,sig
+    sig = 0.001
+    
+    return sig
 
 def CalcAngle(angle_dict, angle_atoms, parmDict):
@@ -1601 +1553 @@
     ABxyz = [Axyz,Bxyz]
     symNo = angle_dict['symNo']
+    vec = np.zeros((2,3))
     for i in range(2):
         inv = 1
         if symNo[i] < 0:
             inv = -1
-            symNo[i] *= -1
-        cen = symNo[i]/100
-        op = symNo[i]%100-1
+        cen = inv*symNo[i]/100
+        op = inv*symNo[i]%100-1
         M,T = angle_dict['SGData']['SGOps'][op]
         D = T*inv+angle_dict['SGData']['SGCen'][cen]
         D += angle_dict['cellNo'][i]
         ABxyz[i] = np.inner(M*inv,ABxyz[i])+D
-        ABxyz[i] = np.inner(Amat,(ABxyz[i]-Oxyz))
-        dist = np.sqrt(np.sum(ABxyz[i]**2))
+        vec[i] = np.inner(Amat,(ABxyz[i]-Oxyz))
+        dist = np.sqrt(np.sum(vec[i]**2))
         if not dist:
             return 0.
-        ABxyz[i] /= dist
-    angle = acosd(np.sum(ABxyz[0]*ABxyz[1]))
+        vec[i] /= dist
+    angle = acosd(np.sum(vec[0]*vec[1]))
+#    GSASIIpath.IPyBreak()
     return angle
 
+def CalcAngleSu(angle_dict, angle_atoms, parmDict,covData={}):
+    '''default doc string
+    
+    :param type name: description
+    
+    :returns: type name: description
+    
+    '''
+    sig = 0.5
+    
+    return sig
+
 def getSyXYZ(XYZ,ops,SGData):
-    '''default doc string
+    '''default doc stringvec
+    
     
     :param type name: description

trunk/GSASIIobj.py ¶

@@ -2046 +2046 @@
         self.su = None
         if self.eObj.expression.startswith('Dist'):
-            dist = 0
 #            GSASIIpath.IPyBreak()
             dist = G2mth.CalcDist(self.eObj.distance_dict, self.eObj.distance_atoms, self.parmDict)
-            #self.su = G2mth.CalcDistSu(self.eObj.distance_dict, self.eObj.distance_atoms, self.parmDict)
+            self.su = G2mth.CalcDistSu(self.eObj.distance_dict, self.eObj.distance_atoms, self.parmDict)
             return dist
         elif self.eObj.expression.startswith('Angle'):
-            angle = 0
-            dist = G2mth.CalcAngle(self.eObj.angle_dict, self.eObj.angle_atoms, self.parmDict)
+            angle = G2mth.CalcAngle(self.eObj.angle_dict, self.eObj.angle_atoms, self.parmDict)
+            self.su = G2mth.CalcAngleSu(self.eObj.angle_dict, self.eObj.angle_atoms, self.parmDict)
             return angle
         if self.compiledExpr is None: