Changeset 4595 for trunk/GSASIIstrMath.py

Timestamp:

Oct 15, 2020 5:43:24 PM (2 years ago)

Author:

toby

Message:

add RB sym axis; implement in RB add; minor RB GUI reorg

File:

• trunk/GSASIIstrMath.py (modified) (5 diffs)

trunk/GSASIIstrMath.py

@@ -151 +151 @@
                     
 def ApplyRBModelDervs(dFdvDict,parmDict,rigidbodyDict,Phase):
-    'Needs a doc string'
+    'Computes rigid body derivatives'
     atxIds = ['dAx:','dAy:','dAz:']
     atuIds = ['AU11:','AU22:','AU33:','AU12:','AU13:','AU23:']
@@ -177 +177 @@
     RBModels =  Phase['RBModels']
     for irb,RBObj in enumerate(RBModels.get('Vector',[])):
+        symAxis = RBObj.get('symAxis')
         VModel = RBData['Vector'][RBObj['RBId']]
         Q = RBObj['Orient'][0]
@@ -198 +199 @@
             for iv in range(4):
                 Q[iv] -= dx
-                XYZ1 = G2mth.RotateRBXYZ(Bmat,Cart,G2mth.normQ(Q))
+                XYZ1 = G2mth.RotateRBXYZ(Bmat,Cart,G2mth.normQ(Q),symAxis)
                 Q[iv] += 2.*dx
-                XYZ2 = G2mth.RotateRBXYZ(Bmat,Cart,G2mth.normQ(Q))
+                XYZ2 = G2mth.RotateRBXYZ(Bmat,Cart,G2mth.normQ(Q),symAxis)
                 Q[iv] -= dx
                 dXdO = (XYZ2[ia]-XYZ1[ia])/(2.*dx)
@@ -238 +239 @@
 
     for irb,RBObj in enumerate(RBModels.get('Residue',[])):
+        symAxis = RBObj.get('symAxis')
         Q = RBObj['Orient'][0]
         jrb = RRBIds.index(RBObj['RBId'])
@@ -263 +265 @@
             for iv in range(4):
                 Q[iv] -= dx
-                XYZ1 = G2mth.RotateRBXYZ(Bmat,Cart,G2mth.normQ(Q))
+                XYZ1 = G2mth.RotateRBXYZ(Bmat,Cart,G2mth.normQ(Q),symAxis)
                 Q[iv] += 2.*dx
-                XYZ2 = G2mth.RotateRBXYZ(Bmat,Cart,G2mth.normQ(Q))
+                XYZ2 = G2mth.RotateRBXYZ(Bmat,Cart,G2mth.normQ(Q),symAxis)
                 Q[iv] -= dx
                 dXdO = (XYZ2[ia]-XYZ1[ia])/(2.*dx)