Changeset 4595 for trunk/GSASIIstrMath.py
- Timestamp:
- Oct 15, 2020 5:43:24 PM (2 years ago)
- File:
-
- 1 edited
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trunk/GSASIIstrMath.py
r4557 r4595 151 151 152 152 def ApplyRBModelDervs(dFdvDict,parmDict,rigidbodyDict,Phase): 153 ' Needs a doc string'153 'Computes rigid body derivatives' 154 154 atxIds = ['dAx:','dAy:','dAz:'] 155 155 atuIds = ['AU11:','AU22:','AU33:','AU12:','AU13:','AU23:'] … … 177 177 RBModels = Phase['RBModels'] 178 178 for irb,RBObj in enumerate(RBModels.get('Vector',[])): 179 symAxis = RBObj.get('symAxis') 179 180 VModel = RBData['Vector'][RBObj['RBId']] 180 181 Q = RBObj['Orient'][0] … … 198 199 for iv in range(4): 199 200 Q[iv] -= dx 200 XYZ1 = G2mth.RotateRBXYZ(Bmat,Cart,G2mth.normQ(Q) )201 XYZ1 = G2mth.RotateRBXYZ(Bmat,Cart,G2mth.normQ(Q),symAxis) 201 202 Q[iv] += 2.*dx 202 XYZ2 = G2mth.RotateRBXYZ(Bmat,Cart,G2mth.normQ(Q) )203 XYZ2 = G2mth.RotateRBXYZ(Bmat,Cart,G2mth.normQ(Q),symAxis) 203 204 Q[iv] -= dx 204 205 dXdO = (XYZ2[ia]-XYZ1[ia])/(2.*dx) … … 238 239 239 240 for irb,RBObj in enumerate(RBModels.get('Residue',[])): 241 symAxis = RBObj.get('symAxis') 240 242 Q = RBObj['Orient'][0] 241 243 jrb = RRBIds.index(RBObj['RBId']) … … 263 265 for iv in range(4): 264 266 Q[iv] -= dx 265 XYZ1 = G2mth.RotateRBXYZ(Bmat,Cart,G2mth.normQ(Q) )267 XYZ1 = G2mth.RotateRBXYZ(Bmat,Cart,G2mth.normQ(Q),symAxis) 266 268 Q[iv] += 2.*dx 267 XYZ2 = G2mth.RotateRBXYZ(Bmat,Cart,G2mth.normQ(Q) )269 XYZ2 = G2mth.RotateRBXYZ(Bmat,Cart,G2mth.normQ(Q),symAxis) 268 270 Q[iv] -= dx 269 271 dXdO = (XYZ2[ia]-XYZ1[ia])/(2.*dx)
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