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root/OpenMD/branches/development/src/visitors/ReplacementVisitor.cpp
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Comparing:
trunk/src/visitors/ReplacementVisitor.cpp (file contents), Revision 1456 by gezelter, Fri Jun 25 17:40:24 2010 UTC vs.
branches/development/src/visitors/ReplacementVisitor.cpp (file contents), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC

# Line 36 | Line 36
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38   * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
39 > * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   #include <cstring>
# Line 120 | Line 121 | namespace OpenMD {
121          
122      pos = datom->getPos();
123      vel = datom->getVel();
124 <    frc = datom->getFrc();
124 <    trq = datom->getTrq();
124 >
125      j   = datom->getJ();
126      I   = datom->getI();
127      A   = datom->getA();
128 +
129      skewMat(0, 0) =  0;
130      skewMat(0, 1) =  j[2] / I(2, 2);
131      skewMat(0, 2) = -j[1] / I(1, 1);    
# Line 134 | Line 135 | namespace OpenMD {
135      skewMat(2, 0) =  j[1] / I(1, 1);
136      skewMat(2, 1) = -j[0] / I(0, 0);
137      skewMat(2, 2) =  0;
137 –
138      Mat3x3d mat = (A * skewMat).transpose();
139      
140      // We need A^T to convert from body-fixed to space-fixed:

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