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root/OpenMD/branches/development/src/restraints/ObjectRestraint.cpp
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Comparing branches/development/src/restraints/ObjectRestraint.cpp (file contents):
Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC vs.
Revision 1850 by gezelter, Wed Feb 20 15:39:39 2013 UTC

# Line 35 | Line 35
35   *                                                                      
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).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
# Line 71 | Line 71 | namespace OpenMD {
71  
72        Quat4d quat = temp.toQuaternion();
73  
74 <      RealType twistAngle, swingAngle;
74 >      RealType twistAngle;
75        Vector3d swingAxis;
76        RealType swingX, swingY;
77        
78        quat.toSwingTwist(swingX, swingY, twistAngle);
79  
80 –
80        RealType dVdtwist, dVdswingX, dVdswingY;
81        RealType dTwist, dSwingX, dSwingY;
82        RealType p;

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