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root/OpenMD/branches/development/src/primitives/RigidBody.hpp
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Comparing:
trunk/src/primitives/RigidBody.hpp (file contents), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/primitives/RigidBody.hpp (file contents), 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).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
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   */
42  
43   /**
# Line 95 | Line 96 | namespace OpenMD{
96       */
97      virtual Mat3x3d getI();
98  
98 –
99 –    /** Sets the internal unit frame of this stuntdouble by three euler angles */
100 –    void setElectroFrameFromEuler(RealType phi, RealType theta, RealType psi);
101 –        
99      /**
100       * Returns the gradient of this stuntdouble
101 <     * @return the inertia tensor of this stuntdouble
105 <     * @see #setI
101 >     * @return the gradient of this stuntdouble
102       */
103      virtual std::vector<RealType> getGrad();
104  
# Line 116 | Line 112 | namespace OpenMD{
112      /** Converts Atomic forces and torques to total forces and torques */
113      void calcForcesAndTorques();
114  
115 <    /** Converts Atomic forces and torques to total forces and torques and computes the rigid body contribution to the virial.  Returns the rigid body contribution to the virial as a 3x3 matrix. */
115 >    /**
116 >        Converts Atomic forces and torques to total forces and torques
117 >        and computes the rigid body contribution to the virial.
118 >        Returns the rigid body contribution to the virial as a 3x3
119 >        matrix.
120 >        */
121      Mat3x3d calcForcesAndTorquesAndVirial();
122 <
122 >    
123      /** update the positions of atoms belong to this rigidbody */
124      void updateAtoms();
125  
# Line 149 | Line 150 | namespace OpenMD{
150      /**
151       * Returns the atoms of this rigid body
152       * @return the atoms of this rigid body in a vector
153 <     * @deprecate
153 >     * @deprecated
154       */          
155      std::vector<Atom*> getAtoms() {
156        return atoms_;

Comparing:
trunk/src/primitives/RigidBody.hpp (property svn:keywords), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/primitives/RigidBody.hpp (property svn:keywords), Revision 1850 by gezelter, Wed Feb 20 15:39:39 2013 UTC

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