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root/OpenMD/trunk/src/brains/Snapshot.hpp
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Comparing trunk/src/brains/Snapshot.hpp (file contents):
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC vs.
Revision 1966 by gezelter, Fri Jan 24 14:17:42 2014 UTC

# Line 72 | Line 72 | namespace OpenMD{
72      RealType potentialEnergy;     /**< potential energy of this frame */
73      RealType shortRangePotential; /**< short-range contributions to the potential*/
74      RealType longRangePotential;  /**< long-range contributions to the potential */
75 +    RealType reciprocalPotential; /**< reciprocal-space contributions to the potential */
76      RealType bondPotential;       /**< bonded contribution to the potential */
77      RealType bendPotential;       /**< angle-bending contribution to the potential */
78      RealType torsionPotential;    /**< dihedral (torsion angle) contribution to the potential */
# Line 130 | Line 131 | namespace OpenMD{
131      int      getNumberOfRigidBodies();
132      /** Returns the number of rigid bodies */
133      int      getNumberOfCutoffGroups();
134 +    /** Returns the number of bytes in a FrameData structure */
135 +    static int getFrameDataSize();
136  
137      /** Returns the H-Matrix */
138      Mat3x3d  getHmat();
# Line 182 | Line 185 | namespace OpenMD{
185      RealType getLongRangePotential();
186      potVec   getLongRangePotentials();
187  
188 +    void     setReciprocalPotential(const RealType rp);
189 +    RealType getReciprocalPotential();
190 +    
191      void     setExcludedPotentials(const potVec exPot);
192      potVec   getExcludedPotentials();
193    

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