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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 2022 by gezelter, Fri Sep 26 22:22:28 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 97 | Line 98 | namespace OpenMD{
98      Mat3x3d  stressTensor;        /**< stress tensor */
99      Mat3x3d  pressureTensor;      /**< pressure tensor */
100      Vector3d systemDipole;        /**< total system dipole moment */
101 +    Mat3x3d  systemQuadrupole;    /**< total system quadrupole moment */
102      Vector3d conductiveHeatFlux;  /**< heat flux vector (conductive only) */
103      Vector3d convectiveHeatFlux;  /**< heat flux vector (convective only) */
104      RealType conservedQuantity;   /**< anything conserved by the integrator */
# Line 130 | Line 132 | namespace OpenMD{
132      int      getNumberOfRigidBodies();
133      /** Returns the number of rigid bodies */
134      int      getNumberOfCutoffGroups();
135 +    /** Returns the number of bytes in a FrameData structure */
136 +    static int getFrameDataSize();
137  
138      /** Returns the H-Matrix */
139      Mat3x3d  getHmat();
# Line 182 | Line 186 | namespace OpenMD{
186      RealType getLongRangePotential();
187      potVec   getLongRangePotentials();
188  
189 +    void     setReciprocalPotential(const RealType rp);
190 +    RealType getReciprocalPotential();
191 +    
192      void     setExcludedPotentials(const potVec exPot);
193      potVec   getExcludedPotentials();
194    
# Line 226 | Line 233 | namespace OpenMD{
233      Vector3d getSystemDipole();
234      void     setSystemDipole(const Vector3d& bd);
235  
236 +    Mat3x3d  getSystemQuadrupole();
237 +    void     setSystemQuadrupole(const Mat3x3d& bq);
238 +
239      pair<RealType, RealType> getThermostat();
240      void setThermostat(const pair<RealType, RealType>& thermostat);
241  
# Line 267 | Line 277 | namespace OpenMD{
277      bool hasCOMvel;
278      bool hasCOMw;
279      bool hasPressureTensor;    
280 <    bool hasSystemDipole;    
280 >    bool hasSystemDipole;
281 >    bool hasSystemQuadrupole;
282      bool hasConvectiveHeatFlux;
283      bool hasInertiaTensor;
284      bool hasGyrationalVolume;

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