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root/OpenMD/branches/development/src/brains/Snapshot.hpp
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Comparing branches/development/src/brains/Snapshot.hpp (file contents):
Revision 1723 by gezelter, Thu May 24 20:59:54 2012 UTC vs.
Revision 1757 by gezelter, Tue Jun 19 02:11:07 2012 UTC

# Line 54 | Line 54
54   #include <vector>
55  
56   #include "brains/DataStorage.hpp"
57 + #include "nonbonded/NonBondedInteraction.hpp"
58   #include "brains/Stats.hpp"
59  
60   namespace OpenMD{
# Line 69 | Line 70 | namespace OpenMD{
70      RealType totalEnergy;     /**< total energy of this frame */
71      RealType kineticEnergy;   /**< kinetic energy of this frame */
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 bondPotential;   /**< bonded contribution to the potential */
76 +    RealType bendPotential;   /**< angle-bending contribution to the potential */
77 +    RealType torsionPotential; /**< dihedral (torsion angle) contribution to the potential */
78 +    RealType inversionPotential; /**< inversion (planarity) contribution to the potential */
79 +    potVec   lrPotentials;    /**< breakdown of long-range potentials by family */
80      RealType temperature;     /**< temperature of this frame */
81      RealType chi;             /**< thermostat velocity */
82      RealType integralOfChiDt; /**< the actual thermostat */
# Line 124 | Line 132 | namespace OpenMD{
132        frameData.COMw = V3Zero;            
133        frameData.stressTensor = Mat3x3d(0.0);              
134        frameData.pressureTensor = Mat3x3d(0.0);  
135 <      frameData.systemDipole = V3Zero;            
136 <      frameData.conductiveHeatFlux = V3Zero;            
135 >      frameData.systemDipole = Vector3d(0.0);            
136 >      frameData.conductiveHeatFlux = Vector3d(0.0, 0.0, 0.0);
137      }
138  
139      Snapshot(int nAtoms, int nRigidbodies, int nCutoffGroups,
# Line 158 | Line 166 | namespace OpenMD{
166        frameData.stressTensor = Mat3x3d(0.0);              
167        frameData.pressureTensor = Mat3x3d(0.0);  
168        frameData.systemDipole = V3Zero;            
169 <      frameData.conductiveHeatFlux = V3Zero;            
169 >      frameData.conductiveHeatFlux = Vector3d(0.0, 0.0, 0.0);            
170      }
171      
172      /** Returns the id of this Snapshot */

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