ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/branches/development/src/brains/Snapshot.hpp
(Generate patch)

Comparing branches/development/src/brains/Snapshot.hpp (file contents):
Revision 1715 by gezelter, Tue May 22 21:55:31 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 79 | Line 87 | namespace OpenMD{
87      Vector3d COM;             /**< location of center of mass */
88      Vector3d COMvel;          /**< system center of mass velocity */
89      Vector3d COMw;            /**< system center of mass angular velocity */
90 <    Mat3x3d tau;              /**< stress tensor */
90 >    Mat3x3d stressTensor;     /**< stress tensor */
91      Mat3x3d pressureTensor;   /**< pressure tensor */
92      Vector3d systemDipole;    /**< total system dipole moment */
93 +    Vector3d conductiveHeatFlux; /**< heat flux vector (conductive only) */
94    };
95  
96  
# Line 121 | Line 130 | namespace OpenMD{
130        frameData.COM = V3Zero;            
131        frameData.COMvel = V3Zero;          
132        frameData.COMw = V3Zero;            
133 <      frameData.tau = Mat3x3d(0.0);              
133 >      frameData.stressTensor = Mat3x3d(0.0);              
134        frameData.pressureTensor = Mat3x3d(0.0);  
135 <      frameData.systemDipole = 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 153 | Line 163 | namespace OpenMD{
163        frameData.COM = V3Zero;            
164        frameData.COMvel = V3Zero;          
165        frameData.COMw = V3Zero;            
166 <      frameData.tau = Mat3x3d(0.0);              
166 >      frameData.stressTensor = Mat3x3d(0.0);              
167        frameData.pressureTensor = Mat3x3d(0.0);  
168        frameData.systemDipole = V3Zero;            
169 +      frameData.conductiveHeatFlux = Vector3d(0.0, 0.0, 0.0);            
170      }
171      
172      /** Returns the id of this Snapshot */
# Line 282 | Line 293 | namespace OpenMD{
293        frameData.eta = eta;
294      }
295  
296 <    Mat3x3d getTau() {
297 <      return frameData.tau;
296 >    Mat3x3d getStressTensor() {
297 >      return frameData.stressTensor;
298      }
299          
300 <    void setTau(const Mat3x3d& tau) {
301 <      frameData.tau = tau;
300 >    void setStressTensor(const Mat3x3d& stressTensor) {
301 >      frameData.stressTensor = stressTensor;
302      }
303  
304 +    Vector3d getConductiveHeatFlux() {
305 +      return frameData.conductiveHeatFlux;
306 +    }
307 +        
308 +    void setConductiveHeatFlux(const Vector3d& heatFlux) {
309 +      frameData.conductiveHeatFlux = heatFlux;
310 +    }
311 +
312      bool hasCOM() {
313        return hasCOM_;
314      }

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines