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root/OpenMD/branches/development/src/parallel/ForceDecomposition.cpp
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Comparing branches/development/src/parallel/ForceDecomposition.cpp (file contents):
Revision 1723 by gezelter, Thu May 24 20:59:54 2012 UTC vs.
Revision 1787 by gezelter, Wed Aug 29 18:13:11 2012 UTC

# Line 49 | Line 49 | namespace OpenMD {
49   namespace OpenMD {
50  
51    ForceDecomposition::ForceDecomposition(SimInfo* info, InteractionManager* iMan) : info_(info), interactionMan_(iMan), needVelocities_(false) {
52 +
53      sman_ = info_->getSnapshotManager();
54      storageLayout_ = sman_->getStorageLayout();
55      ff_ = info_->getForceField();
# Line 98 | Line 99 | namespace OpenMD {
99      sdat.atype = atypesLocal[atom1];
100  
101      sdat.pot = &embeddingPot;
102 +    sdat.excludedPot = &excludedSelfPot;
103  
104 <    if (storageLayout_ & DataStorage::dslElectroFrame) {
105 <      sdat.eFrame = &(snap_->atomData.electroFrame[atom1]);
104 >    if (storageLayout_ & DataStorage::dslDipole) {
105 >      sdat.dipole = &(snap_->atomData.dipole[atom1]);
106      }
107 <    
107 >
108 >    if (storageLayout_ & DataStorage::dslQuadrupole) {
109 >      sdat.quadrupole = &(snap_->atomData.quadrupole[atom1]);
110 >    }
111 >
112      if (storageLayout_ & DataStorage::dslTorque) {
113        sdat.t = &(snap_->atomData.torque[atom1]);
114      }
# Line 126 | Line 132 | namespace OpenMD {
132      if (storageLayout_ & DataStorage::dslParticlePot) {
133        sdat.particlePot = &(snap_->atomData.particlePot[atom1]);
134      }
135 +    
136 +    if (storageLayout_ & DataStorage::dslFlucQPosition) {
137 +      sdat.flucQ = &(snap_->atomData.flucQPos[atom1]);
138 +    }
139 +    
140 +    if (storageLayout_ & DataStorage::dslFlucQForce) {
141 +      sdat.dVdFQ = &(snap_->atomData.flucQFrc[atom1]);
142 +    }
143    }
144  
145    bool ForceDecomposition::checkNeighborList() {
# Line 163 | Line 177 | namespace OpenMD {
177    }
178  
179    void ForceDecomposition::addToHeatFlux(Vector3d hf) {
180 <    snap_->frameData.conductiveHeatFlux += hf;
180 >    Vector3d chf = snap_->getConductiveHeatFlux();
181 >    chf += hf;
182 >    snap_->setConductiveHeatFlux(chf);
183    }
184    void ForceDecomposition::setHeatFlux(Vector3d hf) {
185 <    snap_->frameData.conductiveHeatFlux = hf;
185 >    snap_->setConductiveHeatFlux(hf);
186    }
187  
188   }

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