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root/OpenMD/trunk/src/parallel/ForceDecomposition.cpp
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Comparing branches/development/src/parallel/ForceDecomposition.cpp (file contents):
Revision 1572 by gezelter, Sun May 29 01:49:17 2011 UTC vs.
Revision 1581 by gezelter, Mon Jun 13 22:13:12 2011 UTC

# Line 47 | Line 47 | namespace OpenMD {
47   using namespace std;
48   namespace OpenMD {
49  
50 <  ForceDecomposition::ForceDecomposition(SimInfo* info) : info_(info) {
50 >  ForceDecomposition::ForceDecomposition(SimInfo* info, InteractionManager* iMan) : info_(info), interactionMan_(iMan) {
51      sman_ = info_->getSnapshotManager();
52      storageLayout_ = sman_->getStorageLayout();
53      ff_ = info_->getForceField();
54 +    userChoseCutoff_ = false;
55  
56      Globals* simParams_ = info_->getSimParams();    
57    
# Line 86 | Line 87 | namespace OpenMD {
87      cellOffsets_.push_back( Vector3i(1, -1,1) );
88    }
89  
90 <  SelfData ForceDecomposition::fillSelfData(int atom1) {
91 <    SelfData sdat;
90 >  void ForceDecomposition::fillSelfData(SelfData sdat, int atom1) {
91 >    
92      // Still Missing atype, skippedCharge, potVec pot,
93      if (storageLayout_ & DataStorage::dslElectroFrame) {
94        sdat.eFrame = &(snap_->atomData.electroFrame[atom1]);
# Line 109 | Line 110 | namespace OpenMD {
110        sdat.dfrhodrho = &(snap_->atomData.functionalDerivative[atom1]);
111      }
112  
113 <    return sdat;    
113 >    if (storageLayout_ & DataStorage::dslParticlePot) {
114 >      sdat.particlePot = &(snap_->atomData.particlePot[atom1]);
115 >    }
116    }
117  
118    bool ForceDecomposition::checkNeighborList() {

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