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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 1613 by gezelter, Thu Aug 18 20:18:19 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;
92 <    // Still Missing atype, skippedCharge, potVec pot,
90 >  void ForceDecomposition::fillSelfData(SelfData &sdat, int atom1) {
91 >
92 >    sdat.atype = atypesLocal[atom1];
93 >
94 >    sdat.pot = &embeddingPot;
95 >        
96 >    // Still Missing skippedCharge
97      if (storageLayout_ & DataStorage::dslElectroFrame) {
98        sdat.eFrame = &(snap_->atomData.electroFrame[atom1]);
99      }
# Line 109 | Line 114 | namespace OpenMD {
114        sdat.dfrhodrho = &(snap_->atomData.functionalDerivative[atom1]);
115      }
116  
117 <    return sdat;    
117 >    if (storageLayout_ & DataStorage::dslSkippedCharge) {
118 >      sdat.skippedCharge = &(snap_->atomData.skippedCharge[atom1]);
119 >    }
120 >
121 >    if (storageLayout_ & DataStorage::dslParticlePot) {
122 >      sdat.particlePot = &(snap_->atomData.particlePot[atom1]);
123 >    }
124    }
125  
126    bool ForceDecomposition::checkNeighborList() {
# Line 137 | Line 148 | namespace OpenMD {
148      // a conservative test of list skin crossings
149      dispmax = 2.0 * sqrt (3.0 * dispmax * dispmax);
150  
151 <    return (dispmax > skinThickness_);    
151 >
152 >    if (dispmax > skinThickness_)
153 >      return (dispmax > skinThickness_);  
154 >
155 >    return false;
156    }
157   }

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