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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 1582 by gezelter, Tue Jun 14 20:41:44 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() {
# Line 119 | Line 122 | namespace OpenMD {
122      // if we have changed the group identities or haven't set up the
123      // saved positions we automatically will need a neighbor list update:
124  
125 <    if ( saved_CG_positions_.size() != nGroups ) return true;
125 >    if ( saved_CG_positions_.size() != nGroups ) {
126 >      cerr << "build because size\n";
127 >      return true;
128 >    }
129  
130      RealType dispmax = 0.0;
131      Vector3d disp;    
# Line 137 | Line 143 | namespace OpenMD {
143      // a conservative test of list skin crossings
144      dispmax = 2.0 * sqrt (3.0 * dispmax * dispmax);
145  
146 <    return (dispmax > skinThickness_);    
146 >
147 >    if (dispmax > skinThickness_) {
148 >      cerr << "build because movement\n";
149 >      return (dispmax > skinThickness_);  
150 >    }
151 >    return false;
152    }
153   }

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