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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 1575 by gezelter, Fri Jun 3 21:39:49 2011 UTC vs.
Revision 1586 by gezelter, Tue Jun 21 06:34:35 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 = ff_->getAtomType(idents[atom1]);
93 >        
94 >    // Still Missing skippedCharge
95      if (storageLayout_ & DataStorage::dslElectroFrame) {
96        sdat.eFrame = &(snap_->atomData.electroFrame[atom1]);
97      }
# Line 109 | Line 112 | namespace OpenMD {
112        sdat.dfrhodrho = &(snap_->atomData.functionalDerivative[atom1]);
113      }
114  
115 +    if (storageLayout_ & DataStorage::dslSkippedCharge) {
116 +      sdat.skippedCharge = &(snap_->atomData.skippedCharge[atom1]);
117 +    }
118 +
119      if (storageLayout_ & DataStorage::dslParticlePot) {
120        sdat.particlePot = &(snap_->atomData.particlePot[atom1]);
121      }
115 –
116 –    return sdat;    
122    }
123  
124    bool ForceDecomposition::checkNeighborList() {
# Line 123 | Line 128 | namespace OpenMD {
128      // if we have changed the group identities or haven't set up the
129      // saved positions we automatically will need a neighbor list update:
130  
131 <    if ( saved_CG_positions_.size() != nGroups ) return true;
131 >    if ( saved_CG_positions_.size() != nGroups ) {
132 >      cerr << "build because size\n";
133 >      return true;
134 >    }
135  
136      RealType dispmax = 0.0;
137      Vector3d disp;    
# Line 141 | Line 149 | namespace OpenMD {
149      // a conservative test of list skin crossings
150      dispmax = 2.0 * sqrt (3.0 * dispmax * dispmax);
151  
152 <    return (dispmax > skinThickness_);    
152 >
153 >    if (dispmax > skinThickness_) {
154 >      cerr << "build because movement\n";
155 >      return (dispmax > skinThickness_);  
156 >    } else {
157 >      cerr << "not rebuilding\n";
158 >    }
159 >    return false;
160    }
161   }

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