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root/OpenMD/trunk/src/parallel/ForceMatrixDecomposition.cpp
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Comparing trunk/src/parallel/ForceMatrixDecomposition.cpp (file contents):
Revision 2062 by gezelter, Tue Mar 3 16:40:39 2015 UTC vs.
Revision 2077 by gezelter, Mon Mar 9 17:10:26 2015 UTC

# Line 686 | Line 686 | namespace OpenMD {
686      AtomPlanPotRow->scatter(pot_row, pot_temp);
687      AtomPlanPotRow->scatter(expot_row, expot_temp);
688  
689 <    for (int ii = 0;  ii < pot_temp.size(); ii++ )
689 >    for (std::size_t ii = 0;  ii < pot_temp.size(); ii++ )
690        pairwisePot += pot_temp[ii];
691  
692 <    for (int ii = 0;  ii < expot_temp.size(); ii++ )
692 >    for (std::size_t ii = 0;  ii < expot_temp.size(); ii++ )
693        excludedPot += expot_temp[ii];
694 <        
694 >    
695      if (storageLayout_ & DataStorage::dslParticlePot) {
696        // This is the pairwise contribution to the particle pot.  The
697        // embedding contribution is added in each of the low level
# Line 714 | Line 714 | namespace OpenMD {
714      AtomPlanPotColumn->scatter(pot_col, pot_temp);    
715      AtomPlanPotColumn->scatter(expot_col, expot_temp);    
716      
717 <    for (int ii = 0;  ii < pot_temp.size(); ii++ )
717 >    for (std::size_t ii = 0;  ii < pot_temp.size(); ii++ )
718        pairwisePot += pot_temp[ii];    
719  
720 <    for (int ii = 0;  ii < expot_temp.size(); ii++ )
720 >    for (std::size_t ii = 0;  ii < expot_temp.size(); ii++ )
721        excludedPot += expot_temp[ii];    
722 <
722 >    
723      if (storageLayout_ & DataStorage::dslParticlePot) {
724        // This is the pairwise contribution to the particle pot.  The
725        // embedding contribution is added in each of the low level
# Line 833 | Line 833 | namespace OpenMD {
833   #endif
834    }
835    
836 <  inline Vector3d ForceMatrixDecomposition::getIntergroupVector(int cg1,
837 <                                                                int cg2){
836 >  Vector3d ForceMatrixDecomposition::getIntergroupVector(int cg1,
837 >                                                         int cg2){
838  
839      Vector3d d;
840   #ifdef IS_MPI
# Line 913 | Line 913 | namespace OpenMD {
913  
914    }
915      
916 <  inline Vector3d ForceMatrixDecomposition::getInteratomicVector(int atom1,
917 <                                                                 int atom2){
916 >  Vector3d ForceMatrixDecomposition::getInteratomicVector(int atom1,
917 >                                                          int atom2){
918      Vector3d d;
919      
920   #ifdef IS_MPI
# Line 1508 | Line 1508 | namespace OpenMD {
1508          }
1509          
1510          // find xyz-indices of cell that cutoffGroup is in.
1511 <        whichCell.x() = nCells_.x() * scaled.x();
1512 <        whichCell.y() = nCells_.y() * scaled.y();
1513 <        whichCell.z() = nCells_.z() * scaled.z();
1511 >        whichCell.x() = int(nCells_.x() * scaled.x());
1512 >        whichCell.y() = int(nCells_.y() * scaled.y());
1513 >        whichCell.z() = int(nCells_.z() * scaled.z());
1514          
1515 –        // find single index of this cell:
1516 –        int m1 = Vlinear(whichCell, nCells_);
1517 –
1515          for (vector<Vector3i>::iterator os = cellOffsets_.begin();
1516               os != cellOffsets_.end(); ++os) {
1517                

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