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root/OpenMD/branches/devel_omp/src/brains/ForceManager.cpp
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Comparing branches/development/src/brains/ForceManager.cpp (file contents):
Revision 1568 by gezelter, Sat Apr 30 02:54:02 2011 UTC vs.
Revision 1569 by gezelter, Thu May 26 13:55:04 2011 UTC

# Line 72 | Line 72 | namespace OpenMD {
72    
73    void ForceManager::calcForces() {
74      
75 <    if (!info_->isFortranInitialized()) {
75 >    if (!info_->isTopologyDone()) {
76        info_->update();
77        interactionMan_->setSimInfo(info_);
78        interactionMan_->initialize();
79        swfun_ = interactionMan_->getSwitchingFunction();
80        fDecomp_->distributeInitialData();
81 <      info_->setupFortran();
81 >      info_->prepareTopology();
82      }
83      
84      preCalculation();  
# Line 383 | Line 383 | namespace OpenMD {
383                for (vector<int>::iterator ia = atomListRow.begin();
384                     ia != atomListRow.end(); ++ia) {            
385                  atom1 = (*ia);                
386 <                mf = fDecomp_->getMfactRow(atom1);
386 >                mf = fDecomp_->getMassFactorRow(atom1);
387                  // fg is the force on atom ia due to cutoff group's
388                  // presence in switching region
389                  fg = swderiv * d_grp * mf;
# Line 401 | Line 401 | namespace OpenMD {
401                for (vector<int>::iterator jb = atomListColumn.begin();
402                     jb != atomListColumn.end(); ++jb) {              
403                  atom2 = (*jb);
404 <                mf = fDecomp_->getMfactColumn(atom2);
404 >                mf = fDecomp_->getMassFactorColumn(atom2);
405                  // fg is the force on atom jb due to cutoff group's
406                  // presence in switching region
407                  fg = -swderiv * d_grp * mf;

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