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root/OpenMD/trunk/src/restraints/ThermoIntegrationForceManager.cpp
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Comparing trunk/src/restraints/ThermoIntegrationForceManager.cpp (file contents):
Revision 417 by chrisfen, Thu Mar 10 15:10:24 2005 UTC vs.
Revision 423 by chrisfen, Thu Mar 10 19:11:02 2005 UTC

# Line 42 | Line 42
42   #include <cmath>
43   #include "restraints/ThermoIntegrationForceManager.hpp"
44   #include "integrators/Integrator.hpp"
45 + #include "math/SquareMatrix3.hpp"
46   #include "primitives/Molecule.hpp"
47   #include "utils/simError.h"
48   #include "utils/OOPSEConstant.hpp"
# Line 90 | Line 91 | namespace oopse {
91      
92      // build the scaling factor used to modulate the forces and torques
93      factor_ = pow(tIntLambda_, tIntK_);
94 <    
94 >
95    }
96    
97    ThermoIntegrationForceManager::~ThermoIntegrationForceManager(){
# Line 105 | Line 106 | namespace oopse {
106      StuntDouble* integrableObject;
107      Vector3d frc;
108      Vector3d trq;
109 +    Mat3x3d tempTau;
110      
109 –    curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
110 –    
111      // perform the standard calcForces first
112      ForceManager::calcForces(needPotential, needStress);
113      
114 +    curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
115 +
116      // now scale forces and torques of all the integrableObjects
117        
118      for (mol = info_->beginMolecule(mi); mol != NULL;
# Line 128 | Line 130 | namespace oopse {
130            integrableObject->setTrq(trq);
131          }
132        }
131 –      
132 –      // set vraw to be the unmodulated potential
133 –      lrPot_ = curSnapshot->statData[Stats::POTENTIAL_ENERGY];
134 –      curSnapshot->statData[Stats::VRAW] = lrPot_;
135 –      
136 –      // modulate the potential and update the snapshot
137 –      lrPot_ *= factor_;
138 –      curSnapshot->statData[Stats::POTENTIAL_ENERGY] = lrPot_;
133      }
134 +  
135 +    // set vraw to be the unmodulated potential
136 +    lrPot_ = curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL];
137 +    curSnapshot->statData[Stats::VRAW] = lrPot_;
138      
139 +    // modulate the potential and update the snapshot
140 +    lrPot_ *= factor_;
141 +    curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_;
142 +    
143 +    // scale the pressure tensor
144 +    tempTau = curSnapshot->statData.getTau();
145 +    tempTau *= factor_;
146 +    curSnapshot->statData.setTau(tempTau);
147 +
148      // do crystal restraint forces for thermodynamic integration
149      if (simParam->getUseSolidThermInt()) {
150        
151        lrPot_ += restraint_->Calc_Restraint_Forces();
152 <      curSnapshot->statData[Stats::POTENTIAL_ENERGY] = lrPot_;
152 >      curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_;
153        
154        vHarm_ = restraint_->getVharm();
155        curSnapshot->statData[Stats::VHARM] = vHarm_;

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