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root/OpenMD/trunk/src/restraints/ThermoIntegrationForceManager.cpp
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Comparing trunk/src/restraints/ThermoIntegrationForceManager.cpp (file contents):
Revision 419 by chrisfen, Thu Mar 10 16:15:13 2005 UTC vs.
Revision 431 by chrisfen, Fri Mar 11 00:43:19 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 91 | Line 92 | namespace oopse {
92      // build the scaling factor used to modulate the forces and torques
93      factor_ = pow(tIntLambda_, tIntK_);
94  
95 <    printf("%f is the factor\n",factor_);
96 <    
95 >    sprintf(painCave.errMsg,"%f is the factor\n",factor_);
96 >    painCave.isFatal = 0;
97 >    simError();  
98 >
99    }
100    
101    ThermoIntegrationForceManager::~ThermoIntegrationForceManager(){
# Line 107 | Line 110 | namespace oopse {
110      StuntDouble* integrableObject;
111      Vector3d frc;
112      Vector3d trq;
113 +    Mat3x3d tempTau;
114      
115      // perform the standard calcForces first
116      ForceManager::calcForces(needPotential, needStress);
# Line 130 | Line 134 | namespace oopse {
134            integrableObject->setTrq(trq);
135          }
136        }
133 –      
134 –      // set vraw to be the unmodulated potential
135 –      lrPot_ = curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL];
136 –      curSnapshot->statData[Stats::VRAW] = lrPot_;
137 –      
138 –      // modulate the potential and update the snapshot
139 –      lrPot_ *= factor_;
140 –      curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_;
137      }
138 +  
139 +    // set vraw to be the unmodulated potential
140 +    lrPot_ = curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL];
141 +    curSnapshot->statData[Stats::VRAW] = lrPot_;
142      
143 +    // modulate the potential and update the snapshot
144 +    lrPot_ *= factor_;
145 +    curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_;
146 +    
147 +    // scale the pressure tensor
148 +    tempTau = curSnapshot->statData.getTau();
149 +    tempTau *= factor_;
150 +    curSnapshot->statData.setTau(tempTau);
151 +
152      // do crystal restraint forces for thermodynamic integration
153      if (simParam->getUseSolidThermInt()) {
154        

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