| 42 |
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#include <cmath> |
| 43 |
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#include "restraints/ThermoIntegrationForceManager.hpp" |
| 44 |
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#include "integrators/Integrator.hpp" |
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+ |
#include "math/SquareMatrix3.hpp" |
| 46 |
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#include "primitives/Molecule.hpp" |
| 47 |
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#include "utils/simError.h" |
| 48 |
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#include "utils/OOPSEConstant.hpp" |
| 92 |
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// build the scaling factor used to modulate the forces and torques |
| 93 |
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factor_ = pow(tIntLambda_, tIntK_); |
| 94 |
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|
| 94 |
– |
printf("%f is the factor\n",factor_); |
| 95 |
– |
|
| 95 |
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} |
| 96 |
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|
| 97 |
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ThermoIntegrationForceManager::~ThermoIntegrationForceManager(){ |
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StuntDouble* integrableObject; |
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Vector3d frc; |
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Vector3d trq; |
| 109 |
+ |
Mat3x3d tempTau; |
| 110 |
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|
| 111 |
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// perform the standard calcForces first |
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ForceManager::calcForces(needPotential, needStress); |
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lrPot_ *= factor_; |
| 141 |
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curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_; |
| 142 |
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|
| 143 |
< |
|
| 143 |
> |
// scale the pressure tensor |
| 144 |
> |
tempTau = curSnapshot->statData.getTau(); |
| 145 |
> |
tempTau *= factor_; |
| 146 |
> |
curSnapshot->statData.setTau(tempTau); |
| 147 |
> |
|
| 148 |
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// do crystal restraint forces for thermodynamic integration |
| 149 |
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if (simParam->getUseSolidThermInt()) { |
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