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#include <math.h> |
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#include <iostream> |
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using namespace std; |
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#ifdef IS_MPI |
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#include <mpi.h> |
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#endif //is_mpi |
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double mass = integrableObject->getMass(); |
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Vector3d vel = integrableObject->getVel(); |
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kinetic = mass * (vel[0]*vel[0] + vel[1]*vel[1] + vel[2]*vel[2]); |
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kinetic += mass * (vel[0]*vel[0] + vel[1]*vel[1] + vel[2]*vel[2]); |
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if (integrableObject->isDirectional()) { |
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angMom = integrableObject->getJ(); |
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Mat3x3d tensor; |
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double pressure; |
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this->getPressureTensor(tensor); |
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tensor = getPressureTensor(); |
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pressure = OOPSEConstant::pressureConvert * (tensor(0, 0) + tensor(1, 1) + tensor(2, 2)) / 3.0; |
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return pressure; |
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} |
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void Thermo::getPressureTensor(Mat3x3d pressureTensor) { |
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Mat3x3d Thermo::getPressureTensor() { |
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// returns pressure tensor in units amu*fs^-2*Ang^-1 |
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// routine derived via viral theorem description in: |
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// Paci, E. and Marchi, M. J.Phys.Chem. 1996, 100, 4314-4322 |
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Mat3x3d pressureTensor; |
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Mat3x3d p_local(0.0); |
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Mat3x3d p_global(0.0); |
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Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
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Mat3x3d tau = curSnapshot->statData.getTau(); |
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pressureTensor = p_global + OOPSEConstant::energyConvert/volume * tau; |
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pressureTensor = (p_global + OOPSEConstant::energyConvert* tau)/volume; |
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return pressureTensor; |
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} |
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void Thermo::saveStat(){ |
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stat[Stats::TOTAL_ENERGY] = stat[Stats::KINETIC_ENERGY] + stat[Stats::POTENTIAL_ENERGY] ; |
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stat[Stats::TEMPERATURE] = getTemperature(); |
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stat[Stats::PRESSURE] = getPressure(); |
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stat[Stats::VOLUME] = currSnapshot->getVolume(); |
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stat[Stats::VOLUME] = getVolume(); |
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/**@todo need refactorying*/ |
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//Conserved Quantity is set by integrator and time is set by setTime |
