| 53 |
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| 54 |
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namespace oopse { |
| 55 |
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|
| 56 |
< |
double Thermo::getKinetic() { |
| 56 |
> |
RealType Thermo::getKinetic() { |
| 57 |
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SimInfo::MoleculeIterator miter; |
| 58 |
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std::vector<StuntDouble*>::iterator iiter; |
| 59 |
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Molecule* mol; |
| 64 |
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int i; |
| 65 |
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int j; |
| 66 |
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int k; |
| 67 |
< |
double kinetic = 0.0; |
| 68 |
< |
double kinetic_global = 0.0; |
| 67 |
> |
RealType kinetic = 0.0; |
| 68 |
> |
RealType kinetic_global = 0.0; |
| 69 |
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|
| 70 |
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for (mol = info_->beginMolecule(miter); mol != NULL; mol = info_->nextMolecule(miter)) { |
| 71 |
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for (integrableObject = mol->beginIntegrableObject(iiter); integrableObject != NULL; |
| 72 |
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integrableObject = mol->nextIntegrableObject(iiter)) { |
| 73 |
< |
|
| 74 |
< |
double mass = integrableObject->getMass(); |
| 73 |
> |
|
| 74 |
> |
RealType mass = integrableObject->getMass(); |
| 75 |
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Vector3d vel = integrableObject->getVel(); |
| 76 |
< |
|
| 76 |
> |
|
| 77 |
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kinetic += mass * (vel[0]*vel[0] + vel[1]*vel[1] + vel[2]*vel[2]); |
| 78 |
< |
|
| 78 |
> |
|
| 79 |
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if (integrableObject->isDirectional()) { |
| 80 |
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angMom = integrableObject->getJ(); |
| 81 |
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I = integrableObject->getI(); |
| 96 |
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|
| 97 |
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#ifdef IS_MPI |
| 98 |
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|
| 99 |
< |
MPI_Allreduce(&kinetic, &kinetic_global, 1, MPI_DOUBLE, MPI_SUM, |
| 99 |
> |
MPI_Allreduce(&kinetic, &kinetic_global, 1, MPI_REALTYPE, MPI_SUM, |
| 100 |
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MPI_COMM_WORLD); |
| 101 |
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kinetic = kinetic_global; |
| 102 |
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|
| 107 |
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return kinetic; |
| 108 |
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} |
| 109 |
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|
| 110 |
< |
double Thermo::getPotential() { |
| 111 |
< |
double potential = 0.0; |
| 110 |
> |
RealType Thermo::getPotential() { |
| 111 |
> |
RealType potential = 0.0; |
| 112 |
|
Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 113 |
< |
double shortRangePot_local = curSnapshot->statData[Stats::SHORT_RANGE_POTENTIAL] ; |
| 113 |
> |
RealType shortRangePot_local = curSnapshot->statData[Stats::SHORT_RANGE_POTENTIAL] ; |
| 114 |
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|
| 115 |
|
// Get total potential for entire system from MPI. |
| 116 |
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|
| 117 |
|
#ifdef IS_MPI |
| 118 |
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|
| 119 |
< |
MPI_Allreduce(&shortRangePot_local, &potential, 1, MPI_DOUBLE, MPI_SUM, |
| 119 |
> |
MPI_Allreduce(&shortRangePot_local, &potential, 1, MPI_REALTYPE, MPI_SUM, |
| 120 |
|
MPI_COMM_WORLD); |
| 121 |
|
potential += curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL]; |
| 122 |
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|
| 129 |
|
return potential; |
| 130 |
|
} |
| 131 |
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|
| 132 |
< |
double Thermo::getTotalE() { |
| 133 |
< |
double total; |
| 132 |
> |
RealType Thermo::getTotalE() { |
| 133 |
> |
RealType total; |
| 134 |
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|
| 135 |
|
total = this->getKinetic() + this->getPotential(); |
| 136 |
|
return total; |
| 137 |
|
} |
| 138 |
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|
| 139 |
< |
double Thermo::getTemperature() { |
| 139 |
> |
RealType Thermo::getTemperature() { |
| 140 |
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|
| 141 |
< |
double temperature = ( 2.0 * this->getKinetic() ) / (info_->getNdf()* OOPSEConstant::kb ); |
| 141 |
> |
RealType temperature = ( 2.0 * this->getKinetic() ) / (info_->getNdf()* OOPSEConstant::kb ); |
| 142 |
|
return temperature; |
| 143 |
|
} |
| 144 |
|
|
| 145 |
< |
double Thermo::getVolume() { |
| 145 |
> |
RealType Thermo::getVolume() { |
| 146 |
|
Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 147 |
|
return curSnapshot->getVolume(); |
| 148 |
|
} |
| 149 |
|
|
| 150 |
< |
double Thermo::getPressure() { |
| 150 |
> |
RealType Thermo::getPressure() { |
| 151 |
|
|
| 152 |
|
// Relies on the calculation of the full molecular pressure tensor |
| 153 |
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|
| 154 |
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|
| 155 |
|
Mat3x3d tensor; |
| 156 |
< |
double pressure; |
| 156 |
> |
RealType pressure; |
| 157 |
|
|
| 158 |
|
tensor = getPressureTensor(); |
| 159 |
|
|
| 162 |
|
return pressure; |
| 163 |
|
} |
| 164 |
|
|
| 165 |
< |
double Thermo::getPressure(int direction) { |
| 165 |
> |
RealType Thermo::getPressure(int direction) { |
| 166 |
|
|
| 167 |
|
// Relies on the calculation of the full molecular pressure tensor |
| 168 |
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|
| 169 |
|
|
| 170 |
|
Mat3x3d tensor; |
| 171 |
< |
double pressure; |
| 171 |
> |
RealType pressure; |
| 172 |
|
|
| 173 |
|
tensor = getPressureTensor(); |
| 174 |
|
|
| 195 |
|
for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL; |
| 196 |
|
integrableObject = mol->nextIntegrableObject(j)) { |
| 197 |
|
|
| 198 |
< |
double mass = integrableObject->getMass(); |
| 198 |
> |
RealType mass = integrableObject->getMass(); |
| 199 |
|
Vector3d vcom = integrableObject->getVel(); |
| 200 |
|
p_local += mass * outProduct(vcom, vcom); |
| 201 |
|
} |
| 202 |
|
} |
| 203 |
|
|
| 204 |
|
#ifdef IS_MPI |
| 205 |
< |
MPI_Allreduce(p_local.getArrayPointer(), p_global.getArrayPointer(), 9, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); |
| 205 |
> |
MPI_Allreduce(p_local.getArrayPointer(), p_global.getArrayPointer(), 9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD); |
| 206 |
|
#else |
| 207 |
|
p_global = p_local; |
| 208 |
|
#endif // is_mpi |
| 209 |
|
|
| 210 |
< |
double volume = this->getVolume(); |
| 210 |
> |
RealType volume = this->getVolume(); |
| 211 |
|
Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 212 |
|
Mat3x3d tau = curSnapshot->statData.getTau(); |
| 213 |
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|
