| 101 |
|
|
| 102 |
|
ji += (dt2 * PhysicalConstants::energyConvert) * Tb; |
| 103 |
|
|
| 104 |
< |
rotAlgo->rotate(integrableObject, ji, dt); |
| 104 |
> |
rotAlgo_->rotate(integrableObject, ji, dt); |
| 105 |
|
|
| 106 |
|
integrableObject->setJ(ji); |
| 107 |
|
} |
| 110 |
|
} |
| 111 |
|
} //end for(mol = info_->beginMolecule(i)) |
| 112 |
|
|
| 113 |
< |
rattle->constraintA(); |
| 114 |
< |
|
| 113 |
> |
flucQ_->moveA(); |
| 114 |
> |
rattle_->constraintA(); |
| 115 |
|
} |
| 116 |
|
|
| 117 |
|
void NVE::moveB(){ |
| 157 |
|
} |
| 158 |
|
} //end for(mol = info_->beginMolecule(i)) |
| 159 |
|
|
| 160 |
< |
|
| 161 |
< |
rattle->constraintB(); |
| 162 |
< |
|
| 160 |
> |
flucQ_->moveB(); |
| 161 |
> |
rattle_->constraintB(); |
| 162 |
|
} |
| 163 |
|
|
| 164 |
|
|
| 165 |
|
RealType NVE::calcConservedQuantity() { |
| 166 |
< |
return thermo.getTotalE() ; |
| 166 |
> |
return thermo.getTotalE(); |
| 167 |
|
} |
| 168 |
|
|
| 169 |
|
} //end namespace OpenMD |
