Public Member Functions | |
| IonDynamics (Everything &e) | |
| void | step (const IonicGradient &, const double &) |
| void | velocitiesInit () |
| double | computeAcceleration (IonicGradient &) |
Write acceleration into accel in cartesian coordinates and return relevant energy. | |
| void | computeMomentum () |
| Calculate totalMomentum and totalMomentumNorm. | |
| void | computePressure () |
| Updates pressure. | |
| void | computeKineticEnergy () |
Updates kineticEnergy | |
| bool | report (double t) |
| void | run () |
| Run the simulation. | |
Public Attributes | |
| Everything & | e |
| double | initialPotentialEnergy |
| double | kineticEnergy |
| double | potentialEnergy |
| double | pressure |
| double | totalMomentumNorm |
| double | totalMass |
| int | numberOfAtoms |
| vector3 | totalMomentum |
| IonicMinimizer | imin |