Gromacs
2025.0
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This is the complete list of members for gmx::EnergyData, including all inherited members.
addConservedEnergyContribution(EnergyContribution &&energyContribution) | gmx::EnergyData | |
addToConstraintVirial(const tensor virial, Step step) | gmx::EnergyData | |
addToForceVirial(const tensor virial, Step step) | gmx::EnergyData | |
constraintVirial(Step step) | gmx::EnergyData | |
ekindata() | gmx::EnergyData | |
element() | gmx::EnergyData | |
enerdata() | gmx::EnergyData | |
enerdata() const | gmx::EnergyData | |
EnergyData(StatePropagatorData *statePropagatorData, FreeEnergyPerturbationData *freeEnergyPerturbationData, const gmx_mtop_t &globalTopology, const t_inputrec *inputrec, const MDAtoms *mdAtoms, gmx_enerdata_t *enerd, gmx_ekindata_t *ekind, const Constraints *constr, FILE *fplog, t_fcdata *fcd, const MDModulesNotifiers &mdModulesNotifiers, bool isMainRank, ObservablesHistory *observablesHistory, StartingBehavior startingBehavior, bool simulationsShareHamiltonian, pull_t *pullWork) | gmx::EnergyData | |
forceVirial(Step step) | gmx::EnergyData | |
hasReadEkinFromCheckpoint() const | gmx::EnergyData | |
initializeEnergyHistory(StartingBehavior startingBehavior, ObservablesHistory *observablesHistory, EnergyOutput *energyOutput) | gmx::EnergyData | static |
muTot() | gmx::EnergyData | |
needToSumEkinhOld() | gmx::EnergyData | |
pressure(Step step) | gmx::EnergyData | |
setParrinelloRahmanBoxVelocities(std::function< const rvec *()> &&parrinelloRahmanBoxVelocities) | gmx::EnergyData | |
teardown() | gmx::EnergyData | |
totalVirial(Step step) | gmx::EnergyData | |
updateKineticEnergy() | gmx::EnergyData |