Gromacs  2024.2
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gmx::EnergyData Member List

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::EnergyDatastatic
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