Gromacs  2024.2
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gmx::MttkData Member List

This is the complete list of members for gmx::MttkData, including all inherited members.

boxVelocities()gmx::MttkData
build(LegacySimulatorData *legacySimulatorData, ModularSimulatorAlgorithmBuilderHelper *builderHelper, StatePropagatorData *statePropagatorData, EnergyData *energyData, const MttkPropagatorConnectionDetails &mttkPropagatorConnectionDetails)gmx::MttkDatastatic
calculateIntegralIfNeeded()gmx::MttkData
clientID() overridegmx::MttkDatavirtual
dataID()gmx::MttkDatastatic
etaVelocity() const gmx::MttkData
invEtaMass() const gmx::MttkData
kineticEnergy() const gmx::MttkData
MttkData(real ensembleTemperature, real referencePressure, real couplingTimeStep, real couplingTime, real initialVolume, real numDegreesOfFreedom, real simulationTimeStep, const tensor compressibility, const StatePropagatorData *statePropagatorData, MttkPropagatorConnection *mttkPropagatorConnection)gmx::MttkData
MttkData(const MttkData &other)gmx::MttkData
propagatorCallback(Step step) const gmx::MttkData
referencePressure() const gmx::MttkData
restoreCheckpointState(std::optional< ReadCheckpointData > checkpointData, const t_commrec *cr) overridegmx::MttkDatavirtual
saveCheckpointState(std::optional< WriteCheckpointData > checkpointData, const t_commrec *cr) overridegmx::MttkDatavirtual
scale(real scalingFactor, bool scalingAtFullCouplingTimeStep)gmx::MttkData
setEtaVelocity(real etaVelocity, real etaVelocityTimeIncrement)gmx::MttkData
~ICheckpointHelperClient()=defaultgmx::ICheckpointHelperClientvirtual