apoCHARMM 1.0.0
High-performance molecular dynamics simulations on GPUs
 
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CudaLangevinPistonIntegrator Member List

This is the complete list of members for CudaLangevinPistonIntegrator, including all inherited members.

alloc(const int n)CudaLangevinPistonIntegratorprotected
allocateLangevinPistonVariables(void)CudaLangevinPistonIntegratorprotected
computeLangevinPistonMass(void)CudaLangevinPistonIntegratorprotected
computeNoseHooverPistonMass(void)CudaLangevinPistonIntegratorprotected
CudaIntegrator(void)CudaIntegrator
CudaIntegrator(const double timeStep)CudaIntegrator
CudaIntegrator(const double timeStep, const int debugPrintFrequency)CudaIntegrator
CudaLangevinPistonIntegrator(const double timeStep)CudaLangevinPistonIntegrator
dealloc(void)CudaLangevinPistonIntegratorprotected
getAverageOldTemperature(void) constCudaLangevinPistonIntegrator
getAverageOldTemperature(void)CudaLangevinPistonIntegrator
getAveragePressureScalar(void) constCudaLangevinPistonIntegrator
getAveragePressureScalar(void)CudaLangevinPistonIntegrator
getAveragePressureTensor(void) constCudaLangevinPistonIntegrator
getAveragePressureTensor(void)CudaLangevinPistonIntegrator
getAverageTemperature(void) constCudaLangevinPistonIntegrator
getAverageTemperature(void)CudaLangevinPistonIntegrator
getCharmmContext(void) constCudaIntegrator
getCharmmContext(void)CudaIntegrator
getCoordsDelta(void) constCudaIntegrator
getCoordsDelta(void)CudaIntegrator
getCoordsDeltaPrevious(void) constCudaIntegrator
getCoordsDeltaPrevious(void)CudaIntegrator
getCrystalType(void) constCudaLangevinPistonIntegrator
getCurrentPropagatedStep(void) constCudaIntegrator
getInstantaneousPressureScalar(void) constCudaLangevinPistonIntegrator
getInstantaneousPressureScalar(void)CudaLangevinPistonIntegrator
getInstantaneousPressureTensor(void) constCudaLangevinPistonIntegrator
getInstantaneousPressureTensor(void)CudaLangevinPistonIntegrator
getInstantaneousSurfaceTension(void)CudaLangevinPistonIntegrator
getInstantaneousTemperature(void)CudaLangevinPistonIntegrator
getIntegratorDescriptors(void)CudaIntegratorvirtual
getKineticEnergy(void) constCudaLangevinPistonIntegrator
getKineticEnergy(void)CudaLangevinPistonIntegrator
getLangevinPistonDeltaPosition(void) constCudaLangevinPistonIntegrator
getLangevinPistonDeltaPosition(void)CudaLangevinPistonIntegrator
getLangevinPistonDeltaPositionPredicted(void) constCudaLangevinPistonIntegrator
getLangevinPistonDeltaPositionPredicted(void)CudaLangevinPistonIntegrator
getLangevinPistonDeltaPositionPrevious(void) constCudaLangevinPistonIntegrator
getLangevinPistonDeltaPositionPrevious(void)CudaLangevinPistonIntegrator
getLangevinPistonDeltaPressure(void) constCudaLangevinPistonIntegrator
getLangevinPistonDeltaPressure(void)CudaLangevinPistonIntegrator
getLangevinPistonFrictionSeed(void) constCudaLangevinPistonIntegrator
getLangevinPistonHalfStepPosition(void) constCudaLangevinPistonIntegrator
getLangevinPistonHalfStepPosition(void)CudaLangevinPistonIntegrator
getLangevinPistonHalfStepVelocity(void) constCudaLangevinPistonIntegrator
getLangevinPistonHalfStepVelocity(void)CudaLangevinPistonIntegrator
getLangevinPistonMass(void) constCudaLangevinPistonIntegrator
getLangevinPistonMass(void)CudaLangevinPistonIntegrator
getLangevinPistonOnStepPosition(void) constCudaLangevinPistonIntegrator
getLangevinPistonOnStepPosition(void)CudaLangevinPistonIntegrator
getLangevinPistonOnStepVelocity(void) constCudaLangevinPistonIntegrator
getLangevinPistonOnStepVelocity(void)CudaLangevinPistonIntegrator
getMaxPredictorCorrectorIterations(void) constCudaLangevinPistonIntegrator
getNoseHooverPistonForce(void) constCudaLangevinPistonIntegrator
getNoseHooverPistonForce(void)CudaLangevinPistonIntegrator
getNoseHooverPistonForcePrevious(void) constCudaLangevinPistonIntegrator
getNoseHooverPistonForcePrevious(void)CudaLangevinPistonIntegrator
getNoseHooverPistonMass(void) constCudaLangevinPistonIntegrator
getNoseHooverPistonMass(void)CudaLangevinPistonIntegrator
getNoseHooverPistonVelocity(void) constCudaLangevinPistonIntegrator
getNoseHooverPistonVelocity(void)CudaLangevinPistonIntegrator
getNoseHooverPistonVelocityPrevious(void) constCudaLangevinPistonIntegrator
getNoseHooverPistonVelocityPrevious(void)CudaLangevinPistonIntegrator
getNumSteps(void) constCudaIntegrator
getReferencePressureTensor(void) constCudaLangevinPistonIntegrator
getReferencePressureTensor(void)CudaLangevinPistonIntegrator
getReferenceTemperature(void) constCudaLangevinPistonIntegrator
getReportFreqList(void) constCudaIntegrator
getReportFreqList(void)CudaIntegrator
getRngSequencePos(void) constCudaLangevinPistonIntegrator
getRngStates(void) constCudaLangevinPistonIntegrator
getSubscribers(void) constCudaIntegrator
getSubscribers(void)CudaIntegrator
getTimeStep(void) constCudaIntegrator
getTotNumSteps(void) constCudaIntegrator
initialize(void) finalCudaIntegratorvirtual
initializeFromRestartFile(const std::filesystem::path &rstFilePath) finalCudaIntegratorvirtual
initializeFromRestartFileImpl(const std::filesystem::path &rstFilePath) overrideCudaLangevinPistonIntegratorprotectedvirtual
initializeImpl(void) overrideCudaLangevinPistonIntegratorprotectedvirtual
initializeRng(void)CudaLangevinPistonIntegratorprotected
m_AveragePressureScalarCudaLangevinPistonIntegratorprotected
m_AveragePressureTensorCudaLangevinPistonIntegratorprotected
m_AverageTemperatureCudaLangevinPistonIntegratorprotected
m_AverageWindowSizeCudaLangevinPistonIntegratorprotected
m_ConstantSurfaceTensionFlagCudaLangevinPistonIntegratorprotected
m_ContextCudaIntegratorprotected
m_CoordsDeltaCudaIntegratorprotected
m_CoordsDeltaPredictedCudaLangevinPistonIntegratorprotected
m_CoordsDeltaPreviousCudaIntegratorprotected
m_CoordsRefCudaIntegratorprotected
m_CrystalTypeCudaLangevinPistonIntegratorprotected
m_CurrentPropagatedStepCudaIntegratorprotected
m_DebugPrintFrequencyCudaIntegratorprotected
m_DeltaKineticPressureTensorCudaLangevinPistonIntegratorprotected
m_DeltaPressureTensorCudaLangevinPistonIntegratorprotected
m_HalfStepCrystalFactorCudaLangevinPistonIntegratorprotected
m_HolonomicConstraintCudaIntegratorprotected
m_HolonomicConstraintForcesCudaLangevinPistonIntegratorprotected
m_HolonomicConstraintVirialCudaLangevinPistonIntegratorprotected
m_IntegratorMemcpyStreamCudaIntegratorprotected
m_IntegratorStreamCudaIntegratorprotected
m_IntegratorTypeNameCudaIntegratorprotected
m_KineticEnergyCudaLangevinPistonIntegratorprotected
m_KineticEnergyPartialSumsCudaLangevinPistonIntegratorprotected
m_KineticPressureTensorCudaLangevinPistonIntegratorprotected
m_LangevinPistonDegreesOfFreedomCudaLangevinPistonIntegratorprotected
m_LangevinPistonDeltaPositionCudaLangevinPistonIntegratorprotected
m_LangevinPistonDeltaPositionPredictedCudaLangevinPistonIntegratorprotected
m_LangevinPistonDeltaPositionPreviousCudaLangevinPistonIntegratorprotected
m_LangevinPistonDeltaPressureCudaLangevinPistonIntegratorprotected
m_LangevinPistonHalfStepPositionCudaLangevinPistonIntegratorprotected
m_LangevinPistonHalfStepVelocityCudaLangevinPistonIntegratorprotected
m_LangevinPistonInverseMassCudaLangevinPistonIntegratorprotected
m_LangevinPistonMassCudaLangevinPistonIntegratorprotected
m_LangevinPistonOnStepPositionCudaLangevinPistonIntegratorprotected
m_LangevinPistonOnStepVelocityCudaLangevinPistonIntegratorprotected
m_MaxPredictorCorrectorIterationsCudaLangevinPistonIntegratorprotected
m_NonbondedListUpdateFrequencyCudaIntegratorprotected
m_NoseHooverPistonForceCudaLangevinPistonIntegratorprotected
m_NoseHooverPistonForcePreviousCudaLangevinPistonIntegratorprotected
m_NoseHooverPistonMassCudaLangevinPistonIntegratorprotected
m_NoseHooverPistonVelocityCudaLangevinPistonIntegratorprotected
m_NoseHooverPistonVelocityPreviousCudaLangevinPistonIntegratorprotected
m_NumStepsCudaIntegratorprotected
m_OnStepCrystalFactorCudaLangevinPistonIntegratorprotected
m_PalphaCudaLangevinPistonIntegratorprotected
m_PbfactCudaLangevinPistonIntegratorprotected
m_PgammaCudaLangevinPistonIntegratorprotected
m_PressureReductionPartialSumsCudaLangevinPistonIntegratorprotected
m_PressureScalarCudaLangevinPistonIntegratorprotected
m_PressureTensorCudaLangevinPistonIntegratorprotected
m_PrfwdCudaLangevinPistonIntegratorprotected
m_ReferencePressureTensorCudaLangevinPistonIntegratorprotected
m_ReferenceTemperatureCudaLangevinPistonIntegratorprotected
m_RemoveCenterOfMassFrequencyCudaIntegratorprotected
m_ReportFreqListCudaIntegratorprotected
m_RngSequencePosCudaLangevinPistonIntegratorprotected
m_RngStatesCudaLangevinPistonIntegratorprotected
m_SeedCudaLangevinPistonIntegratorprotected
m_StaticDeltaPressureTensorCudaLangevinPistonIntegratorprotected
m_StepsSinceNeighborListUpdateCudaIntegratorprotected
m_SubscribersCudaIntegratorprotected
m_SurfaceTensionCudaLangevinPistonIntegratorprotected
m_TimeStepCudaIntegratorprotected
m_TimfacCudaIntegratorprotected
m_TotNumStepsCudaIntegratorprotected
m_UsingHolonomicConstraintsCudaIntegratorprotected
m_UsingNoseHooverThermostatCudaLangevinPistonIntegratorprotected
m_UsingOldTemperatureCudaLangevinPistonIntegratorprotected
propagate(const int numSteps)CudaIntegrator
propagateOneStep(void) finalCudaIntegratorvirtual
propagateOneStepImpl(void) overrideCudaLangevinPistonIntegratorprotectedvirtual
removeCenterOfMassMotion(void)CudaLangevinPistonIntegratorprotected
reportIfNeeded(const int istep)CudaIntegratorprotected
requirePropagationReady(void) constCudaIntegratorprotected
resetAverages(void)CudaLangevinPistonIntegrator
setCharmmContext(std::shared_ptr< CharmmContext > ctx) finalCudaIntegratorvirtual
setConstantSurfaceTension(const bool constantSurfaceTensionFlag)CudaLangevinPistonIntegrator
setCrystalType(const CRYSTAL crystalType)CudaLangevinPistonIntegrator
setDebugPrintFrequency(const int freq)CudaIntegrator
setLangevinPistonFriction(const double pgamma)CudaLangevinPistonIntegrator
setLangevinPistonFrictionSeed(const std::uint64_t seed)CudaLangevinPistonIntegrator
setLangevinPistonMass(const std::vector< double > &mass)CudaLangevinPistonIntegrator
setMaxPredictorCorrectorIterations(const int maxPredictorCorrectorIterations)CudaLangevinPistonIntegrator
setNonbondedListUpdateFrequency(const int freq)CudaIntegrator
setNoseHooverPistonForce(const double noseHooverPistonForce)CudaLangevinPistonIntegrator
setNoseHooverPistonForcePrevious(const double noseHooverPistonForcePrevious)CudaLangevinPistonIntegrator
setNoseHooverPistonMass(const double noseHooverPistonMass)CudaLangevinPistonIntegrator
setNoseHooverPistonVelocity(const double noseHooverPistonVelocity)CudaLangevinPistonIntegrator
setNoseHooverPistonVelocityPrevious(const double noseHooverPistonVelocityPrevious)CudaLangevinPistonIntegrator
setReferencePressure(const std::vector< double > &referencePressure)CudaLangevinPistonIntegrator
setReferenceTemperature(const double referenceTemperature)CudaLangevinPistonIntegrator
setRemoveCenterOfMassFrequency(const int freq)CudaIntegrator
setRngSequencePos(const unsigned long long int rngSequencePos)CudaLangevinPistonIntegrator
setRngStateData(const unsigned long long int position, const std::vector< curandStatePhilox4_32_10_t > &states)CudaLangevinPistonIntegratorprotected
setRngStates(const std::string &rngStateString)CudaLangevinPistonIntegrator
setTimeStep(const double dt)CudaIntegrator
subscribe(std::shared_ptr< Subscriber > sub)CudaIntegrator
subscribe(const std::vector< std::shared_ptr< Subscriber > > &sublist)CudaIntegrator
unsubscribe(std::shared_ptr< Subscriber > sub)CudaIntegrator
unsubscribe(const std::vector< std::shared_ptr< Subscriber > > &sublist)CudaIntegrator
useNoseHooverThermostat(const bool usingNoseHooverThermostat)CudaLangevinPistonIntegrator
useOldTemperature(const bool usingOldTemperature)CudaLangevinPistonIntegrator
usingOldTemperature(void) constCudaLangevinPistonIntegrator
~CudaIntegrator(void) noexceptCudaIntegratorvirtual
~CudaLangevinPistonIntegrator(void) noexcept overrideCudaLangevinPistonIntegrator