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

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

computeNoseHooverPistonMass(void)CudaNoseHooverIntegratorprotected
CudaIntegrator(void)CudaIntegrator
CudaIntegrator(const double timeStep)CudaIntegrator
CudaIntegrator(const double timeStep, const int debugPrintFrequency)CudaIntegrator
CudaNoseHooverIntegrator(const double timeStep)CudaNoseHooverIntegrator
getAverageTemperature(void) constCudaNoseHooverIntegrator
getAverageTemperature(void)CudaNoseHooverIntegrator
getCharmmContext(void) constCudaIntegrator
getCharmmContext(void)CudaIntegrator
getCoordsDelta(void) constCudaIntegrator
getCoordsDelta(void)CudaIntegrator
getCoordsDeltaPrevious(void) constCudaIntegrator
getCoordsDeltaPrevious(void)CudaIntegrator
getCurrentPropagatedStep(void) constCudaIntegrator
getInstantaneousTemperature(void)CudaNoseHooverIntegrator
getIntegratorDescriptors(void)CudaIntegratorvirtual
getKineticEnergy(void) constCudaNoseHooverIntegrator
getKineticEnergy(void)CudaNoseHooverIntegrator
getMaxPredictorCorrectorIterations(void) constCudaNoseHooverIntegrator
getNoseHooverPistonForce(void) constCudaNoseHooverIntegrator
getNoseHooverPistonForce(void)CudaNoseHooverIntegrator
getNoseHooverPistonForcePrevious(void) constCudaNoseHooverIntegrator
getNoseHooverPistonForcePrevious(void)CudaNoseHooverIntegrator
getNoseHooverPistonMass(void) constCudaNoseHooverIntegrator
getNoseHooverPistonMass(void)CudaNoseHooverIntegrator
getNoseHooverPistonVelocity(void) constCudaNoseHooverIntegrator
getNoseHooverPistonVelocity(void)CudaNoseHooverIntegrator
getNoseHooverPistonVelocityPrevious(void) constCudaNoseHooverIntegrator
getNoseHooverPistonVelocityPrevious(void)CudaNoseHooverIntegrator
getNumSteps(void) constCudaIntegrator
getReferenceTemperature(void) constCudaNoseHooverIntegrator
getReportFreqList(void) constCudaIntegrator
getReportFreqList(void)CudaIntegrator
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) overrideCudaNoseHooverIntegratorprotectedvirtual
initializeImpl(void) overrideCudaNoseHooverIntegratorprotectedvirtual
m_AverageTemperatureCudaNoseHooverIntegratorprotected
m_AverageWindowSizeCudaNoseHooverIntegratorprotected
m_ContextCudaIntegratorprotected
m_CoordsDeltaCudaIntegratorprotected
m_CoordsDeltaPredictedCudaNoseHooverIntegratorprotected
m_CoordsDeltaPreviousCudaIntegratorprotected
m_CoordsRefCudaIntegratorprotected
m_CurrentPropagatedStepCudaIntegratorprotected
m_DebugPrintFrequencyCudaIntegratorprotected
m_HolonomicConstraintCudaIntegratorprotected
m_IntegratorMemcpyStreamCudaIntegratorprotected
m_IntegratorStreamCudaIntegratorprotected
m_IntegratorTypeNameCudaIntegratorprotected
m_KineticEnergyCudaNoseHooverIntegratorprotected
m_KineticEnergyPartialSumsCudaNoseHooverIntegratorprotected
m_MaxPredictorCorrectorIterationsCudaNoseHooverIntegratorprotected
m_NonbondedListUpdateFrequencyCudaIntegratorprotected
m_NoseHooverPistonForceCudaNoseHooverIntegratorprotected
m_NoseHooverPistonForcePreviousCudaNoseHooverIntegratorprotected
m_NoseHooverPistonMassCudaNoseHooverIntegratorprotected
m_NoseHooverPistonVelocityCudaNoseHooverIntegratorprotected
m_NoseHooverPistonVelocityPreviousCudaNoseHooverIntegratorprotected
m_NumStepsCudaIntegratorprotected
m_ReferenceTemperatureCudaNoseHooverIntegratorprotected
m_RemoveCenterOfMassFrequencyCudaIntegratorprotected
m_ReportFreqListCudaIntegratorprotected
m_StepsSinceNeighborListUpdateCudaIntegratorprotected
m_SubscribersCudaIntegratorprotected
m_TimeStepCudaIntegratorprotected
m_TimfacCudaIntegratorprotected
m_TotNumStepsCudaIntegratorprotected
m_UsingHolonomicConstraintsCudaIntegratorprotected
m_UsingOldTemperatureCudaNoseHooverIntegratorprotected
propagate(const int numSteps)CudaIntegrator
propagateOneStep(void) finalCudaIntegratorvirtual
propagateOneStepImpl(void) overrideCudaNoseHooverIntegratorprotectedvirtual
removeCenterOfMassMotion(void)CudaNoseHooverIntegratorprotected
reportIfNeeded(const int istep)CudaIntegratorprotected
requirePropagationReady(void) constCudaIntegratorprotected
resetAverageTemperature(void)CudaNoseHooverIntegrator
setCharmmContext(std::shared_ptr< CharmmContext > ctx) finalCudaIntegratorvirtual
setDebugPrintFrequency(const int freq)CudaIntegrator
setMaxPredictorCorrectorIterations(const int maxPredictorCorrectorIterations)CudaNoseHooverIntegrator
setNonbondedListUpdateFrequency(const int freq)CudaIntegrator
setNoseHooverPistonForce(const double noseHooverPistonForce)CudaNoseHooverIntegrator
setNoseHooverPistonForcePrevious(const double noseHooverPistonForcePrevious)CudaNoseHooverIntegrator
setNoseHooverPistonMass(const double noseHooverPistonMass)CudaNoseHooverIntegrator
setNoseHooverPistonVelocity(const double noseHooverPistonVelocity)CudaNoseHooverIntegrator
setNoseHooverPistonVelocityPrevious(const double noseHooverPistonVelocityPrevious)CudaNoseHooverIntegrator
setReferenceTemperature(const double referenceTemperature)CudaNoseHooverIntegrator
setRemoveCenterOfMassFrequency(const int freq)CudaIntegrator
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
useOldTemperature(const bool usingOldTemperature)CudaNoseHooverIntegrator
usingOldTemperature(void) constCudaNoseHooverIntegrator
~CudaIntegrator(void) noexceptCudaIntegratorvirtual