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

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

alloc(const int n)CudaLangevinThermostatIntegratorprotected
CudaIntegrator(void)CudaIntegrator
CudaIntegrator(const double timeStep)CudaIntegrator
CudaIntegrator(const double timeStep, const int debugPrintFrequency)CudaIntegrator
CudaLangevinThermostatIntegrator(const double timeStep)CudaLangevinThermostatIntegrator
dealloc(void)CudaLangevinThermostatIntegratorprotected
getAverageTemperature(void) constCudaLangevinThermostatIntegrator
getAverageTemperature(void)CudaLangevinThermostatIntegrator
getAverageWindowSize(void) constCudaLangevinThermostatIntegrator
getCharmmContext(void) constCudaIntegrator
getCharmmContext(void)CudaIntegrator
getCoordsDelta(void) constCudaIntegrator
getCoordsDelta(void)CudaIntegrator
getCoordsDeltaPrevious(void) constCudaIntegrator
getCoordsDeltaPrevious(void)CudaIntegrator
getCurrentPropagatedStep(void) constCudaIntegrator
getInstantaneousTemperature(void)CudaLangevinThermostatIntegrator
getIntegratorDescriptors(void)CudaIntegratorvirtual
getKineticEnergy(void) constCudaLangevinThermostatIntegrator
getKineticEnergy(void)CudaLangevinThermostatIntegrator
getNumSteps(void) constCudaIntegrator
getReferenceTemperature(void) constCudaLangevinThermostatIntegrator
getReportFreqList(void) constCudaIntegrator
getReportFreqList(void)CudaIntegrator
getRngSequencePos(void) constCudaLangevinThermostatIntegrator
getRngStates(void) constCudaLangevinThermostatIntegrator
getSubscribers(void) constCudaIntegrator
getSubscribers(void)CudaIntegrator
getThermostatFriction(void) constCudaLangevinThermostatIntegrator
getThermostatRngSeed(void) constCudaLangevinThermostatIntegrator
getTimeStep(void) constCudaIntegrator
getTotNumSteps(void) constCudaIntegrator
initialize(void) finalCudaIntegratorvirtual
initializeFromRestartFile(const std::filesystem::path &rstFilePath) finalCudaIntegratorvirtual
initializeFromRestartFileImpl(const std::filesystem::path &rstFilePath) overrideCudaLangevinThermostatIntegratorprotectedvirtual
initializeImpl(void) overrideCudaLangevinThermostatIntegratorprotectedvirtual
initializeRng(void)CudaLangevinThermostatIntegratorprotected
m_AverageTemperatureCudaLangevinThermostatIntegratorprotected
m_AverageWindowSizeCudaLangevinThermostatIntegratorprotected
m_ContextCudaIntegratorprotected
m_CoordsDeltaCudaIntegratorprotected
m_CoordsDeltaPreviousCudaIntegratorprotected
m_CoordsRefCudaIntegratorprotected
m_CurrentPropagatedStepCudaIntegratorprotected
m_DebugPrintFrequencyCudaIntegratorprotected
m_HolonomicConstraintCudaIntegratorprotected
m_IntegratorMemcpyStreamCudaIntegratorprotected
m_IntegratorStreamCudaIntegratorprotected
m_IntegratorTypeNameCudaIntegratorprotected
m_KineticEnergyCudaLangevinThermostatIntegratorprotected
m_KineticEnergyPartialSumsCudaLangevinThermostatIntegratorprotected
m_NonbondedListUpdateFrequencyCudaIntegratorprotected
m_NumStepsCudaIntegratorprotected
m_ReferenceTemperatureCudaLangevinThermostatIntegratorprotected
m_RemoveCenterOfMassFrequencyCudaIntegratorprotected
m_ReportFreqListCudaIntegratorprotected
m_RngSequencePosCudaLangevinThermostatIntegratorprotected
m_RngStatesCudaLangevinThermostatIntegratorprotected
m_SeedCudaLangevinThermostatIntegratorprotected
m_StepsSinceNeighborListUpdateCudaIntegratorprotected
m_SubscribersCudaIntegratorprotected
m_ThermostatFrictionCudaLangevinThermostatIntegratorprotected
m_ThermostatGammaCudaLangevinThermostatIntegratorprotected
m_TimeStepCudaIntegratorprotected
m_TimfacCudaIntegratorprotected
m_TotNumStepsCudaIntegratorprotected
m_UsingHolonomicConstraintsCudaIntegratorprotected
propagate(const int numSteps)CudaIntegrator
propagateOneStep(void) finalCudaIntegratorvirtual
propagateOneStepImpl(void) overrideCudaLangevinThermostatIntegratorprotectedvirtual
removeCenterOfMassMotion(void)CudaLangevinThermostatIntegratorprotected
reportIfNeeded(const int istep)CudaIntegratorprotected
requirePropagationReady(void) constCudaIntegratorprotected
resetAverageTemperature(void)CudaLangevinThermostatIntegrator
setCharmmContext(std::shared_ptr< CharmmContext > ctx) finalCudaIntegratorvirtual
setDebugPrintFrequency(const int freq)CudaIntegrator
setNonbondedListUpdateFrequency(const int freq)CudaIntegrator
setReferenceTemperature(const double referenceTemperature)CudaLangevinThermostatIntegrator
setRemoveCenterOfMassFrequency(const int freq)CudaIntegrator
setRngSequencePos(const unsigned long long int sequencePos)CudaLangevinThermostatIntegrator
setRngStateData(const unsigned long long int position, const std::vector< curandStatePhilox4_32_10_t > &states)CudaLangevinThermostatIntegratorprotected
setRngStates(const std::string &rngStateString)CudaLangevinThermostatIntegrator
setThermostatFriction(const double thermostatFriction)CudaLangevinThermostatIntegrator
setThermostatRngSeed(const std::uint64_t seed)CudaLangevinThermostatIntegrator
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
~CudaIntegrator(void) noexceptCudaIntegratorvirtual
~CudaLangevinThermostatIntegrator(void) noexcept overrideCudaLangevinThermostatIntegrator