apoCHARMM 1.0.0
High-performance molecular dynamics simulations on GPUs
 
Loading...
Searching...
No Matches
CharmmContext Member List

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

assignVelocitiesAtTemperature(const double temperature)CharmmContext
calculateForces(const bool reset=false, const bool calcEnergy=false, const bool calcVirial=false)CharmmContext
calculateKineticEnergy(void)CharmmContext
calculatePotentialEnergy(const bool reset=false, const bool print=false)CharmmContext
CharmmContext(void)CharmmContext
CharmmContext(std::shared_ptr< CharmmPSF > psf, std::shared_ptr< CharmmParameters > prm)CharmmContext
CharmmContext(std::shared_ptr< ForceManager > fm)CharmmContext
CharmmContext(const CharmmContext &other)CharmmContext
computePressure(void)CharmmContext
computeTemperature(void)CharmmContext
finalizeSetupIfReady(void)CharmmContextprotected
getBonds(void) constCharmmContext
getBonds(void)CharmmContext
getBoxDimensions(void) constCharmmContext
getBoxDimensions(void)CharmmContext
getCoordinatesChargesDP(void) constCharmmContext
getCoordinatesChargesDP(void)CharmmContext
getCoordinatesChargesSP(void) constCharmmContext
getCoordinatesChargesSP(void)CharmmContext
getCtofnb(void) constCharmmContext
getCtonnb(void) constCharmmContext
getCutoff(void) constCharmmContext
getFFTGrid(void) constCharmmContext
getForceManager(void)CharmmContext
getForces(void)CharmmContext
getForceStride(void) constCharmmContext
getKappa(void) constCharmmContext
getKineticEnergy(void)CharmmContext
getNumAtoms(void) constCharmmContext
getNumDegreesOfFreedom(void) constCharmmContext
getPeriodicBoundaryCondition(void) constCharmmContext
getPmeSplineOrder(void) constCharmmContext
getPotentialEnergies(void)CharmmContext
getPotentialEnergy(void)CharmmContext
getPressure(void) constCharmmContext
getPressure(void)CharmmContext
getPrm(void)CharmmContext
getPsf(void)CharmmContext
getRandomSeed(void) constCharmmContext
getShakeAtoms(void) constCharmmContext
getShakeAtoms(void)CharmmContext
getShakeParams(void) constCharmmContext
getShakeParams(void)CharmmContext
getTemperature(void) constCharmmContext
getVdwType(void) constCharmmContext
getVelocitiesInverseMasses(void) constCharmmContext
getVelocitiesInverseMasses(void)CharmmContext
getVirial(void)CharmmContext
getVolume(void) constCharmmContext
getWaterMolecules(void) constCharmmContext
getWaterMolecules(void)CharmmContext
hasCompleteForceManagerState(void) constCharmmContextprotected
imageCentering(void)CharmmContext
initializeForceManagerIfReady(void)CharmmContextprotected
linkBackForceManager(void)CharmmContext
m_BoxDimensionsCharmmContextprotected
m_CoordinatesChargesDPCharmmContextprotected
m_CoordinatesChargesSPCharmmContextprotected
m_EnergyTableEvaluationCountCharmmContextprotected
m_ForceManagerCharmmContextprotected
m_HasBoxDimensionsCharmmContextprotected
m_HasCoordinatesCharmmContextprotected
m_HasPbcCharmmContextprotected
m_HasPreviousPrintedPotentialEnergyCharmmContextprotected
m_KineticEnergyCharmmContextprotected
m_KineticEnergyPartialSumsCharmmContextprotected
m_NumAtomsCharmmContextprotected
m_NumDegreesOfFreedomCharmmContextprotected
m_PbcCharmmContextprotected
m_PressureCharmmContextprotected
m_PreviousPrintedPotentialEnergyCharmmContextprotected
m_PrmCharmmContextprotected
m_PsfCharmmContextprotected
m_RandomSeedCharmmContextprotected
m_TemperatureCharmmContextprotected
m_UsingHolonomicConstraintsCharmmContextprotected
m_VelocitiesInverseMassesCharmmContextprotected
m_VirialKineticEnergyTensorCharmmContextprotected
printEnergyTable(void)CharmmContextprotected
requireForceManager(void) constCharmmContextprotected
requireInitializedForceManager(void) constCharmmContextprotected
requirePsf(void) constCharmmContextprotected
resetNeighborList(void)CharmmContext
setBoxDimensions(const std::vector< double > &boxDimensions)CharmmContext
setCharges(const std::vector< double > &charges)CharmmContext
setCoordinates(const std::vector< double3 > &coordinates)CharmmContext
setCoordinates(const std::vector< std::vector< double > > &coordinates)CharmmContext
setCoordinates(const std::vector< double > &coordinates)CharmmContext
setCoordinates(const std::shared_ptr< Coordinates > crd)CharmmContext
setCoordinatesCharges(const std::vector< double4 > &coordinatesCharges)CharmmContext
setCoordinatesCharges(const std::vector< std::vector< double > > &coordinatesCharges)CharmmContext
setCoordinatesCharges(const std::vector< double > &coordinatesCharges)CharmmContext
setCtofnb(const float ctofnb)CharmmContext
setCtonnb(const float ctonnb)CharmmContext
setCutoff(const float cutoff)CharmmContext
setFFTGrid(const int nfftx, const int nffty, const int nfftz)CharmmContext
setForceManager(std::shared_ptr< ForceManager > fm)CharmmContext
setKappa(const float kappa)CharmmContext
setMasses(const std::vector< double > &masses)CharmmContext
setNumAtoms(const int numAtoms)CharmmContext
setPeriodicBoundaryCondition(const PBC pbc)CharmmContext
setPmeSplineOrder(const int pmeSplineOrder)CharmmContext
setPrm(std::shared_ptr< CharmmParameters > prm)CharmmContext
setPsf(std::shared_ptr< CharmmPSF > psf)CharmmContext
setRandomSeed(const std::uint64_t randomSeed)CharmmContext
setTemperature(const double temperature)CharmmContext
setVdwType(const int vdwType)CharmmContext
setVelocities(const std::vector< double3 > &velocities)CharmmContext
setVelocities(const std::vector< std::vector< double > > &velocities)CharmmContext
setVelocities(const std::vector< double > &velocities)CharmmContext
setVelocitiesFromCHARMMVelocityFile(const std::string &fileName)CharmmContext
setVelocitiesInverseMasses(const std::vector< double4 > &velocitiesInverseMasses)CharmmContext
setVelocitiesInverseMasses(const std::vector< std::vector< double > > &velocitiesInverseMasses)CharmmContext
setVelocitiesInverseMasses(const std::vector< double > &velocitiesInverseMasses)CharmmContext
syncForceManagerFromState(void)CharmmContextprotected
syncStateFromForceManager(void)CharmmContextprotected
useHolonomicConstraints(const bool usingHolonomicConstraints)CharmmContext
usingHolonomicConstraints(void) constCharmmContext
~CharmmContext(void) noexcept=defaultCharmmContext