| addForceManager(std::shared_ptr< ForceManager > fm) | ForceManager | virtual |
| addPrm(const std::filesystem::path &prmPath) | ForceManager | |
| addPrm(const std::vector< std::filesystem::path > &prmList) | ForceManager | |
| addPsf(const std::filesystem::path &psfPath) | ForceManager | |
| calcForce(const float4 *xyzq, const bool reset=false, const bool calcEnergy=false, const bool calcVirial=false) | ForceManager | virtual |
| calcForcePart1(const bool reset, const bool calcEnergy, const bool calcVirial) | ForceManager | |
| calcForcePart2(const float4 *xyzq, const bool calcEnergy, const bool calcVirial) | ForceManager | |
| calcForcePart3(const float4 *xyzq, const bool calcEnergy, const bool calcVirial) | ForceManager | |
| checkBoxDimensions(const std::vector< double > &boxDimensions) | ForceManager | protected |
| computeAllChildrenPotentialEnergy(const float4 *xyzq) | ForceManager | virtual |
| computeFFTGridSize(void) | ForceManager | protected |
| ForceManager(void) | ForceManager | |
| ForceManager(std::shared_ptr< CharmmPSF > psf, std::shared_ptr< CharmmParameters > prm) | ForceManager | |
| ForceManager(const ForceManager &other) | ForceManager | |
| getBondedEnergyVirial(void) const | ForceManager | |
| getBondedEnergyVirial(void) | ForceManager | |
| getBondedForcevalues(void) | ForceManager | |
| getBondedStream(void) | ForceManager | |
| getBoxDimensions(void) const | ForceManager | virtual |
| getBoxDimensions(void) | ForceManager | virtual |
| getChildren(void) const | ForceManager | virtual |
| getChildren(void) | ForceManager | virtual |
| getContext(void) | ForceManager | |
| getCtofnb(void) const | ForceManager | |
| getCtonnb(void) const | ForceManager | |
| getCutoff(void) const | ForceManager | |
| getDirectEnergyVirial(void) const | ForceManager | |
| getDirectEnergyVirial(void) | ForceManager | |
| getDirectForcevalues(void) | ForceManager | |
| getDirectStream(void) | ForceManager | |
| getEnergyComponents(void) | ForceManager | |
| getFFTGrid(void) const | ForceManager | |
| getForceManagerStream(void) | ForceManager | |
| getForces(void) | ForceManager | virtual |
| getForceStride(void) const | ForceManager | |
| getKappa(void) const | ForceManager | |
| getPeriodicBoundaryCondition(void) const | ForceManager | |
| getPmeSplineOrder(void) const | ForceManager | |
| getPotentialEnergies(void) | ForceManager | virtual |
| getPotentialEnergy(void) | ForceManager | virtual |
| getPrm(void) | ForceManager | |
| getPsf(void) | ForceManager | virtual |
| getReciprocalEnergyVirial(void) const | ForceManager | |
| getReciprocalEnergyVirial(void) | ForceManager | |
| getReciprocalForcevalues(void) | ForceManager | |
| getReciprocalStream(void) | ForceManager | |
| getShakeAtoms(void) const | ForceManager | |
| getShakeAtoms(void) | ForceManager | |
| getShakeParams(void) const | ForceManager | |
| getShakeParams(void) | ForceManager | |
| getTotalForcevalues(void) | ForceManager | |
| getVdwType(void) const | ForceManager | |
| getVirial(void) | ForceManager | virtual |
| hasCharmmContext(void) const | ForceManager | |
| initialize(void) | ForceManager | virtual |
| initializeHolonomicConstraintsVariables(void) | ForceManager | protected |
| isComposite(void) const | ForceManager | virtual |
| isInitialized(void) const | ForceManager | virtual |
| m_BondedEnergyVirial | ForceManager | protected |
| m_BondedForceDirty | ForceManager | protected |
| m_BondedForcePtr | ForceManager | protected |
| m_BondedForceValues | ForceManager | protected |
| m_BondedStream | ForceManager | protected |
| m_BondedVirial | ForceManager | protected |
| m_BoxDimensions | ForceManager | protected |
| m_BoxX | ForceManager | protected |
| m_Children | ForceManager | protected |
| m_ClearGraphCreated | ForceManager | protected |
| m_ComputeDirectSpaceForces | ForceManager | protected |
| m_Context | ForceManager | protected |
| m_Ctofnb | ForceManager | protected |
| m_Ctonnb | ForceManager | protected |
| m_Cutoff | ForceManager | protected |
| m_DirectForceDirty | ForceManager | protected |
| m_ForceManagerStream | ForceManager | protected |
| m_ForcePtrs | ForceManager | protected |
| m_IsInitialized | ForceManager | protected |
| m_Kappa | ForceManager | protected |
| m_NfftX | ForceManager | protected |
| m_Pbc | ForceManager | protected |
| m_PmeSplineOrder | ForceManager | protected |
| m_PrintEnergyDecomposition | ForceManager | protected |
| m_Prm | ForceManager | protected |
| m_Psf | ForceManager | protected |
| m_ReciprocalForceDirty | ForceManager | protected |
| m_ShakeAtoms | ForceManager | protected |
| m_ShakeParams | ForceManager | protected |
| m_TotalForceValues | ForceManager | protected |
| m_TotalPotentialEnergy | ForceManager | protected |
| m_VdwType | ForceManager | protected |
| resetNeighborList(const float4 *xyzq) | ForceManager | virtual |
| setBoxDimensions(const std::vector< double > &size) | ForceManager | virtual |
| setContext(std::shared_ptr< CharmmContext > ctx) | ForceManager | |
| setCtofnb(const float ctofnb) | ForceManager | virtual |
| setCtonnb(const float ctonnb) | ForceManager | virtual |
| setCutoff(const float cutoff) | ForceManager | virtual |
| setFFTGrid(const int nfftx, const int nffty, const int nfftz) | ForceManager | virtual |
| setKappa(const float kappa) | ForceManager | virtual |
| setPeriodicBoundaryCondition(const PBC pbc) | ForceManager | virtual |
| setPmeSplineOrder(const int pmeSplineOrder) | ForceManager | virtual |
| setPrintEnergyDecomposition(const bool printEnergyDecomposition=true) | ForceManager | |
| setPrm(std::shared_ptr< CharmmParameters > prm) | ForceManager | |
| setPsf(std::shared_ptr< CharmmPSF > psf) | ForceManager | |
| setVdwType(const int vdwType) | ForceManager | virtual |
| subscribe(std::shared_ptr< ForceType > force, const std::string &forceTag, std::shared_ptr< cudaStream_t > forceStream, std::shared_ptr< Force< long long int > > forceValues, std::shared_ptr< CudaEnergyVirial > energyVirial) | ForceManager | inline |
| unsubscribe(std::shared_ptr< ForceType > force) | ForceManager | inline |
| unsubscribe(const std::string &forceTag) | ForceManager | inline |
| ~ForceManager(void) noexcept | ForceManager | virtual |
1.9.8