#ifndef OPENMM_KERNELS_H_ #define OPENMM_KERNELS_H_ /* -------------------------------------------------------------------------- * * OpenMM * * -------------------------------------------------------------------------- * * This is part of the OpenMM molecular simulation toolkit originating from * * Simbios, the NIH National Center for Physics-Based Simulation of * * Biological Structures at Stanford, funded under the NIH Roadmap for * * Medical Research, grant U54 GM072970. See https://simtk.org. * * * * Portions copyright (c) 2008 Stanford University and the Authors. * * Authors: Peter Eastman * * Contributors: * * * * Permission is hereby granted, free of charge, to any person obtaining a * * copy of this software and associated documentation files (the "Software"), * * to deal in the Software without restriction, including without limitation * * the rights to use, copy, modify, merge, publish, distribute, sublicense, * * and/or sell copies of the Software, and to permit persons to whom the * * Software is furnished to do so, subject to the following conditions: * * * * The above copyright notice and this permission notice shall be included in * * all copies or substantial portions of the Software. * * * * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR * * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, * * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL * * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, * * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR * * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE * * USE OR OTHER DEALINGS IN THE SOFTWARE. * * -------------------------------------------------------------------------- */ #include "KernelImpl.h" #include "Stream.h" #include #include #include namespace OpenMM { /** * This kernel is invoked by StandardMMForceField to calculate the forces acting on the system and the energy of the system. */ class CalcStandardMMForceFieldKernel : public KernelImpl { public: enum NonbondedMethod { NoCutoff = 0, CutoffNonPeriodic = 1, CutoffPeriodic = 2 }; static std::string Name() { return "CalcStandardMMForceField"; } CalcStandardMMForceFieldKernel(std::string name, const Platform& platform) : KernelImpl(name, platform) { } /** * Initialize the kernel, setting up the values of all the force field parameters. * * @param bondIndices the two atoms connected by each bond term * @param bondParameters the force parameters (length, k) for each bond term * @param angleIndices the three atoms connected by each angle term * @param angleParameters the force parameters (angle, k) for each angle term * @param periodicTorsionIndices the four atoms connected by each periodic torsion term * @param periodicTorsionParameters the force parameters (k, phase, periodicity) for each periodic torsion term * @param rbTorsionIndices the four atoms connected by each Ryckaert-Bellemans torsion term * @param rbTorsionParameters the coefficients (in order of increasing powers) for each Ryckaert-Bellemans torsion term * @param bonded14Indices each element contains the indices of two atoms whose nonbonded interactions should be reduced since * they form a bonded 1-4 pair * @param lj14Scale the factor by which van der Waals interactions should be reduced for bonded 1-4 pairs * @param coulomb14Scale the factor by which Coulomb interactions should be reduced for bonded 1-4 pairs * @param exclusions the i'th element lists the indices of all atoms with which the i'th atom should not interact through * nonbonded forces. Bonded 1-4 pairs are also included in this list, since they should be omitted from * the standard nonbonded calculation. * @param nonbondedParameters the nonbonded force parameters (charge, sigma, epsilon) for each atom * @param nonbondedMethod the method to use for handling long range nonbonded interactions * @param nonbondedCutoff the cutoff distance for nonbonded interactions (if nonbondedMethod involves a cutoff) * @param periodicBoxSize the size of the periodic box (if nonbondedMethod involves a periodic boundary conditions) */ virtual void initialize(const std::vector >& bondIndices, const std::vector >& bondParameters, const std::vector >& angleIndices, const std::vector >& angleParameters, const std::vector >& periodicTorsionIndices, const std::vector >& periodicTorsionParameters, const std::vector >& rbTorsionIndices, const std::vector >& rbTorsionParameters, const std::vector >& bonded14Indices, double lj14Scale, double coulomb14Scale, const std::vector >& exclusions, const std::vector >& nonbondedParameters, NonbondedMethod nonbondedMethod, double nonbondedCutoff, double periodicBoxSize[3]) = 0; /** * Execute the kernel to calculate the forces. * * @param positions a Stream of type Double3 containing the position (x, y, z) of each atom * @param forces a Stream of type Double3 containing the force (x, y, z) on each atom. On entry, this contains the forces that * have been calculated so far. The kernel should add its own forces to the values already in the stream. */ virtual void executeForces(const Stream& positions, Stream& forces) = 0; /** * Execute the kernel to calculate the energy. * * @param positions a Stream of type Double3 containing the position (x, y, z) of each atom * @return the potential energy due to the StandardMMForceField */ virtual double executeEnergy(const Stream& positions) = 0; }; /** * This kernel is invoked by GBSAOBCForceField to calculate the forces acting on the system and the energy of the system. */ class CalcGBSAOBCForceFieldKernel : public KernelImpl { public: static std::string Name() { return "CalcGBSAOBCForces"; } CalcGBSAOBCForceFieldKernel(std::string name, const Platform& platform) : KernelImpl(name, platform) { } /** * Initialize the kernel, setting up the values of all the force field parameters. * * @param atomParameters the force parameters (charge, atomic radius, scaling factor) for each atom * @param solventDielectric the dielectric constant of the solvent * @param soluteDielectric the dielectric constant of the solute */ virtual void initialize(const std::vector >& atomParameters, double solventDielectric, double soluteDielectric) = 0; /** * Execute the kernel to calculate the forces. * * @param positions a Stream of type Double3 containing the position (x, y, z) of each atom * @param forces a Stream of type Double3 containing the force (x, y, z) on each atom. On entry, this contains the forces that * have been calculated so far. The kernel should add its own forces to the values already in the stream. */ virtual void executeForces(const Stream& positions, Stream& forces) = 0; /** * Execute the kernel to calculate the energy. * * @param positions a Stream of type Double3 containing the position (x, y, z) of each atom * @return the potential energy due to the GBSAOBCForceField */ virtual double executeEnergy(const Stream& positions) = 0; }; /** * This kernel is invoked by VerletIntegrator to take one time step. */ class IntegrateVerletStepKernel : public KernelImpl { public: static std::string Name() { return "IntegrateVerletStep"; } IntegrateVerletStepKernel(std::string name, const Platform& platform) : KernelImpl(name, platform) { } /** * Initialize the kernel, setting up all parameters related to integrator. * * @param masses the mass of each atom * @param constraintIndices each element contains the indices of two atoms whose distance should be constrained * @param constraintLengths the required distance between each pair of constrained atoms */ virtual void initialize(const std::vector& masses, const std::vector >& constraintIndices, const std::vector& constraintLengths) = 0; /** * Execute the kernel. * * @param positions a Stream of type Double3 containing the position (x, y, z) of each atom * @param velocities a Stream of type Double3 containing the velocity (x, y, z) of each atom * @param forces a Stream of type Double3 containing the force (x, y, z) on each atom * @param stepSize the integration step size */ virtual void execute(Stream& positions, Stream& velocities, const Stream& forces, double stepSize) = 0; }; /** * This kernel is invoked by LangevinIntegrator to take one time step. */ class IntegrateLangevinStepKernel : public KernelImpl { public: static std::string Name() { return "IntegrateLangevinStep"; } IntegrateLangevinStepKernel(std::string name, const Platform& platform) : KernelImpl(name, platform) { } /** * Initialize the kernel, setting up all parameters related to integrator. * * @param masses the mass of each atom * @param constraintIndices each element contains the indices of two atoms whose distance should be constrained * @param constraintLengths the required distance between each pair of constrained atoms */ virtual void initialize(const std::vector& masses, const std::vector >& constraintIndices, const std::vector& constraintLengths) = 0; /** * Execute the kernel. * * @param positions a Stream of type Double3 containing the position (x, y, z) of each atom * @param velocities a Stream of type Double3 containing the velocity (x, y, z) of each atom * @param forces a Stream of type Double3 containing the force (x, y, z) on each atom * @param temperature the temperature of the heat bath * @param friction the friction coefficient coupling the system to the heat bath * @param stepSize the integration step size */ virtual void execute(Stream& positions, Stream& velocities, const Stream& forces, double temperature, double friction, double stepSize) = 0; }; /** * This kernel is invoked by BrownianIntegrator to take one time step. */ class IntegrateBrownianStepKernel : public KernelImpl { public: static std::string Name() { return "IntegrateBrownianStep"; } IntegrateBrownianStepKernel(std::string name, const Platform& platform) : KernelImpl(name, platform) { } /** * Initialize the kernel, setting up all parameters related to integrator. * * @param masses the mass of each atom * @param constraintIndices each element contains the indices of two atoms whose distance should be constrained * @param constraintLengths the required distance between each pair of constrained atoms */ virtual void initialize(const std::vector& masses, const std::vector >& constraintIndices, const std::vector& constraintLengths) = 0; /** * Execute the kernel. * * @param positions a Stream of type Double3 containing the position (x, y, z) of each atom * @param velocities a Stream of type Double3 containing the velocity (x, y, z) of each atom * @param forces a Stream of type Double3 containing the force (x, y, z) on each atom * @param temperature the temperature of the heat bath * @param friction the friction coefficient coupling the system to the heat bath * @param stepSize the integration step size */ virtual void execute(Stream& positions, Stream& velocities, const Stream& forces, double temperature, double friction, double stepSize) = 0; }; /** * This kernel is invoked by AndersenThermostat at the start of each time step to adjust the atom velocities. */ class ApplyAndersenThermostatKernel : public KernelImpl { public: static std::string Name() { return "ApplyAndersenThermostat"; } ApplyAndersenThermostatKernel(std::string name, const Platform& platform) : KernelImpl(name, platform) { } /** * Initialize the kernel, setting up the values of unchanging parameters. * * @param masses the mass of each atom */ virtual void initialize(const std::vector& masses) = 0; /** * Execute the kernel. * * @param velocities a Stream of type Double3 containing the velocity (x, y, z) of each atom * @param temperature the temperature of the heat bath * @param collisionFrequency the frequency at which atom collide with particles in the heat bath * @param stepSize the integration step size */ virtual void execute(Stream& velocities, double temperature, double collisionFrequency, double stepSize) = 0; }; /** * This kernel is invoked to calculate the kinetic energy of the system. */ class CalcKineticEnergyKernel : public KernelImpl { public: static std::string Name() { return "CalcKineticEnergy"; } CalcKineticEnergyKernel(std::string name, const Platform& platform) : KernelImpl(name, platform) { } /** * Initialize the kernel, setting up the atomic masses. * * @param masses the mass of each atom */ virtual void initialize(const std::vector& masses) = 0; /** * Execute the kernel. * * @param velocities a Stream of type Double3 containing the velocity (x, y, z) of each atom * @return the kinetic energy of the system */ virtual double execute(const Stream& velocities) = 0; }; /** * This kernel is invoked to remove center of mass motion from the system. */ class RemoveCMMotionKernel : public KernelImpl { public: static std::string Name() { return "RemoveCMMotion"; } RemoveCMMotionKernel(std::string name, const Platform& platform) : KernelImpl(name, platform) { } /** * Initialize the kernel, setting up the atomic masses. * * @param masses the mass of each atom */ virtual void initialize(const std::vector& masses) = 0; /** * Execute the kernel. * * @param velocities a Stream of type Double3 containing the velocity (x, y, z) of each atom */ virtual void execute(Stream& velocities) = 0; }; } // namespace OpenMM #endif /*OPENMM_KERNELS_H_*/