#ifndef OPENMM_CUDAINTEGRATIONUTILITIES_H_
#define OPENMM_CUDAINTEGRATIONUTILITIES_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) 2009-2019 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License as published *
* by the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see . *
* -------------------------------------------------------------------------- */
#include "CudaArray.h"
#include "openmm/System.h"
#include "openmm/common/IntegrationUtilities.h"
#include "openmm/common/windowsExportCommon.h"
#include
#include
namespace OpenMM {
class CudaContext;
/**
* This class implements features that are used by many different integrators, including
* common workspace arrays, random number generation, and enforcing constraints.
*/
class OPENMM_EXPORT_COMMON CudaIntegrationUtilities : public IntegrationUtilities {
public:
CudaIntegrationUtilities(CudaContext& context, const System& system);
~CudaIntegrationUtilities();
/**
* Get the array which contains position deltas.
*/
CudaArray& getPosDelta();
/**
* Get the array which contains random values. Each element is a float4, whose components
* are independent, normally distributed random numbers with mean 0 and variance 1.
*/
CudaArray& getRandom();
/**
* Get the array which contains the current step size.
*/
CudaArray& getStepSize();
/**
* Distribute forces from virtual sites to the atoms they are based on.
*/
void distributeForcesFromVirtualSites();
private:
void applyConstraintsImpl(bool constrainVelocities, double tol);
int* ccmaConvergedMemory;
CUdeviceptr ccmaConvergedDeviceMemory;
CUevent ccmaEvent;
};
} // namespace OpenMM
#endif /*OPENMM_CUDAINTEGRATIONUTILITIES_H_*/