#ifndef OPENMM_CUDAPARAMETERSET_H_
#define OPENMM_CUDAPARAMETERSET_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) 2009-2012 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 "CudaContext.h"
#include "CudaNonbondedUtilities.h"
namespace OpenMM {
class CudaNonbondedUtilities;
/**
* This class represents a set of floating point parameter values for a set of objects (particles, bonds, etc.).
* It automatically creates an appropriate set of device buffers to hold the parameter values, based
* on the number of parameters required.
*/
class OPENMM_EXPORT_CUDA CudaParameterSet {
public:
/**
* Create an CudaParameterSet.
*
* @param context the context for which to create the parameter set
* @param numParameters the number of parameters for each object
* @param numObjects the number of objects to store parameter values for
* @param name the name of the parameter set
* @param bufferPerParameter if true, a separate buffer is created for each parameter. If false,
* multiple parameters may be combined into a single buffer.
* @param useDoublePrecision whether values should be stored as single or double precision
*/
CudaParameterSet(CudaContext& context, int numParameters, int numObjects, const std::string& name, bool bufferPerParameter=false, bool useDoublePrecision=false);
~CudaParameterSet();
/**
* Get the number of parameters.
*/
int getNumParameters() const {
return numParameters;
}
/**
* Get the number of objects.
*/
int getNumObjects() const {
return numObjects;
}
/**
* Get the values of all parameters.
*
* @param values on exit, values[i][j] contains the value of parameter j for object i
*/
template
void getParameterValues(std::vector >& values);
/**
* Set the values of all parameters.
*
* @param values values[i][j] contains the value of parameter j for object i
*/
template
void setParameterValues(const std::vector >& values);
/**
* Get a set of CudaNonbondedUtilities::ParameterInfo objects which describe the Buffers
* containing the data.
*/
std::vector& getBuffers() {
return buffers;
}
/**
* Get a suffix to add to variable names when accessing a certain parameter.
*
* @param index the index of the parameter
* @param extraSuffix an extra suffix to add to the variable name
* @return the suffix to append
*/
std::string getParameterSuffix(int index, const std::string& extraSuffix = "") const;
private:
CudaContext& context;
int numParameters, numObjects, elementSize;
std::string name;
std::vector buffers;
};
} // namespace OpenMM
#endif /*OPENMM_CUDAPARAMETERSET_H_*/