#ifndef AMOEBA_CUDA_DATA_H_ #define AMOEBA_CUDA_DATA_H_ /* -------------------------------------------------------------------------- * * AmoebaOpenMM * * -------------------------------------------------------------------------- * * 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: * * 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 "CudaPlatform.h" #include "kernels/amoebaGpuTypes.h" #include "kernels/cudaKernels.h" #include "openmm/KernelImpl.h" namespace OpenMM { /** * This kernel is invoked by AmoebaHarmonicBondForce to calculate the forces acting on the system and the energy of the system. */ class AmoebaCudaData { public: AmoebaCudaData( CudaPlatform::PlatformData& data ); ~AmoebaCudaData(); /** * Increment kernel count * */ void incrementKernelCount( void ); /** * Decrement kernel count * */ void decrementKernelCount( void ); /** * Set value of hasAmoebaBonds * * @param value of hasAmoebaBonds */ void setHasAmoebaBonds( bool inputHasAmoebaBonds ); /** * Set value of hasAmoebaMultipole * * @param value of hasAmoebaMultipole */ void setHasAmoebaMultipole( bool inputHasAmoebaMultipole ); /** * Get value of hasAmoebaMultipole * * @return value of hasAmoebaMultipole */ bool getHasAmoebaMultipole( void ) const; /** * Set value of hasAmoebaGeneralizedKirkwood * * @param value of hasAmoebaGeneralizedKirkwood */ void setHasAmoebaGeneralizedKirkwood( bool inputHasAmoebaGeneralizedKirkwood ); /** * Get value of hasAmoebaGeneralizedKirkwood * * @return value of hasAmoebaGeneralizedKirkwood */ bool getHasAmoebaGeneralizedKirkwood( void ) const; /** * Return amoebaGpuContext context * * @return amoebaGpuContext */ amoebaGpuContext OPENMMCUDA_EXPORT getAmoebaGpu( void ) const; /** * Set accessor for LocalForcesKernel * * @param inputLocalForceKernel */ void setAmoebaLocalForcesKernel( KernelImpl* inputLocalForceKernel ); /** * Get accessor for LocalForcesKernel * * @return localForceKernel */ KernelImpl* getAmoebaLocalForcesKernel( void ) const; /** * Set log file reference * * @param log file reference; if not set, then no logging */ void setLog( FILE* inputLog ); /** * Get log file reference * * @return log file reference */ FILE* getLog( void ) const; /** * if gpuInitialized is false, write data to board * * @param log file reference; if not set, then no logging */ void initializeGpu( void ); /** * Set contextImpl * * @param contextImpl reference */ void setContextImpl( void* contextImpl ); private: CudaPlatform::PlatformData& cudaPlatformData; amoebaGpuContext amoebaGpu; bool hasAmoebaBonds, hasAmoebaGeneralizedKirkwood, hasAmoebaMultipole; KernelImpl* localForceKernel; unsigned int kernelCount; void* contextImpl; FILE* log; bool gpuInitialized; }; } // namespace OpenMM #endif /*AMOEBA_CUDA_DATA_H_*/