#ifndef __KFORCE_H__ #define __KFORCE_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, Mark Friedrichs, Chris Bruns * * 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. * * -------------------------------------------------------------------------- */ //Define a generic force kernel prototype //To make switching easier to look at //This should match the kernels from kforce.br typedef void (*gpuNBForceFunction)( const float natoms, const float dupfac, const float strheight, const float strwidth, const float jstrwidth, const float fstrwidth, const float epsfac, const float4 params, ::brook::stream posq, ::brook::stream isigeps, ::brook::stream sigma, ::brook::stream epsilon, ::brook::stream excl, ::brook::stream outforce1, ::brook::stream outforce2 ); void knbforce_CDLJ (const float natoms, const float dupfac, const float strheight, const float strwidth, const float jstrwidth, const float fstrwidth, const float epsfac, ::brook::stream posq, ::brook::stream isigeps, ::brook::stream sigma, ::brook::stream epsilon, ::brook::stream excl, ::brook::stream outforce1, ::brook::stream outforce2); void knbforce_CDLJ4( const float natoms, const float nAtomsCeiling, const float dupfac, const float strheight, const float strwidth, const float jstrwidth, const float fstrwidth, const float epsfac, ::brook::stream posq, ::brook::stream charge, ::brook::stream isigeps, ::brook::stream sigma, ::brook::stream epsilon, ::brook::stream excl, ::brook::stream outforce1, ::brook::stream outforce2, ::brook::stream outforce3, ::brook::stream outforce4); void kmerge_partial_forces (const float repfac, const float atomStrWidth, const float pforceStrWidth, const float natoms, ::brook::stream pforce1, ::brook::stream pforce2, ::brook::stream force); void kMergeFloat3_4( float repfac, float atomStreamWidth, float pStreamWidth, float natoms, float roundNatoms, float iUnroll, ::brook::stream pforce1, ::brook::stream pforce2, ::brook::stream pforce3, ::brook::stream pforce4, ::brook::stream force ); void kMergeFloat3_4_nobranch( float repfac, float atomStreamWidth, float pStreamWidth, float natoms, float roundNatoms, float iUnroll, ::brook::stream pforce1, ::brook::stream pforce2, ::brook::stream pforce3, ::brook::stream pforce4, ::brook::stream force ); typedef void ( *gpuNBForceFunction14 ) (const float natoms, const float strwidth, const float epsfac, const float4 params, ::brook::stream atoms, ::brook::stream posq, ::brook::stream sigeps, ::brook::stream fi, ::brook::stream fj); void kforce14_CDLJ (const float natoms, const float strwidth, const float epsfac, const float4 params, ::brook::stream atoms, ::brook::stream posq, ::brook::stream sigeps, ::brook::stream fi, ::brook::stream fj); void kforce14_LDLJ (const float natoms, const float strwidth, const float epsfac, const float4 params, ::brook::stream atoms, ::brook::stream posq, ::brook::stream sigeps, ::brook::stream fi, ::brook::stream fj); void kforce14_SFDLJ (const float natoms, const float strwidth, const float epsfac, const float4 params, ::brook::stream atoms, ::brook::stream posq, ::brook::stream sigeps, ::brook::stream fi, ::brook::stream fj); void kforce14_SHEFFIELD (const float natoms, const float strwidth, const float epsfac, const float4 params, ::brook::stream atoms, ::brook::stream posq, ::brook::stream sigeps, ::brook::stream fi, ::brook::stream fj); typedef void (*gpuBondedFunction)( const float epsfac, const float xstrwidth, const float4 params, ::brook::stream posq, ::brook::stream atoms, ::brook::stream parm0, ::brook::stream parm1, ::brook::stream parm2, ::brook::stream parm3, ::brook::stream parm4, ::brook::stream fi, ::brook::stream fj, ::brook::stream fk, ::brook::stream fl); void kbonded_CDLJ (const float epsfac, const float xstrwidth, ::brook::stream posq, ::brook::stream charge, ::brook::stream atoms, ::brook::stream parm0, ::brook::stream parm1, ::brook::stream parm2, ::brook::stream parm3, ::brook::stream parm4, ::brook::stream fi, ::brook::stream fj, ::brook::stream fk, ::brook::stream fl); void kbonded_CDLJDebug (const float epsfac, const float xstrwidth, const float4 params, ::brook::stream posq, ::brook::stream atoms, ::brook::stream parm0, ::brook::stream parm1, ::brook::stream parm2, ::brook::stream parm3, ::brook::stream parm4, ::brook::stream fi, ::brook::stream fj, ::brook::stream fk, ::brook::stream fl); void kbonded_LDLJ (const float epsfac, const float xstrwidth, const float4 params, ::brook::stream posq, ::brook::stream atoms, ::brook::stream parm0, ::brook::stream parm1, ::brook::stream parm2, ::brook::stream parm3, ::brook::stream parm4, ::brook::stream fi, ::brook::stream fj, ::brook::stream fk, ::brook::stream fl); void kbonded_SFDLJ (const float epsfac, const float xstrwidth, const float4 params, ::brook::stream posq, ::brook::stream atoms, ::brook::stream parm0, ::brook::stream parm1, ::brook::stream parm2, ::brook::stream parm3, ::brook::stream parm4, ::brook::stream fi, ::brook::stream fj, ::brook::stream fk, ::brook::stream fl); void kbonded_SHEFFIELD (const float epsfac, const float xstrwidth, const float4 params, ::brook::stream posq, ::brook::stream atoms, ::brook::stream parm0, ::brook::stream parm1, ::brook::stream parm2, ::brook::stream parm3, ::brook::stream parm4, ::brook::stream fi, ::brook::stream fj, ::brook::stream fk, ::brook::stream fl); void kAddForces3_4( const float conversion, ::brook::stream force1, ::brook::stream force2, ::brook::stream outForce ); #endif //__KFORCE_H__