2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013,2014,2015,2017 by the GROMACS development team.
5 * Copyright (c) 2018,2019,2020,2021, by the GROMACS development team, led by
6 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
7 * and including many others, as listed in the AUTHORS file in the
8 * top-level source directory and at http://www.gromacs.org.
10 * GROMACS is free software; you can redistribute it and/or
11 * modify it under the terms of the GNU Lesser General Public License
12 * as published by the Free Software Foundation; either version 2.1
13 * of the License, or (at your option) any later version.
15 * GROMACS is distributed in the hope that it will be useful,
16 * but WITHOUT ANY WARRANTY; without even the implied warranty of
17 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
18 * Lesser General Public License for more details.
20 * You should have received a copy of the GNU Lesser General Public
21 * License along with GROMACS; if not, see
22 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
23 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
25 * If you want to redistribute modifications to GROMACS, please
26 * consider that scientific software is very special. Version
27 * control is crucial - bugs must be traceable. We will be happy to
28 * consider code for inclusion in the official distribution, but
29 * derived work must not be called official GROMACS. Details are found
30 * in the README & COPYING files - if they are missing, get the
31 * official version at http://www.gromacs.org.
33 * To help us fund GROMACS development, we humbly ask that you cite
34 * the research papers on the package. Check out http://www.gromacs.org.
40 * Declares the nbnxm pair interaction kernel function types and kind counts, also declares utility functions used in nbnxm_kernel.cpp.
42 * \author Berk Hess <hess@kth.se>
43 * \ingroup module_nbnxm
46 #ifndef GMX_NBXNM_KERNEL_COMMON_H
47 #define GMX_NBXNM_KERNEL_COMMON_H
49 #include "gromacs/math/vectypes.h"
50 /* nbnxn_atomdata_t and nbnxn_pairlist_t could be forward declared, but that requires modifications in all SIMD kernel files */
51 #include "gromacs/nbnxm/atomdata.h"
52 #include "gromacs/utility/real.h"
56 struct interaction_const_t;
57 enum class CoulombInteractionType : int;
58 enum class VanDerWaalsType : int;
59 enum class InteractionModifiers : int;
60 enum class LongRangeVdW : int;
64 enum class EwaldExclusionType : int;
67 // TODO: Consider using one nbk_func type now ener and noener are identical
69 /*! \brief Pair-interaction kernel type that also calculates energies.
71 typedef void(nbk_func_ener)(const NbnxnPairlistCpu* nbl,
72 const nbnxn_atomdata_t* nbat,
73 const interaction_const_t* ic,
74 const rvec* shift_vec,
75 nbnxn_atomdata_output_t* out);
77 /*! \brief Pointer to \p nbk_func_ener.
79 typedef nbk_func_ener* p_nbk_func_ener;
81 /*! \brief Pair-interaction kernel type that does not calculates energies.
83 typedef void(nbk_func_noener)(const NbnxnPairlistCpu* nbl,
84 const nbnxn_atomdata_t* nbat,
85 const interaction_const_t* ic,
86 const rvec* shift_vec,
87 nbnxn_atomdata_output_t* out);
89 /*! \brief Pointer to \p nbk_func_noener.
91 typedef nbk_func_noener* p_nbk_func_noener;
93 /*! \brief Kinds of electrostatic treatments in SIMD Verlet kernels
95 enum class CoulombKernelType : int
105 //! \brief Lookup function for Coulomb kernel type
106 CoulombKernelType getCoulombKernelType(Nbnxm::EwaldExclusionType ewaldExclusionType,
107 CoulombInteractionType coulombInteractionType,
108 bool haveEqualCoulombVwdRadii);
110 /*! \brief Kinds of Van der Waals treatments in SIMD Verlet kernels
112 * The \p LJCUT_COMB refers to the LJ combination rule for the short range.
113 * The \p EWALDCOMB refers to the combination rule for the grid part.
114 * \p vdwktNR is the number of VdW treatments for the SIMD kernels.
115 * \p vdwktNR_ref is the number of VdW treatments for the C reference kernels.
116 * These two numbers differ, because currently only the reference kernels
117 * support LB combination rules for the LJ-Ewald grid part.
126 vdwktLJEWALDCOMBGEOM,
128 vdwktNR = vdwktLJEWALDCOMBLB,
132 //! \brief Lookup function for Vdw kernel type
133 int getVdwKernelType(Nbnxm::KernelType kernelType,
134 LJCombinationRule ljCombinationRule,
135 VanDerWaalsType vanDerWaalsType,
136 InteractionModifiers interactionModifiers,
137 LongRangeVdW longRangeVdW);
139 /*! \brief Clears the force buffer.
141 * Either the whole buffer is cleared or only the parts used
142 * by thread/task \p outputIndex when nbat->bUseBufferFlags is set.
144 * \param[in,out] nbat The Nbnxm atom data
145 * \param[in] outputIndex The index of the output object to clear
147 void clearForceBuffer(nbnxn_atomdata_t* nbat, int outputIndex);
149 /*! \brief Clears the shift forces.
151 void clear_fshift(real* fshift);
153 /*! \brief Reduces the collected energy terms over the pair-lists/threads.
155 void reduce_energies_over_lists(const nbnxn_atomdata_t* nbat, int nlist, real* Vvdw, real* Vc);