54 lines
1.8 KiB
C
54 lines
1.8 KiB
C
/*
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* Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg.
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* All rights reserved. This file is part of MD-Bench.
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* Use of this source code is governed by a LGPL-3.0
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* license that can be found in the LICENSE file.
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*/
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#include <atom.h>
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#include <parameter.h>
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#ifndef __NEIGHBOR_H_
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#define __NEIGHBOR_H_
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// Interaction masks from GROMACS, things to remember (maybe these confused just me):
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// 1. These are not "exclusion" masks as the name suggests in GROMACS, but rather
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// interaction masks (1 = interaction, 0 = no interaction)
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// 2. These are inverted (maybe because that is how you use in AVX2/AVX512 masking),
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// so read them from right to left (least significant to most significant bit)
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// All interaction mask is the same for all kernels
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#define NBNXN_INTERACTION_MASK_ALL 0xffffffffU
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// 4x4 kernel diagonal mask
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#define NBNXN_INTERACTION_MASK_DIAG 0x08ceU
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// 4x2 kernel diagonal masks
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#define NBNXN_INTERACTION_MASK_DIAG_J2_0 0x0002U
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#define NBNXN_INTERACTION_MASK_DIAG_J2_1 0x002fU
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// 4x8 kernel diagonal masks
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#define NBNXN_INTERACTION_MASK_DIAG_J8_0 0xf0f8fcfeU
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#define NBNXN_INTERACTION_MASK_DIAG_J8_1 0x0080c0e0U
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typedef struct {
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int cj;
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unsigned int imask;
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} NeighborCluster;
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typedef struct {
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int every;
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int ncalls;
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int maxneighs;
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int* numneigh;
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int* numneigh_masked;
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int half_neigh;
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NeighborCluster* neighbors;
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} Neighbor;
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extern void initNeighbor(Neighbor*, Parameter*);
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extern void setupNeighbor(Parameter*, Atom*);
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extern void binatoms(Atom*);
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extern void buildNeighbor(Atom*, Neighbor*);
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extern void pruneNeighbor(Parameter*, Atom*, Neighbor*);
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extern void sortAtom(Atom*);
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extern void buildClusters(Atom*);
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extern void defineJClusters(Atom*);
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extern void binClusters(Atom*);
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extern void updateSingleAtoms(Atom*);
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#endif
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