/*
- *
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
+ * This file is part of the GROMACS molecular simulation package.
+ *
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2008, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
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- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2008, The GROMACS development team.
+ * Copyright (c) 2010,2014, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
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* of the License, or (at your option) any later version.
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+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
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+ *
* To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
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- * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
-#include "nsgrid.h"
-#include "nblist.h"
+#ifndef GMX_LEGACYHEADERS_TYPES_NS_H
+#define GMX_LEGACYHEADERS_TYPES_NS_H
+
+#include "gromacs/legacyheaders/types/nblist.h"
+#include "gromacs/legacyheaders/types/nsgrid.h"
#ifdef __cplusplus
extern "C" {
#endif
-enum { eNL_VDWQQ, eNL_VDW, eNL_QQ,
- eNL_VDWQQ_FREE, eNL_VDW_FREE, eNL_QQ_FREE,
- eNL_VDWQQ_WATER, eNL_QQ_WATER,
- eNL_VDWQQ_WATERWATER, eNL_QQ_WATERWATER,
- eNL_NR };
+enum {
+ eNL_VDWQQ, eNL_VDW, eNL_QQ,
+ eNL_VDWQQ_FREE, eNL_VDW_FREE, eNL_QQ_FREE,
+ eNL_VDWQQ_WATER, eNL_QQ_WATER,
+ eNL_VDWQQ_WATERWATER, eNL_QQ_WATERWATER,
+ eNL_NR
+};
#define MAX_CG 1024
typedef struct {
- int ncg;
- int nj;
- atom_id jcg[MAX_CG];
+ int ncg;
+ int nj;
+ atom_id jcg[MAX_CG];
} t_ns_buf;
typedef struct {
- gmx_bool bCGlist;
- atom_id *simple_aaj;
- t_grid *grid;
- t_excl *bexcl;
- gmx_bool *bHaveVdW;
- t_ns_buf **ns_buf;
- gmx_bool *bExcludeAlleg;
- int nra_alloc;
- int cg_alloc;
- atom_id **nl_sr;
- int *nsr;
- atom_id **nl_lr_ljc;
- atom_id **nl_lr_one;
- int *nlr_ljc;
- int *nlr_one;
- /* the nblists should probably go in here */
- gmx_bool nblist_initialized; /* has the nblist been initialized? */
- int dump_nl; /* neighbour list dump level (from env. var. GMX_DUMP_NL)*/
+ gmx_bool bCGlist;
+ atom_id *simple_aaj;
+ t_grid *grid;
+ t_excl *bexcl;
+ gmx_bool *bHaveVdW;
+ t_ns_buf **ns_buf;
+ gmx_bool *bExcludeAlleg;
+ int nra_alloc;
+ int cg_alloc;
+ atom_id **nl_sr;
+ int *nsr;
+ atom_id **nl_lr_ljc;
+ atom_id **nl_lr_one;
+ int *nlr_ljc;
+ int *nlr_one;
+ /* the nblists should probably go in here */
+ gmx_bool nblist_initialized; /* has the nblist been initialized? */
+ int dump_nl; /* neighbour list dump level (from env. var. GMX_DUMP_NL)*/
} gmx_ns_t;
#ifdef __cplusplus
}
#endif
-
+#endif
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff