/*
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+ *
* This source code is part of
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+ *
* G R O M A C S
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+ *
* GROningen MAchine for Chemical Simulations
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+ *
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* 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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+
* This program is free software; you can redistribute it and/or
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation; either version 2
* of the License, or (at your option) any later version.
- *
+ *
* If you want to redistribute modifications, please consider that
* scientific software is very special. Version 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 official version at www.gromacs.org.
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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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* For more info, check our website at http://www.gromacs.org
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* And Hey:
* Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
*/
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
-