/*
- *
+ *
* This source code is part of
- *
+ *
* G R O M A C S
- *
+ *
* GROningen MAchine for Chemical Simulations
- *
+ *
* VERSION 3.2.0
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* 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
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* files - if they are missing, get the official version at www.gromacs.org.
- *
+ *
* 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
- *
+ *
* And Hey:
* Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
*/
#include "topio.h"
typedef struct {
- int nr; /* nr atoms (0 <= i < nr) (atoms->nr) */
- int nrex; /* with nrex lists of neighbours */
- /* respectively containing zeroth, first */
- /* second etc. neigbours (0 <= nre < nrex) */
- int **nrexcl; /* with (0 <= nrx < nrexcl[i][nre]) neigbours */
- /* per list stored in one 2d array of lists */
- int ***a; /* like this: a[i][nre][nrx] */
+ int nr; /* nr atoms (0 <= i < nr) (atoms->nr) */
+ int nrex; /* with nrex lists of neighbours */
+ /* respectively containing zeroth, first */
+ /* second etc. neigbours (0 <= nre < nrex) */
+ int **nrexcl; /* with (0 <= nrx < nrexcl[i][nre]) neigbours */
+ /* per list stored in one 2d array of lists */
+ int ***a; /* like this: a[i][nre][nrx] */
} t_nextnb;
extern void init_nnb(t_nextnb *nnb, int nr, int nrex);
#define print_nnb(nnb, s)
#endif
-extern void gen_nnb(t_nextnb *nnb,t_params plist[]);
-/* Generate a t_nextnb structure from bond information.
+extern void gen_nnb(t_nextnb *nnb, t_params plist[]);
+/* Generate a t_nextnb structure from bond information.
* With the structure you can either generate exclusions
* or generate angles and dihedrals. The structure must be
* initiated using init_nnb.
/* generate exclusions from nnb */
extern void generate_excl (int nrexcl, int nratoms,
- t_params plist[],t_blocka *excl);
+ t_params plist[], t_blocka *excl);
/* Generate an exclusion block from bonds and constraints in
* plist.
*/
-#endif /* _topexcl_h */
+#endif /* _topexcl_h */