/*
- *
+ *
* 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
* be called official GROMACS. Details are found in the README & COPYING
* 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.
- *
+ *
* For more info, check our website at http://www.gromacs.org
- *
+ *
* And Hey:
* Gromacs Runs On Most of All Computer Systems
*/
*
****************************************************/
-void init_neighbor_list(FILE *log,t_forcerec *fr,int homenr);
-/*
+void init_neighbor_list(FILE *log, t_forcerec *fr, int homenr);
+/*
* nn is the number of energy terms in the energy matrix
* (ngener*(ngener-1))/2
* start is the first atom on this processor
* homenr is the number of atoms on this processor
*/
-
-int calc_naaj(int icg,int cgtot);
+
+int calc_naaj(int icg, int cgtot);
/* Calculate the number of charge groups to interact with for icg */
/****************************************************
* Calls either ns5_core (when grid selected in .mdp file)
* or ns_simple_core (when simple selected in .mdp file)
*
- * Return total number of pairs searched
+ * Return total number of pairs searched
*
****************************************************/
-void init_ns(FILE *fplog,const t_commrec *cr,
- gmx_ns_t *ns,t_forcerec *fr,
- const gmx_mtop_t *mtop,
- matrix box);
-
-int search_neighbours(FILE *log,t_forcerec *fr,
- rvec x[],matrix box,
- gmx_localtop_t *top,
- gmx_groups_t *groups,
- t_commrec *cr,
- t_nrnb *nrnb,t_mdatoms *md,
- real *lambda,real *dvdlambda,
- gmx_grppairener_t *grppener,
- gmx_bool bFillGrid,
- gmx_bool bDoLongRangeNS,
- gmx_bool bPadListsForKernels);
-
+void init_ns(FILE *fplog, const t_commrec *cr,
+ gmx_ns_t *ns, t_forcerec *fr,
+ const gmx_mtop_t *mtop,
+ matrix box);
+
+int search_neighbours(FILE *log, t_forcerec *fr,
+ rvec x[], matrix box,
+ gmx_localtop_t *top,
+ gmx_groups_t *groups,
+ t_commrec *cr,
+ t_nrnb *nrnb, t_mdatoms *md,
+ real *lambda, real *dvdlambda,
+ gmx_grppairener_t *grppener,
+ gmx_bool bFillGrid,
+ gmx_bool bDoLongRangeNS,
+ gmx_bool bPadListsForKernels);
+
/* Debugging routines from wnblist.c */
-void dump_nblist(FILE *out,t_commrec *cr,t_forcerec *fr,int nDNL);
+void dump_nblist(FILE *out, t_commrec *cr, t_forcerec *fr, int nDNL);
-int read_nblist(FILE *in,FILE *out,int **mat,int natoms,gmx_bool bSymm);
+int read_nblist(FILE *in, FILE *out, int **mat, int natoms, gmx_bool bSymm);
/* Returns total number of neighbors. If bSymm the matrix is symmetrized. */
-int natoms_beyond_ns_buffer(t_inputrec *ir,t_forcerec *fr,t_block *cgs,
- matrix scale_tot,rvec *x);
+int natoms_beyond_ns_buffer(t_inputrec *ir, t_forcerec *fr, t_block *cgs,
+ matrix scale_tot, rvec *x);
/* Returns the number of atoms that moved beyond the ns buffer */
#ifdef __cplusplus
#endif
-#endif /* _ns_h */
+#endif /* _ns_h */