/*
- *
+ *
* 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
*/
#include "typedefs.h"
#ifdef __cplusplus
-extern "C" {
+extern "C" {
#endif
-void check_index(char *gname,int n,atom_id index[],
- char *traj,int natoms);
+void check_index(char *gname, int n, atom_id index[],
+ char *traj, int natoms);
/* Checks if any index is smaller than zero or larger than natoms,
* if so a fatal_error is given with the gname (if gname=NULL, "Index" is used)
* and traj (if traj=NULL, "the trajectory" is used).
t_blocka *init_index(const char *gfile, char ***grpname);
/* Lower level routine than the next */
-void rd_index(const char *statfile,int ngrps,int isize[],
- atom_id *index[],char *grpnames[]);
+void rd_index(const char *statfile, int ngrps, int isize[],
+ atom_id *index[], char *grpnames[]);
/* Assume the group file is generated, so the
* format need not be user-friendly. The format is:
* nr of groups, total nr of atoms
* for each group: name nr of element, elements.
*
- * The function opens a file, reads ngrps groups, asks the
- * user for group numbers, and puts the resulting sizes in
+ * The function opens a file, reads ngrps groups, asks the
+ * user for group numbers, and puts the resulting sizes in
* isize, the atom_id s in index and the names of
* the groups in grpnames.
*
* memory has been allocated for ngrps index arrays, and that
* the dimension of the isize and grpnames arrays are ngrps.
*/
-
-void rd_index_nrs(char *statfile,int ngrps,int isize[],
- atom_id *index[],char *grpnames[],int grpnr[]);
+
+void rd_index_nrs(char *statfile, int ngrps, int isize[],
+ atom_id *index[], char *grpnames[], int grpnr[]);
/* the same but also reads the number of the selected group*/
void get_index(t_atoms *atoms, const char *fnm, int ngrps,
- int isize[], atom_id *index[],char *grpnames[]);
+ int isize[], atom_id *index[], char *grpnames[]);
/* Does the same as rd_index, but if the fnm pointer is NULL it
* will not read from fnm, but it will make default index groups
* for the atoms in *atoms.
- */
+ */
typedef struct {
- int maxframe;
- char **grpname;
- t_blocka *clust;
- atom_id *inv_clust;
+ int maxframe;
+ char **grpname;
+ t_blocka *clust;
+ atom_id *inv_clust;
} t_cluster_ndx;
-t_cluster_ndx *cluster_index(FILE *fplog,const char *ndx);
-
+t_cluster_ndx *cluster_index(FILE *fplog, const char *ndx);
+
typedef struct {
- int n;
- char **name;
+ int n;
+ char **name;
} t_names;
typedef struct gmx_residuetype *
-gmx_residuetype_t;
+ gmx_residuetype_t;
int
gmx_residuetype_init(gmx_residuetype_t *rt);
gmx_residuetype_destroy(gmx_residuetype_t rt);
int
-gmx_residuetype_get_type(gmx_residuetype_t rt,const char * resname, const char ** p_restype);
+gmx_residuetype_get_type(gmx_residuetype_t rt, const char * resname, const char ** p_restype);
int
-gmx_residuetype_add(gmx_residuetype_t rt,const char *newresname, const char *newrestype);
+gmx_residuetype_add(gmx_residuetype_t rt, const char *newresname, const char *newrestype);
int
gmx_residuetype_get_alltypes(gmx_residuetype_t rt,
const char *** p_typenames,
int * ntypes);
-gmx_bool
+gmx_bool
gmx_residuetype_is_protein(gmx_residuetype_t rt, const char *resnm);
-gmx_bool
+gmx_bool
gmx_residuetype_is_dna(gmx_residuetype_t rt, const char *resnm);
-gmx_bool
+gmx_bool
gmx_residuetype_is_rna(gmx_residuetype_t rt, const char *resnm);
int
t_blocka *new_blocka(void);
/* allocate new block */
-void write_index(const char *outf, t_blocka *b,char **gnames);
+void write_index(const char *outf, t_blocka *b, char **gnames);
/* Writes index blocks to outf (writes an indexfile) */
-void add_grp(t_blocka *b,char ***gnames,int nra,atom_id a[],const char *name);
-/* Ads group a with name name to block b and namelist gnames */
+void add_grp(t_blocka *b, char ***gnames, int nra, atom_id a[], const char *name);
+/* Ads group a with name name to block b and namelist gnames */
-void analyse(t_atoms *atoms,t_blocka *gb,char ***gn,
- gmx_bool bASK,gmx_bool bVerb);
+void analyse(t_atoms *atoms, t_blocka *gb, char ***gn,
+ gmx_bool bASK, gmx_bool bVerb);
/* Makes index groups gb with names gn for atoms in atoms.
* bASK=FALSE gives default groups.
*/
}
#endif
-#endif /* _index_h */
+#endif /* _index_h */
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff