gromacs-dev 4.6.5-1build1 / usr / include / gromacs / index.h

/*
 * This file is part of the GROMACS molecular simulation package.
 *
 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
 * Copyright (c) 2001-2004, The GROMACS development team,
 * check out http://www.gromacs.org for more information.
 * Copyright (c) 2012,2013, by the GROMACS development team, led by
 * David van der Spoel, Berk Hess, 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
 * modify it under the terms of the GNU Lesser General Public License
 * as published by the Free Software Foundation; either version 2.1
 * of the License, or (at your option) any later version.
 *
 * GROMACS is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
 * Lesser General Public License for more details.
 *
 * You should have received a copy of the GNU Lesser General Public
 * License along with GROMACS; if not, see
 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
 *
 * If you want to redistribute modifications to GROMACS, 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 http://www.gromacs.org.
 *
 * To help us fund GROMACS development, we humbly ask that you cite
 * the research papers on the package. Check out http://www.gromacs.org.
 */

#ifndef _index_h
#define _index_h

#include "visibility.h"
#include "typedefs.h"

#ifdef __cplusplus
extern "C" {
#endif

GMX_LIBGMX_EXPORT
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).
 */

GMX_LIBGMX_EXPORT
t_blocka *init_index(const char *gfile, char ***grpname);
/* Lower level routine than the next */

GMX_LIBGMX_EXPORT
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
 * isize, the atom_id s in index and the names of
 * the groups in grpnames.
 *
 * It is also assumed, that when ngrps groups are requested
 * 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[]);
/* the same but also reads the number of the selected group*/

GMX_LIBGMX_EXPORT
void get_index(t_atoms *atoms, const char *fnm, int ngrps,
               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;
} t_cluster_ndx;

GMX_LIBGMX_EXPORT
t_cluster_ndx *cluster_index(FILE *fplog, const char *ndx);

typedef struct {
    int    n;
    char **name;
} t_names;

typedef struct gmx_residuetype *
    gmx_residuetype_t;

GMX_LIBGMX_EXPORT
int
gmx_residuetype_init(gmx_residuetype_t *rt);

GMX_LIBGMX_EXPORT
int
gmx_residuetype_destroy(gmx_residuetype_t rt);

GMX_LIBGMX_EXPORT
int
gmx_residuetype_get_type(gmx_residuetype_t rt, const char * resname, const char ** p_restype);

GMX_LIBGMX_EXPORT
int
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_LIBGMX_EXPORT
gmx_bool
gmx_residuetype_is_protein(gmx_residuetype_t rt, const char *resnm);

GMX_LIBGMX_EXPORT
gmx_bool
gmx_residuetype_is_dna(gmx_residuetype_t rt, const char *resnm);

GMX_LIBGMX_EXPORT
gmx_bool
gmx_residuetype_is_rna(gmx_residuetype_t rt, const char *resnm);

GMX_LIBGMX_EXPORT
int
gmx_residuetype_get_size(gmx_residuetype_t rt);

GMX_LIBGMX_EXPORT
int
gmx_residuetype_get_index(gmx_residuetype_t rt, const char *resnm);

GMX_LIBGMX_EXPORT
const char *
gmx_residuetype_get_name(gmx_residuetype_t rt, int index);






GMX_LIBGMX_EXPORT
t_blocka *new_blocka(void);
/* allocate new block */

GMX_LIBGMX_EXPORT
void write_index(const char *outf, t_blocka *b, char **gnames);
/* Writes index blocks to outf (writes an indexfile) */

GMX_LIBGMX_EXPORT
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 */

GMX_LIBGMX_EXPORT
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.
 */

GMX_LIBGMX_EXPORT
int find_group(char s[], int ngrps, char **grpname);


#ifdef __cplusplus
}
#endif

#endif  /* _index_h */