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39 #include "visibility.h"
47 void check_index(char *gname,int n,atom_id index[],
48 char *traj,int natoms);
49 /* Checks if any index is smaller than zero or larger than natoms,
50 * if so a fatal_error is given with the gname (if gname=NULL, "Index" is used)
51 * and traj (if traj=NULL, "the trajectory" is used).
55 t_blocka *init_index(const char *gfile, char ***grpname);
56 /* Lower level routine than the next */
59 void rd_index(const char *statfile,int ngrps,int isize[],
60 atom_id *index[],char *grpnames[]);
61 /* Assume the group file is generated, so the
62 * format need not be user-friendly. The format is:
63 * nr of groups, total nr of atoms
64 * for each group: name nr of element, elements.
66 * The function opens a file, reads ngrps groups, asks the
67 * user for group numbers, and puts the resulting sizes in
68 * isize, the atom_id s in index and the names of
69 * the groups in grpnames.
71 * It is also assumed, that when ngrps groups are requested
72 * memory has been allocated for ngrps index arrays, and that
73 * the dimension of the isize and grpnames arrays are ngrps.
76 void rd_index_nrs(char *statfile,int ngrps,int isize[],
77 atom_id *index[],char *grpnames[],int grpnr[]);
78 /* the same but also reads the number of the selected group*/
81 void get_index(t_atoms *atoms, const char *fnm, int ngrps,
82 int isize[], atom_id *index[],char *grpnames[]);
83 /* Does the same as rd_index, but if the fnm pointer is NULL it
84 * will not read from fnm, but it will make default index groups
85 * for the atoms in *atoms.
96 t_cluster_ndx *cluster_index(FILE *fplog,const char *ndx);
103 typedef struct gmx_residuetype *
108 gmx_residuetype_init(gmx_residuetype_t *rt);
112 gmx_residuetype_destroy(gmx_residuetype_t rt);
116 gmx_residuetype_get_type(gmx_residuetype_t rt,const char * resname, const char ** p_restype);
120 gmx_residuetype_add(gmx_residuetype_t rt,const char *newresname, const char *newrestype);
123 gmx_residuetype_get_alltypes(gmx_residuetype_t rt,
124 const char *** p_typenames,
129 gmx_residuetype_is_protein(gmx_residuetype_t rt, const char *resnm);
133 gmx_residuetype_is_dna(gmx_residuetype_t rt, const char *resnm);
137 gmx_residuetype_is_rna(gmx_residuetype_t rt, const char *resnm);
141 gmx_residuetype_get_size(gmx_residuetype_t rt);
145 gmx_residuetype_get_index(gmx_residuetype_t rt, const char *resnm);
149 gmx_residuetype_get_name(gmx_residuetype_t rt, int index);
157 t_blocka *new_blocka(void);
158 /* allocate new block */
161 void write_index(const char *outf, t_blocka *b,char **gnames);
162 /* Writes index blocks to outf (writes an indexfile) */
165 void add_grp(t_blocka *b,char ***gnames,int nra,atom_id a[],const char *name);
166 /* Ads group a with name name to block b and namelist gnames */
169 void analyse(t_atoms *atoms,t_blocka *gb,char ***gn,
170 gmx_bool bASK,gmx_bool bVerb);
171 /* Makes index groups gb with names gn for atoms in atoms.
172 * bASK=FALSE gives default groups.
176 int find_group(char s[], int ngrps, char **grpname);
183 #endif /* _index_h */