src/gromacs/topology/residuetypes.h

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  35 #ifndef GMX_TOPOLOGY_RESIDUETYPES_H
  36 #define GMX_TOPOLOGY_RESIDUETYPES_H
  37
  38 #include "gromacs/utility/basedefinitions.h"
  39
  40 typedef struct gmx_residuetype_t gmx_residuetype_t;
  41
  42 int
  43 gmx_residuetype_init(gmx_residuetype_t **rt);
  44
  45 int
  46 gmx_residuetype_destroy(gmx_residuetype_t *rt);
  47
  48 int
  49 gmx_residuetype_get_type(gmx_residuetype_t *rt, const char *resname, const char **p_restype);
  50
  51 int
  52 gmx_residuetype_add(gmx_residuetype_t *rt, const char *newresname, const char *newrestype);
  53
  54 int
  55 gmx_residuetype_get_alltypes(gmx_residuetype_t   *rt,
  56                              const char        ***p_typenames,
  57                              int                 *ntypes);
  58
  59 gmx_bool
  60 gmx_residuetype_is_protein(gmx_residuetype_t *rt, const char *resnm);
  61
  62 gmx_bool
  63 gmx_residuetype_is_dna(gmx_residuetype_t *rt, const char *resnm);
  64
  65 gmx_bool
  66 gmx_residuetype_is_rna(gmx_residuetype_t *rt, const char *resnm);
  67
  68 int
  69 gmx_residuetype_get_size(gmx_residuetype_t *rt);
  70
  71 int
  72 gmx_residuetype_get_index(gmx_residuetype_t *rt, const char *resnm);
  73
  74 const char *
  75 gmx_residuetype_get_name(gmx_residuetype_t *rt, int index);
  76
  77 #endif