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 #ifdef __cplusplus
  41 extern "C"
  42 {
  43 #endif
  44
  45 typedef struct gmx_residuetype_t gmx_residuetype_t;
  46
  47 int
  48 gmx_residuetype_init(gmx_residuetype_t **rt);
  49
  50 int
  51 gmx_residuetype_destroy(gmx_residuetype_t *rt);
  52
  53 int
  54 gmx_residuetype_get_type(gmx_residuetype_t *rt, const char *resname, const char **p_restype);
  55
  56 int
  57 gmx_residuetype_add(gmx_residuetype_t *rt, const char *newresname, const char *newrestype);
  58
  59 int
  60 gmx_residuetype_get_alltypes(gmx_residuetype_t   *rt,
  61                              const char        ***p_typenames,
  62                              int                 *ntypes);
  63
  64 gmx_bool
  65 gmx_residuetype_is_protein(gmx_residuetype_t *rt, const char *resnm);
  66
  67 gmx_bool
  68 gmx_residuetype_is_dna(gmx_residuetype_t *rt, const char *resnm);
  69
  70 gmx_bool
  71 gmx_residuetype_is_rna(gmx_residuetype_t *rt, const char *resnm);
  72
  73 int
  74 gmx_residuetype_get_size(gmx_residuetype_t *rt);
  75
  76 int
  77 gmx_residuetype_get_index(gmx_residuetype_t *rt, const char *resnm);
  78
  79 const char *
  80 gmx_residuetype_get_name(gmx_residuetype_t *rt, int index);
  81
  82 #ifdef __cplusplus
  83 }
  84 #endif
  85
  86 #endif