include/resall.h

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  38
  39 #ifndef _resall_h
  40 #define _resall_h
  41 #include "visibility.h"
  42 #include "typedefs.h"
  43 #include "hackblock.h"
  44 #include "gpp_atomtype.h"
  45 #include "grompp.h"
  46
  47 #ifdef __cplusplus
  48 extern "C" {
  49 #endif
  50
  51 char *search_rtp(const char *key, int nrtp, t_restp rtp[]);
  52 /* Search for an entry in the rtp database, returns the rtp residue name.
  53  * A mismatch of one character is allowed, if there is only one nearly
  54  * matching entry in the database, a warning will be generated.
  55  */
  56
  57 t_restp *get_restp(const char *rtpname, int nrtp, t_restp rtp[]);
  58 /* Return the entry in the rtp database with rtp name rtpname.
  59  * Generates a fatal error when rtpname is not found.
  60  */
  61
  62 GMX_LIBGMXPREPROCESS_EXPORT
  63 gpp_atomtype_t read_atype(const char *ffdir, t_symtab *tab);
  64 /* read atom type database(s) */
  65
  66 GMX_LIBGMXPREPROCESS_EXPORT
  67 void read_resall(char *resdb, int *nrtp, t_restp **rtp,
  68                  gpp_atomtype_t atype, t_symtab *tab,
  69                  gmx_bool bAllowOverrideRTP);
  70 /* read rtp database, append to the existing database */
  71
  72 GMX_LIBGMXPREPROCESS_EXPORT
  73 void print_resall(FILE *out, int nrtp, t_restp rtp[],
  74                   gpp_atomtype_t atype);
  75 /* write rtp database */
  76 #ifdef __cplusplus
  77 }
  78 #endif
  79
  80 #endif  /* _resall_h */