src/gromacs/gmxpreprocess/ter_db.h

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  37
  38 #ifndef GMX_GMXPREPROCESS_TER_DB_H
  39 #define GMX_GMXPREPROCESS_TER_DB_H
  40
  41 #include "gromacs/gmxpreprocess/grompp-impl.h"
  42 #include "gromacs/gmxpreprocess/hackblock.h"
  43
  44
  45 int read_ter_db(const char *ffdir, char ter,
  46                 t_hackblock **tbptr, gpp_atomtype_t atype);
  47 /* Read database for N&C terminal hacking */
  48
  49 t_hackblock **filter_ter(int nrtp, t_restp rtp[],
  50                          int nb, t_hackblock tb[],
  51                          const char *resname,
  52                          const char *rtpname,
  53                          int *nret);
  54 /* Return a list of pointers to blocks that match residue name */
  55
  56 t_hackblock *choose_ter(int nb, t_hackblock **tb, const char *title);
  57 /* Interactively select one.. */
  58
  59 #endif