src/gromacs/gmxpreprocess/nm2type.h

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  37 #ifndef GMX_GMX_NM2TYPE_H
  38 #define GMX_GMX_NM2TYPE_H
  39
  40 #include <stdio.h>
  41
  42 #include "gromacs/gmxpreprocess/gpp_atomtype.h"
  43 #include "gromacs/gmxpreprocess/grompp-impl.h"
  44 #include "gromacs/topology/atoms.h"
  45
  46 typedef struct {
  47     char    *elem, *type;
  48     double   q, m;
  49     int      nbonds;
  50     char   **bond;
  51     double  *blen;
  52 } t_nm2type;
  53
  54 t_nm2type *rd_nm2type(const char *ffdir, int *nnm);
  55 /* Read the name 2 type database. nnm is the number of entries
  56  * ff is the force field.
  57  */
  58
  59 void dump_nm2type(FILE *fp, int nnm, t_nm2type nm2t[]);
  60 /* Dump the database for debugging. Can be reread by the program */
  61
  62 int nm2type(int nnm, t_nm2type nm2t[], struct t_symtab *tab, t_atoms *atoms,
  63             gpp_atomtype_t atype, int *nbonds, t_params *bond);
  64 /* Try to determine the atomtype (force field dependent) for the atoms
  65  * with help of the bond list
  66  */
  67
  68 #endif