src/gromacs/gmxpreprocess/nm2type.h

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  37 #ifndef GMX_GMX_NM2TYPE_H
  38 #define GMX_GMX_NM2TYPE_H
  39
  40 #include <cstdio>
  41
  42 class PreprocessingAtomTypes;
  43 struct t_atoms;
  44 struct InteractionsOfType;
  45 struct t_symtab;
  46
  47 struct t_nm2type
  48 {
  49     char    *elem, *type;
  50     double   q, m;
  51     int      nbonds;
  52     char   **bond;
  53     double  *blen;
  54 };
  55
  56 t_nm2type *rd_nm2type(const char *ffdir, int *nnm);
  57 /* Read the name 2 type database. nnm is the number of entries
  58  * ff is the force field.
  59  */
  60
  61 void dump_nm2type(FILE *fp, int nnm, t_nm2type nm2t[]);
  62 /* Dump the database for debugging. Can be reread by the program */
  63
  64 int nm2type(int nnm, t_nm2type nm2t[], t_symtab *tab, t_atoms *atoms,
  65             PreprocessingAtomTypes *atype, int *nbonds, InteractionsOfType *bond);
  66 /* Try to determine the atomtype (force field dependent) for the atoms
  67  * with help of the bond list
  68  */
  69
  70 #endif