*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2008, The GROMACS development team.
- * Copyright (c) 2013,2014,2015, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2019, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
#ifndef GMX_GMX_NM2TYPE_H
#define GMX_GMX_NM2TYPE_H
-#include <stdio.h>
+#include <cstdio>
-#include "gromacs/gmxpreprocess/gpp_atomtype.h"
-#include "gromacs/gmxpreprocess/grompp-impl.h"
-#include "gromacs/topology/atoms.h"
+struct gpp_atomtype;
+struct t_atoms;
+struct t_params;
+struct t_symtab;
-typedef struct {
+struct t_nm2type
+{
char *elem, *type;
double q, m;
int nbonds;
char **bond;
double *blen;
-} t_nm2type;
+};
t_nm2type *rd_nm2type(const char *ffdir, int *nnm);
/* Read the name 2 type database. nnm is the number of entries
void dump_nm2type(FILE *fp, int nnm, t_nm2type nm2t[]);
/* Dump the database for debugging. Can be reread by the program */
-int nm2type(int nnm, t_nm2type nm2t[], struct t_symtab *tab, t_atoms *atoms,
- gpp_atomtype_t atype, int *nbonds, t_params *bond);
+int nm2type(int nnm, t_nm2type nm2t[], t_symtab *tab, t_atoms *atoms,
+ gpp_atomtype *atype, int *nbonds, t_params *bond);
/* Try to determine the atomtype (force field dependent) for the atoms
* with help of the bond list
*/