*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015,2017,2018, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2017,2018,2019, 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.
#include "gromacs/fileio/gmxfio.h"
#include "gromacs/gmxpreprocess/fflibutil.h"
+#include "gromacs/gmxpreprocess/gpp_atomtype.h"
+#include "gromacs/gmxpreprocess/grompp-impl.h"
#include "gromacs/gmxpreprocess/h_db.h"
+#include "gromacs/gmxpreprocess/hackblock.h"
#include "gromacs/gmxpreprocess/notset.h"
#include "gromacs/gmxpreprocess/resall.h"
#include "gromacs/gmxpreprocess/toputil.h"
#define FATAL() gmx_fatal(FARGS, "Reading Termini Database: not enough items on line\n%s", line)
static void read_atom(char *line, bool bAdd,
- char **nname, t_atom *a, gpp_atomtype_t atype, int *cgnr)
+ char **nname, t_atom *a, gpp_atomtype *atype, int *cgnr)
{
int nr, i;
char buf[5][30];
}
}
-static void print_atom(FILE *out, t_atom *a, gpp_atomtype_t atype)
+static void print_atom(FILE *out, t_atom *a, gpp_atomtype *atype)
{
fprintf(out, "\t%s\t%g\t%g\n",
get_atomtype_name(a->type, atype), a->m, a->q);
}
static void print_ter_db(const char *ff, char C, int nb, t_hackblock tb[],
- gpp_atomtype_t atype)
+ gpp_atomtype *atype)
{
FILE *out;
int i, j, k, bt, nrepl, nadd, ndel;
static void read_ter_db_file(const char *fn,
int *ntbptr, t_hackblock **tbptr,
- gpp_atomtype_t atype)
+ gpp_atomtype *atype)
{
char filebase[STRLEN], *ptr;
FILE *in;
}
int read_ter_db(const char *ffdir, char ter,
- t_hackblock **tbptr, gpp_atomtype_t atype)
+ t_hackblock **tbptr, gpp_atomtype *atype)
{
char ext[STRLEN];
int ntb;