/*
- *
- * This source code is part of
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- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
+ * This file is part of the GROMACS molecular simulation package.
+ *
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
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- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2012,2014, 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
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+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
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* To help us fund GROMACS development, we humbly ask that you cite
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*/
-#ifndef _topio_h
-#define _topio_h
+#ifndef GMX_GMXPREPROCESS_TOPIO_H
+#define GMX_GMXPREPROCESS_TOPIO_H
+
+#include "gromacs/gmxpreprocess/gpp_atomtype.h"
+#include "gromacs/gmxpreprocess/grompp-impl.h"
+#include "gromacs/gmxpreprocess/readir.h"
+#include "gromacs/legacyheaders/typedefs.h"
-#include "typedefs.h"
-#include "readir.h"
-#include "grompp.h"
-#include "gpp_atomtype.h"
+#ifdef __cplusplus
+extern "C" {
+#endif
-extern double check_mol(gmx_mtop_t *mtop,warninp_t wi);
+double check_mol(gmx_mtop_t *mtop, warninp_t wi);
/* Check mass and charge */
-extern char **do_top(gmx_bool bVerbose,
- const char *topfile,
- const char *topppfile,
- t_gromppopts *opts,
- gmx_bool bZero,
- t_symtab *symtab,
- t_params plist[],
- int *combination_rule,
- double *repulsion_power,
- real *fudgeQQ,
- gpp_atomtype_t atype,
- int *nrmols,
- t_molinfo **molinfo,
- t_inputrec *ir,
- int *nmolblock,
- gmx_molblock_t **molblock,
- gmx_bool bGB,
- warninp_t wi);
+char **do_top(gmx_bool bVerbose,
+ const char *topfile,
+ const char *topppfile,
+ t_gromppopts *opts,
+ gmx_bool bZero,
+ struct t_symtab *symtab,
+ t_params plist[],
+ int *combination_rule,
+ double *repulsion_power,
+ real *fudgeQQ,
+ gpp_atomtype_t atype,
+ int *nrmols,
+ t_molinfo **molinfo,
+ t_inputrec *ir,
+ int *nmolblock,
+ gmx_molblock_t **molblock,
+ gmx_bool bGB,
+ warninp_t wi);
/* This routine expects sys->molt[m].ilist to be of size F_NRE and ordered. */
-void generate_qmexcl(gmx_mtop_t *sys,t_inputrec *ir,warninp_t wi);
+void generate_qmexcl(gmx_mtop_t *sys, t_inputrec *ir, warninp_t wi);
+
+#ifdef __cplusplus
+}
+#endif
-#endif /* _topio_h */
+#endif
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff