/*
- *
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * 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,
- * check out http://www.gromacs.org for more information.
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- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2010,2014, 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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*/
#ifndef _mdatoms_h
#define _mdatoms_h
-#include "typedefs.h"
+#include <stdio.h>
+
+#include "gromacs/legacyheaders/types/inputrec.h"
+#include "gromacs/legacyheaders/types/mdatom.h"
+#include "gromacs/utility/basedefinitions.h"
+#include "gromacs/utility/real.h"
#ifdef __cplusplus
extern "C" {
#endif
-t_mdatoms *init_mdatoms(FILE *fp,gmx_mtop_t *mtop,gmx_bool bFreeEnergy);
+struct gmx_mtop_t;
+
+t_mdatoms *init_mdatoms(FILE *fp, struct gmx_mtop_t *mtop, gmx_bool bFreeEnergy);
-void atoms2md(gmx_mtop_t *mtop,t_inputrec *ir,
- int nindex,int *index,
- int start,int homenr,
- t_mdatoms *md);
+void atoms2md(struct gmx_mtop_t *mtop, t_inputrec *ir,
+ int nindex, int *index,
+ int homenr,
+ t_mdatoms *md);
/* This routine copies the atoms->atom struct into md.
* If index!=NULL only the indexed atoms are copied.
*/
-void update_mdatoms(t_mdatoms *md,real lambda);
+void update_mdatoms(t_mdatoms *md, real lambda);
/* (Re)set all the mass parameters */
#ifdef __cplusplus
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff