/*
- *
- * This source code is part of
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- *
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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.
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- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2012, by the GROMACS development team, led by
+ * David van der Spoel, Berk Hess, Erik Lindahl, and including many
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*/
#ifndef _disre_h
#define _disre_h
-
+#include "visibility.h"
#include "sysstuff.h"
#include "typedefs.h"
extern "C" {
#endif
+GMX_LIBGMX_EXPORT
void init_disres(FILE *fplog,const gmx_mtop_t *mtop,
t_inputrec *ir,const t_commrec *cr,gmx_bool bPartDecomp,
t_fcdata *fcd,t_state *state, gmx_bool bIsREMD);
* must differ according to whether REMD is active.
*/
+GMX_LIBGMX_EXPORT
void calc_disres_R_6(const gmx_multisim_t *ms,
int nfa,const t_iatom *fa,const t_iparams ip[],
const rvec *x,const t_pbc *pbc,
t_ifunc ta_disres;
/* Calculate the distance restraint forces, return the potential */
+GMX_LIBGMX_EXPORT
void update_disres_history(t_fcdata *fcd,history_t *hist);
/* Copy the new time averages that have been calculated in calc_disres_R_6 */