-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
+/*
+ * This file is part of the GROMACS molecular simulation package.
*
- *
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 4.0.5
- * Written by Christoph Junghans, Brad Lambeth, and possibly others.
* Copyright (c) 2009 Christoph Junghans, Brad Lambeth.
- * All rights reserved.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2011,2014, 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
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
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+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * 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
+ * official version at http://www.gromacs.org.
*
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- * GROningen Mixture of Alchemy and Childrens' Stories
+ * To help us fund GROMACS development, we humbly ask that you cite
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+ */
+/*! \internal \file
+ * \brief Implementation of the AdResS method.
*/
-
#ifndef _adress_h_
#define _adress_h_
-/** \file adress.h
- *
- * \brief Implementation of the AdResS method
- *
- */
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/simple.h"
+
+#ifdef __cplusplus
+extern "C"
+{
+#endif
-#include "types/simple.h"
-#include "typedefs.h"
+struct t_pbc;
/** \brief calculates the AdResS weight of a particle
*
*
*/
real
-adress_weight(rvec x,
- int adresstype,
- real adressr,
- real adressw,
- rvec * ref,
- t_pbc * pbc,
+adress_weight(rvec x,
+ int adresstype,
+ real adressr,
+ real adressw,
+ rvec * ref,
+ struct t_pbc * pbc,
t_forcerec * fr);
/** \brief update the weight of all coarse-grained particles in several charge groups for com vsites
rvec x[],
t_forcerec * fr,
t_mdatoms * mdatoms,
- t_pbc * pbc);
+ struct t_pbc * pbc);
/** \brief update the weight of all coarse-grained particles for cog vsites
*
rvec x[],
t_forcerec * fr,
t_mdatoms * mdatoms,
- t_pbc * pbc);
+ struct t_pbc * pbc);
/** \brief update the weight of all coarse-grained particles in several charge groups for atom vsites
*
rvec x[],
t_forcerec * fr,
t_mdatoms * mdatoms,
- t_pbc * pbc);
+ struct t_pbc * pbc);
/** \brief update the weight on per atom basis of all coarse-grained particles in several charge groups for atom vsites
*
*/
void
update_adress_weights_atom_per_atom(int cg0,
- int cg1,
- t_block * cgs,
- rvec x[],
- t_forcerec * fr,
- t_mdatoms * mdatoms,
- t_pbc * pbc);
+ int cg1,
+ t_block * cgs,
+ rvec x[],
+ t_forcerec * fr,
+ t_mdatoms * mdatoms,
+ struct t_pbc * pbc);
/** \brief add AdResS IC thermodynamic force to f_novirsum
*
rvec f[],
t_forcerec * fr,
t_mdatoms * mdatoms,
- t_pbc * pbc);
+ struct t_pbc * pbc);
/** \brief checks weather a cpu calculates only coarse-grained or explicit interactions
* \return boolean if coarse-grained or not
*/
gmx_bool egp_coarsegrained(t_forcerec * fr, int egp_nr);
+
+#ifdef __cplusplus
+}
+#endif
+
#endif
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff