/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2009,2010,2011,2012,2013, by the GROMACS development team, led by
- * David van der Spoel, Berk Hess, Erik Lindahl, and including many
- * others, as listed in the AUTHORS file in the top-level source
- * directory and at http://www.gromacs.org.
+ * Copyright (c) 2009,2010,2011,2012,2013,2014, 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
* modify it under the terms of the GNU Lesser General Public License
* \author Teemu Murtola <teemu.murtola@gmail.com>
* \ingroup module_selection
*/
-#include "gromacs/selection/centerofmass.h"
+#include "gmxpre.h"
-#include "gromacs/legacyheaders/typedefs.h"
-#include "gromacs/legacyheaders/pbc.h"
-#include "gromacs/legacyheaders/vec.h"
+#include "centerofmass.h"
+
+#include <errno.h>
+
+#include "gromacs/math/vec.h"
+#include "gromacs/pbcutil/pbc.h"
+#include "gromacs/topology/block.h"
+#include "gromacs/topology/topology.h"
-/*!
- * \param[in] top Topology structure (unused, can be NULL).
- * \param[in] x Position vectors of all atoms.
- * \param[in] nrefat Number of atoms in the index.
- * \param[in] index Indices of atoms.
- * \param[out] xout COG position for the indexed atoms.
- * \returns 0 on success.
- */
int
-gmx_calc_cog(t_topology *top, rvec x[], int nrefat, atom_id index[], rvec xout)
+gmx_calc_cog(t_topology * /* top */, rvec x[], int nrefat, atom_id index[], rvec xout)
{
int m, ai;
return 0;
}
-/*!
- * \param[in] top Topology structure (unused, can be NULL).
- * \param[in] f Forces on all atoms.
- * \param[in] nrefat Number of atoms in the index.
- * \param[in] index Indices of atoms.
- * \param[out] fout Force on the COM position for the indexed atoms.
- * \returns 0 on success.
- */
int
-gmx_calc_com_f(t_topology *top, rvec f[], int nrefat, atom_id index[], rvec fout)
+gmx_calc_com_f(t_topology * /* top */, rvec f[], int nrefat, atom_id index[], rvec fout)
{
clear_rvec(fout);
for (int m = 0; m < nrefat; ++m)
}
-/*!
- * \param[in] top Topology structure (unused, can be NULL).
- * \param[in] x Position vectors of all atoms.
- * \param[in] block t_block structure that divides \p index into blocks.
- * \param[in] index Indices of atoms.
- * \param[out] xout \p block->nr COG positions.
- * \returns 0 on success.
- */
int
-gmx_calc_cog_block(t_topology *top, rvec x[], t_block *block, atom_id index[],
+gmx_calc_cog_block(t_topology * /* top */, rvec x[], t_block *block, atom_id index[],
rvec xout[])
{
int b, i, ai;
return 0;
}
-/*!
- * \param[in] top Topology structure (unused, can be NULL).
- * \param[in] f Forces on all atoms.
- * \param[in] block t_block structure that divides \p index into blocks.
- * \param[in] index Indices of atoms.
- * \param[out] fout \p block->nr Forces on COM positions.
- * \returns 0 on success.
- */
int
-gmx_calc_com_f_block(t_topology *top, rvec f[], t_block *block, atom_id index[],
+gmx_calc_com_f_block(t_topology * /* top */, rvec f[], t_block *block, atom_id index[],
rvec fout[])
{
for (int b = 0; b < block->nr; ++b)