/*
* 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 "gmxpre.h"
+
#include <cctype>
#include "gromacs/legacyheaders/macros.h"
-
#include "gromacs/selection/position.h"
-#include "gromacs/selection/selmethod.h"
+#include "gromacs/topology/topology.h"
#include "gromacs/utility/exceptions.h"
+#include "selmethod.h"
+
/** Evaluates the \p all selection keyword. */
static void
evaluate_all(t_topology *top, t_trxframe *fr, t_pbc *pbc,
"keywords."
};
-/** \internal Selection method data for \p all selection keyword. */
+/** Selection method data for \p all selection keyword. */
gmx_ana_selmethod_t sm_all = {
"all", GROUP_VALUE, 0,
0, NULL,
NULL,
};
-/** \internal Selection method data for \p none selection keyword. */
+/** Selection method data for \p none selection keyword. */
gmx_ana_selmethod_t sm_none = {
"none", GROUP_VALUE, 0,
0, NULL,
NULL,
};
-/** \internal Selection method data for \p atomnr selection keyword. */
+/** Selection method data for \p atomnr selection keyword. */
gmx_ana_selmethod_t sm_atomnr = {
"atomnr", INT_VALUE, 0,
0, NULL,
NULL,
};
-/** \internal Selection method data for \p resnr selection keyword. */
+/** Selection method data for \p resnr selection keyword. */
gmx_ana_selmethod_t sm_resnr = {
"resnr", INT_VALUE, SMETH_REQTOP,
0, NULL,
NULL,
};
-/** \internal Selection method data for \p resindex selection keyword. */
+/** Selection method data for \p resindex selection keyword. */
gmx_ana_selmethod_t sm_resindex = {
"resindex", INT_VALUE, SMETH_REQTOP,
0, NULL,
NULL,
};
-/** \internal Selection method data for \p molindex selection keyword. */
+/** Selection method data for \p molindex selection keyword. */
gmx_ana_selmethod_t sm_molindex = {
"molindex", INT_VALUE, SMETH_REQTOP,
0, NULL,
NULL,
};
-/** \internal Selection method data for \p atomname selection keyword. */
+/** Selection method data for \p atomname selection keyword. */
gmx_ana_selmethod_t sm_atomname = {
"atomname", STR_VALUE, SMETH_REQTOP,
0, NULL,
{NULL, asize(help_atomname), help_atomname}
};
-/** \internal Selection method data for \p pdbatomname selection keyword. */
+/** Selection method data for \p pdbatomname selection keyword. */
gmx_ana_selmethod_t sm_pdbatomname = {
"pdbatomname", STR_VALUE, SMETH_REQTOP,
0, NULL,
{NULL, asize(help_atomname), help_atomname}
};
-/** \internal Selection method data for \p atomtype selection keyword. */
+/** Selection method data for \p atomtype selection keyword. */
gmx_ana_selmethod_t sm_atomtype = {
"atomtype", STR_VALUE, SMETH_REQTOP,
0, NULL,
NULL,
};
-/** \internal Selection method data for \p resname selection keyword. */
+/** Selection method data for \p resname selection keyword. */
gmx_ana_selmethod_t sm_resname = {
"resname", STR_VALUE, SMETH_REQTOP,
0, NULL,
NULL,
};
-/** \internal Selection method data for \p chain selection keyword. */
+/** Selection method data for \p chain selection keyword. */
gmx_ana_selmethod_t sm_insertcode = {
"insertcode", STR_VALUE, SMETH_REQTOP | SMETH_CHARVAL,
0, NULL,
NULL,
};
-/** \internal Selection method data for \p chain selection keyword. */
+/** Selection method data for \p chain selection keyword. */
gmx_ana_selmethod_t sm_chain = {
"chain", STR_VALUE, SMETH_REQTOP | SMETH_CHARVAL,
0, NULL,
NULL,
};
-/** \internal Selection method data for \p mass selection keyword. */
+/** Selection method data for \p mass selection keyword. */
gmx_ana_selmethod_t sm_mass = {
"mass", REAL_VALUE, SMETH_REQTOP,
0, NULL,
NULL,
};
-/** \internal Selection method data for \p charge selection keyword. */
+/** Selection method data for \p charge selection keyword. */
gmx_ana_selmethod_t sm_charge = {
"charge", REAL_VALUE, SMETH_REQTOP,
0, NULL,
NULL,
};
-/** \internal Selection method data for \p chain selection keyword. */
+/** Selection method data for \p chain selection keyword. */
gmx_ana_selmethod_t sm_altloc = {
"altloc", STR_VALUE, SMETH_REQTOP | SMETH_CHARVAL,
0, NULL,
NULL,
};
-/** \internal Selection method data for \p occupancy selection keyword. */
+/** Selection method data for \p occupancy selection keyword. */
gmx_ana_selmethod_t sm_occupancy = {
"occupancy", REAL_VALUE, SMETH_REQTOP,
0, NULL,
NULL,
};
-/** \internal Selection method data for \p betafactor selection keyword. */
+/** Selection method data for \p betafactor selection keyword. */
gmx_ana_selmethod_t sm_betafactor = {
"betafactor", REAL_VALUE, SMETH_REQTOP,
0, NULL,
NULL,
};
-/** \internal Selection method data for \p x selection keyword. */
+/** Selection method data for \p x selection keyword. */
gmx_ana_selmethod_t sm_x = {
"x", REAL_VALUE, SMETH_DYNAMIC,
0, NULL,
&evaluate_x,
};
-/** \internal Selection method data for \p y selection keyword. */
+/** Selection method data for \p y selection keyword. */
gmx_ana_selmethod_t sm_y = {
"y", REAL_VALUE, SMETH_DYNAMIC,
0, NULL,
&evaluate_y,
};
-/** \internal Selection method data for \p z selection keyword. */
+/** Selection method data for \p z selection keyword. */
gmx_ana_selmethod_t sm_z = {
"z", REAL_VALUE, SMETH_DYNAMIC,
0, NULL,