-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
+/*
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*
- *
- * This source code is part of
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- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
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-
- * This program is free software; you can redistribute it and/or
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- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 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.
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+ * control is crucial - bugs must be traceable. We will be happy to
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*/
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include "typedefs.h"
-#include "smalloc.h"
-#include "vec.h"
-#include "nrjac.h"
-#include "network.h"
-#include "orires.h"
-#include "do_fit.h"
-#include "main.h"
-#include "copyrite.h"
-#include "pbc.h"
-#include "mtop_util.h"
+#include "gmxpre.h"
+
+#include "gromacs/legacyheaders/orires.h"
+
+#include "gromacs/legacyheaders/copyrite.h"
+#include "gromacs/legacyheaders/main.h"
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/linearalgebra/nrjac.h"
+#include "gromacs/math/do_fit.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/pbcutil/ishift.h"
+#include "gromacs/pbcutil/mshift.h"
+#include "gromacs/pbcutil/pbc.h"
+#include "gromacs/topology/mtop_util.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/smalloc.h"
void init_orires(FILE *fplog, const gmx_mtop_t *mtop,
rvec xref[],
const t_inputrec *ir,
- const gmx_multisim_t *ms, t_oriresdata *od,
+ const t_commrec *cr, t_oriresdata *od,
t_state *state)
{
- int i, j, d, ex, nmol, nr, *nr_ex;
+ int i, j, d, ex, nmol, *nr_ex;
double mtot;
rvec com;
gmx_mtop_ilistloop_t iloop;
t_ilist *il;
gmx_mtop_atomloop_all_t aloop;
t_atom *atom;
+ const gmx_multisim_t *ms;
+
+ od->nr = gmx_mtop_ftype_count(mtop, F_ORIRES);
+ if (0 == od->nr)
+ {
+ /* Not doing orientation restraints */
+ return;
+ }
+
+ if (DOMAINDECOMP(cr))
+ {
+ gmx_fatal(FARGS, "Orientation restraints do not work with more than one domain (ie. MPI rank).");
+ }
+ /* Orientation restraints */
+ if (!MASTER(cr))
+ {
+ /* Nothing to do */
+ return;
+ }
+ ms = cr->ms;
od->fc = ir->orires_fc;
od->nex = 0;
od->S = NULL;
-
od->M = NULL;
od->eig = NULL;
od->v = NULL;
- od->nr = gmx_mtop_ftype_count(mtop, F_ORIRES);
- if (od->nr == 0)
- {
- return;
- }
-
nr_ex = NULL;
iloop = gmx_mtop_ilistloop_init(mtop);
if (od->nr == 0)
{
/* This means that this is not the master node */
- gmx_fatal(FARGS, "Orientation restraints are only supported on the master node, use less processors");
+ gmx_fatal(FARGS, "Orientation restraints are only supported on the master rank, use fewer ranks");
}
bTAV = (od->edt != 0);
real orires(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
const rvec x[], rvec f[], rvec fshift[],
const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index)
+ real gmx_unused lambda, real gmx_unused *dvdlambda,
+ const t_mdatoms gmx_unused *md, t_fcdata *fcd,
+ int gmx_unused *global_atom_index)
{
atom_id ai, aj;
int fa, d, i, type, ex, power, ki = CENTRAL;
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff