/*
+ * 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 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * 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) 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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+ * 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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*/
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
+
+#include "gromacs/legacyheaders/qmmm.h"
+
+#include "config.h"
#include <math.h>
-#include "sysstuff.h"
-#include "typedefs.h"
-#include "macros.h"
-#include "smalloc.h"
-#include "physics.h"
-#include "macros.h"
-#include "vec.h"
-#include "force.h"
-#include "invblock.h"
-#include "confio.h"
-#include "names.h"
-#include "network.h"
-#include "pbc.h"
-#include "ns.h"
-#include "nrnb.h"
-#include "bondf.h"
-#include "mshift.h"
-#include "txtdump.h"
-#include "copyrite.h"
-#include "qmmm.h"
#include <stdio.h>
-#include <string.h>
-#include "gmx_fatal.h"
-#include "typedefs.h"
#include <stdlib.h>
-#include "mtop_util.h"
+#include <string.h>
+#include "gromacs/fileio/confio.h"
+#include "gromacs/legacyheaders/force.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/legacyheaders/names.h"
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/legacyheaders/nrnb.h"
+#include "gromacs/legacyheaders/ns.h"
+#include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/math/units.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/pbcutil/ishift.h"
+#include "gromacs/pbcutil/pbc.h"
+#include "gromacs/topology/mtop_util.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/smalloc.h"
/* declarations of the interfaces to the QM packages. The _SH indicate
* the QM interfaces can be used for Surface Hopping simulations
/* ORCA interface */
void
-init_orca(t_commrec *cr, t_QMrec *qm, t_MMrec *mm);
+init_orca(t_QMrec *qm);
real
-call_orca(t_commrec *cr, t_forcerec *fr, t_QMrec *qm,
+call_orca(t_forcerec *fr, t_QMrec *qm,
t_MMrec *mm, rvec f[], rvec fshift[]);
#endif
} /* QMlayer_comp */
-real call_QMroutine(t_commrec *cr, t_forcerec *fr, t_QMrec *qm,
- t_MMrec *mm, rvec f[], rvec fshift[])
+real call_QMroutine(t_commrec gmx_unused *cr, t_forcerec gmx_unused *fr, t_QMrec gmx_unused *qm,
+ t_MMrec gmx_unused *mm, rvec gmx_unused f[], rvec gmx_unused fshift[])
{
/* makes a call to the requested QM routine (qm->QMmethod)
* Note that f is actually the gradient, i.e. -f
#elif defined GMX_QMMM_GAUSSIAN
QMener = call_gaussian(cr, fr, qm, mm, f, fshift);
#elif defined GMX_QMMM_ORCA
- QMener = call_orca(cr, fr, qm, mm, f, fshift);
+ QMener = call_orca(fr, qm, mm, f, fshift);
#else
gmx_fatal(FARGS, "Ab-initio calculation only supported with Gamess, Gaussian or ORCA.");
#endif
return (QMener);
}
-void init_QMroutine(t_commrec *cr, t_QMrec *qm, t_MMrec *mm)
+void init_QMroutine(t_commrec gmx_unused *cr, t_QMrec gmx_unused *qm, t_MMrec gmx_unused *mm)
{
/* makes a call to the requested QM routine (qm->QMmethod)
*/
#elif defined GMX_QMMM_GAUSSIAN
init_gaussian(cr, qm, mm);
#elif defined GMX_QMMM_ORCA
- init_orca(cr, qm, mm);
+ init_orca(qm);
#else
gmx_fatal(FARGS, "Ab-initio calculation only supported with Gamess, Gaussian or ORCA.");
#endif
} /* mk_QMMMrec */
void init_QMMMrec(t_commrec *cr,
- matrix box,
gmx_mtop_t *mtop,
t_inputrec *ir,
t_forcerec *fr)
/* issue a fatal if the user wants to run with more than one node */
if (PAR(cr))
{
- gmx_fatal(FARGS, "QM/MM does not work in parallel, use a single node instead\n");
+ gmx_fatal(FARGS, "QM/MM does not work in parallel, use a single rank instead\n");
}
/* Make a local copy of the QMMMrec */
#elif defined GMX_QMMM_GAUSSIAN
init_gaussian(cr, qr->qm[0], qr->mm);
#elif defined GMX_QMMM_ORCA
- init_orca(cr, qr->qm[0], qr->mm);
+ init_orca(qr->qm[0]);
#else
gmx_fatal(FARGS, "Ab-initio calculation only supported with Gamess, Gaussian or ORCA.");
#endif
real calculate_QMMM(t_commrec *cr,
rvec x[], rvec f[],
- t_forcerec *fr,
- t_mdatoms *md)
+ t_forcerec *fr)
{
real
QMener = 0.0;
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff