*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015, 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.
#include "gromacs/legacyheaders/qmmm.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/utility/fatalerror.h"
void
-F77_FUNC(inigms, IMIGMS) (void);
+ F77_FUNC(inigms, IMIGMS) (void);
void
-F77_FUNC(endgms, ENDGMS) (void);
+ F77_FUNC(endgms, ENDGMS) (void);
void
-F77_FUNC(grads, GRADS) (int *nrqmat, real *qmcrd, int *nrmmat, real *mmchrg,
- real *mmcrd, real *qmgrad, real *mmgrad, real *energy);
+ F77_FUNC(grads, GRADS) (int *nrqmat, real *qmcrd, int *nrmmat, real *mmchrg,
+ real *mmcrd, real *qmgrad, real *mmgrad, real *energy);
* dynamics simulations. 7-6-2002 (London)
*/
int
- i, j, rank;
+ i, j;
FILE
*out;
char
}
}
-real call_gamess(t_commrec *cr, t_forcerec *fr, t_QMrec *qm, t_MMrec *mm,
+real call_gamess(t_forcerec *fr, t_QMrec *qm, t_MMrec *mm,
rvec f[], rvec fshift[])
{
/* do the actual QMMM calculation using GAMESS-UK. In this
* gradient routines linked directly
*/
int
- i, j, rank;
+ i, j;
real
QMener = 0.0, *qmgrad, *mmgrad, *mmcrd, *qmcrd, energy;
t_QMMMrec