/*
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- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
+ * This file is part of the GROMACS molecular simulation package.
+ *
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+ * Copyright (c) 2013,2014, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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*/
#ifndef _QMMM_h
#define _QMMM_h
-#include "typedefs.h"
-#include "pbc.h"
-#include "network.h"
-#include "tgroup.h"
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/legacyheaders/tgroup.h"
+#include "gromacs/legacyheaders/typedefs.h"
#ifdef __cplusplus
extern "C" {
t_QMMMrec *mk_QMMMrec(void);
/* allocates memory for QMMMrec */
-void init_QMMMrec(t_commrec *cr,
- matrix box,
- gmx_mtop_t *mtop,
- t_inputrec *ir,
- t_forcerec *fr);
+void init_QMMMrec(t_commrec *cr,
+ gmx_mtop_t *mtop,
+ t_inputrec *ir,
+ t_forcerec *fr);
/* init_QMMMrec initializes the QMMM record. From
* topology->atoms.atomname and topology->atoms.atomtype the atom
* names and types are read; from inputrec->QMcharge
* resp. inputrec->QMmult the nelecs and multiplicity are determined
- * and md->cQMMM gives numbers of the MM and QM atoms
+ * and md->cQMMM gives numbers of the MM and QM atoms
*/
-void update_QMMMrec(t_commrec *cr,
- t_forcerec *fr,
- rvec x[],
- t_mdatoms *md,
- matrix box,
- gmx_localtop_t *top);
+void update_QMMMrec(t_commrec *cr,
+ t_forcerec *fr,
+ rvec x[],
+ t_mdatoms *md,
+ matrix box,
+ gmx_localtop_t *top);
/* update_QMMMrec fills the MM stuff in QMMMrec. The MM atoms are
* taken froom the neighbourlists of the QM atoms. In a QMMM run this
* routine should be called at every step, since it updates the MM
- * elements of the t_QMMMrec struct.
+ * elements of the t_QMMMrec struct.
*/
real calculate_QMMM(t_commrec *cr,
- rvec x[], rvec f[],
- t_forcerec *fr,
- t_mdatoms *md);
+ rvec x[], rvec f[],
+ t_forcerec *fr);
/* QMMM computes the QM forces. This routine makes either function
* calls to gmx QM routines (derived from MOPAC7 (semi-emp.) and MPQC
}
#endif
-#endif /* _QMMM_h */
-
+#endif /* _QMMM_h */