/*
+ * This file is part of the GROMACS molecular simulation package.
*
- * This source code is part of
- *
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- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
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* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
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-
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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
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+ * 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
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*/
#ifndef _nonbonded_h
#define _nonbonded_h
-#include "typedefs.h"
-#include "pbc.h"
-#include "network.h"
-#include "tgroup.h"
-#include "genborn.h"
+#include "gromacs/legacyheaders/typedefs.h"
#ifdef __cplusplus
extern "C" {
} /* fixes auto-indentation problems */
#endif
-
-
void
-gmx_nonbonded_setup(FILE * fplog,
- t_forcerec * fr,
+gmx_nonbonded_setup(t_forcerec * fr,
gmx_bool bGenericKernelOnly);
void
gmx_nonbonded_set_kernel_pointers(FILE * fplog,
- t_nblist * nl);
+ t_nblist * nl,
+ gmx_bool bElecAndVdwSwitchDiffers);
#define GMX_NONBONDED_DO_LR (1<<0)
#define GMX_NONBONDED_DO_FORCE (1<<1)
-#define GMX_NONBONDED_DO_FOREIGNLAMBDA (1<<2)
-#define GMX_NONBONDED_DO_POTENTIAL (1<<3)
-#define GMX_NONBONDED_DO_SR (1<<4)
+#define GMX_NONBONDED_DO_SHIFTFORCE (1<<2)
+#define GMX_NONBONDED_DO_FOREIGNLAMBDA (1<<3)
+#define GMX_NONBONDED_DO_POTENTIAL (1<<4)
+#define GMX_NONBONDED_DO_SR (1<<5)
void
-do_nonbonded(t_commrec *cr, t_forcerec *fr,
+do_nonbonded(t_forcerec *fr,
rvec x[], rvec f_shortrange[], rvec f_longrange[], t_mdatoms *md, t_blocka *excl,
- gmx_grppairener_t *grppener, rvec box_size,
+ gmx_grppairener_t *grppener,
t_nrnb *nrnb, real *lambda, real dvdlambda[],
int nls, int eNL, int flags);
-/* Calculate VdW/charge listed pair interactions (usually 1-4 interactions).
- * global_atom_index is only passed for printing error messages.
- */
-real
-do_nonbonded_listed(int ftype, int nbonds, const t_iatom iatoms[], const t_iparams iparams[],
- const rvec x[], rvec f[], rvec fshift[], const t_pbc *pbc, const t_graph *g,
- real *lambda, real *dvdl, const t_mdatoms *md, const t_forcerec *fr,
- gmx_grppairener_t *grppener, int *global_atom_index);
-
#ifdef __cplusplus
}
#endif
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff