/*
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+ * 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 _nonbonded_h
#define _nonbonded_h
-#include "typedefs.h"
-#include "pbc.h"
-#include "network.h"
-#include "tgroup.h"
-#include "genborn.h"
+#include "gromacs/legacyheaders/genborn.h"
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/legacyheaders/tgroup.h"
+#include "gromacs/legacyheaders/typedefs.h"
#ifdef __cplusplus
extern "C" {
#endif
+#if 0
+} /* fixes auto-indentation problems */
+#endif
+
+struct t_graph;
+struct t_pbc;
+
+
+void
+gmx_nonbonded_setup(t_forcerec * fr,
+ gmx_bool bGenericKernelOnly);
+
+
+
+
+
+void
+gmx_nonbonded_set_kernel_pointers(FILE * fplog,
+ t_nblist * nl,
+ gmx_bool bElecAndVdwSwitchDiffers);
+
-void gmx_setup_kernels(FILE *fplog,gmx_bool bGenericKernelOnly);
-void gmx_setup_adress_kernels(FILE *fplog,gmx_bool bGenericKernelOnly);
-#define GMX_DONB_LR (1<<0)
-#define GMX_DONB_FORCES (1<<1)
-#define GMX_DONB_FOREIGNLAMBDA (1<<2)
+#define GMX_NONBONDED_DO_LR (1<<0)
+#define GMX_NONBONDED_DO_FORCE (1<<1)
+#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,
- rvec x[],rvec f[],t_mdatoms *md,t_blocka *excl,
- real egnb[],real egcoul[],real egb[],rvec box_size,
- t_nrnb *nrnb,real lambda,real *dvdlambda,
- int nls,int eNL,int flags);
+do_nonbonded(t_forcerec *fr,
+ rvec x[], rvec f_shortrange[], rvec f_longrange[], t_mdatoms *md, t_blocka *excl,
+ gmx_grppairener_t *grppener,
+ t_nrnb *nrnb, real *lambda, real dvdlambda[],
+ int nls, int eNL, int flags);
-/* Calculate VdW/charge pair interactions (usually 1-4 interactions).
+/* Calculate VdW/charge listed pair interactions (usually 1-4 interactions).
* global_atom_index is only passed for printing error messages.
*/
real
-do_listed_vdw_q(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 *dvdlambda,
- const t_mdatoms *md,
- const t_forcerec *fr,gmx_grppairener_t *grppener,
- int *global_atom_index);
+do_nonbonded_listed(int ftype, int nbonds, const t_iatom iatoms[], const t_iparams iparams[],
+ const rvec x[], rvec f[], rvec fshift[],
+ const struct t_pbc *pbc, const struct 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
}