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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" {
} /* fixes auto-indentation problems */
#endif
+struct t_graph;
+struct t_pbc;
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,
- rvec x[],rvec f_shortrange[],rvec f_longrange[],t_mdatoms *md,t_blocka *excl,
- gmx_grppairener_t *grppener,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 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);
+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
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff