setup.h File Reference

Lower-level routines for setting up force data structures. More...

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Functions
int	force_setup_domain (Force *fobj, ForceDomain *fdom, const MD_Dvec pos[], const int32 sel[], int32 sel_len)
void	force_cleanup_domain (Force *)
int	force_setup_selection (Force *fobj, ForceSelect *fsel)
void	force_cleanup_selection (Force *)
int	force_setup_gridcells (Force *, double mincellsize, int32 shell)
void	force_cleanup_gridcells (Force *)
int	force_setup_pairlists (Force *, double outer_cutoff, const int32 sel[], int32 sel_len)
void	force_cleanup_pairlists (Force *)
int	force_setup_vdwparams (Force *)
void	force_cleanup_vdwparams (Force *)
int	force_setup_exclusions (Force *)
void	force_cleanup_exclusions (Force *)
int	force_setup_bres (Force *)
void	force_cleanup_bres (Force *)
int	force_safe_buckingham_params (double *A, double *B, double *Rswitch, double *uRswitch, double *Rtop, double *uRtop, double a, double b, double c)

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Detailed Description

Lower-level routines for setting up force data structures.

Author:

David J. Hardy

Date:

2006

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