/home/pedro/work/mdcore/src/dihedral.h File Reference

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Data Structures
struct	dihedral
Defines
#define	dihedral_err_ok   0
#define	dihedral_err_null   -1
#define	dihedral_err_malloc   -2
Functions
int	dihedral_eval (struct dihedral *d, int N, struct engine *e, double *epot_out)
	Evaluate a list of dihedraled interactions.
int	dihedral_evalf (struct dihedral *d, int N, struct engine *e, FPTYPE *f, double *epot_out)
	Evaluate a list of dihedraled interactions.
int	dihedral_eval_mod (struct dihedral *d, int N, int nr_threads, int cid_mod, struct engine *e, double *epot_out)
	Evaluate a list of dihedraled interactions.
int	dihedral_eval_div (struct dihedral *d, int N, int nr_threads, int cid_div, struct engine *e, double *epot_out)
	Evaluate a list of dihedraled interactions.
Variables
int	dihedral_err

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Define Documentation

#define dihedral_err_malloc   -2

#define dihedral_err_null   -1

#define dihedral_err_ok   0

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Function Documentation

int dihedral_eval	(	struct dihedral *	d,
		int	N,
		struct engine *	e,
		double *	epot_out
	)

Evaluate a list of dihedraled interactions.

Parameters:

b	Pointer to an array of dihedral.
N	Nr of dihedrals in b.
e	Pointer to the engine in which these dihedrals are evaluated.
epot_out	Pointer to a double in which to aggregate the potential energy.

Returns:

dihedral_err_ok or <0 on error (see dihedral_err)

int dihedral_eval_div	(	struct dihedral *	d,
		int	N,
		int	nr_threads,
		int	cid_div,
		struct engine *	e,
		double *	epot_out
	)

Evaluate a list of dihedraled interactions.

Parameters:

b	Pointer to an array of dihedral.
N	Nr of dihedrals in b.
nr_threads	Number of computational threads.
cid_div	cell id modulus.
e	Pointer to the engine in which these dihedrals are evaluated.
epot_out	Pointer to a double in which to aggregate the potential energy.

Returns:

dihedral_err_ok or <0 on error (see dihedral_err)

Computes only the interactions on particles inside cells c where c->id % nr_threads == cid_div.

int dihedral_eval_mod	(	struct dihedral *	d,
		int	N,
		int	nr_threads,
		int	cid_mod,
		struct engine *	e,
		double *	epot_out
	)

Evaluate a list of dihedraled interactions.

Parameters:

b	Pointer to an array of dihedral.
N	Nr of dihedrals in b.
nr_threads	Number of computational threads.
cid_mod	cell id modulus.
e	Pointer to the engine in which these dihedrals are evaluated.
epot_out	Pointer to a double in which to aggregate the potential energy.

Returns:

dihedral_err_ok or <0 on error (see dihedral_err)

Computes only the interactions on particles inside cells c where c->id % nr_threads == cid_mod.

int dihedral_evalf	(	struct dihedral *	d,
		int	N,
		struct engine *	e,
		FPTYPE *	f,
		double *	epot_out
	)

Evaluate a list of dihedraled interactions.

Parameters:

b	Pointer to an array of dihedral.
N	Nr of dihedrals in b.
e	Pointer to the engine in which these dihedrals are evaluated.
epot_out	Pointer to a double in which to aggregate the potential energy.

This function differs from dihedral_eval in that the forces are added to the array f instead of directly in the particle data.

Returns:

dihedral_err_ok or <0 on error (see dihedral_err)

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Variable Documentation

int dihedral_err

ID of the last error

The ID of the last error.