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

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Data Structures
struct	bond
Defines
#define	bond_err_ok   0
#define	bond_err_null   -1
#define	bond_err_malloc   -2
Functions
int	bond_eval (struct bond *b, int N, struct engine *e, double *epot_out)
	Evaluate a list of bonded interactoins.
int	bond_evalf (struct bond *b, int N, struct engine *e, FPTYPE *f, double *epot_out)
	Evaluate a list of bonded interactoins.
int	bond_eval_div (struct bond *b, int N, int nr_threads, int cid_div, struct engine *e, double *epot_out)
	Evaluate a list of bonded interactoins.
Variables
int	bond_err

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Define Documentation

#define bond_err_malloc   -2

#define bond_err_null   -1

#define bond_err_ok   0

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Function Documentation

int bond_eval	(	struct bond *	b,
		int	N,
		struct engine *	e,
		double *	epot_out
	)

Evaluate a list of bonded interactoins.

Parameters:

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

Returns:

bond_err_ok or <0 on error (see bond_err)

int bond_eval_div	(	struct bond *	b,
		int	N,
		int	nr_threads,
		int	cid_div,
		struct engine *	e,
		double *	epot_out
	)

Evaluate a list of bonded interactoins.

Parameters:

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

Returns:

bond_err_ok or <0 on error (see bond_err)

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

int bond_evalf	(	struct bond *	b,
		int	N,
		struct engine *	e,
		FPTYPE *	f,
		double *	epot_out
	)

Evaluate a list of bonded interactoins.

Parameters:

b	Pointer to an array of bond.
N	Nr of bonds in b.
e	Pointer to the engine in which these bonds are evaluated.
f	An array of FPTYPE in which to aggregate the resulting forces.
epot_out	Pointer to a double in which to aggregate the potential energy.

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

Returns:

bond_err_ok or <0 on error (see bond_err)

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Variable Documentation

int bond_err

ID of the last error

The ID of the last error.