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

#include "../config.h"
#include <stdlib.h>
#include <stdio.h>
#include <pthread.h>
#include <math.h>
#include <float.h>
#include <string.h>
#include <limits.h>
#include "cycle.h"
#include "errs.h"
#include "fptype.h"
#include "lock.h"
#include "part.h"
#include "potential.h"
#include "potential_eval.h"
#include "cell.h"
#include "fifo.h"
#include "space.h"
#include "engine.h"
#include "bond.h"

Defines
#define	error(id)   ( bond_err = errs_register( id , bond_err_msg[-(id)] , __LINE__ , __FUNCTION__ , __FILE__ ) )
Functions
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.
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.
Variables
int	bond_err = bond_err_ok
unsigned int	bond_rcount = 0
char *	bond_err_msg [2]

---

Define Documentation

#define error

(

id

)

( bond_err = errs_register( id , bond_err_msg[-(id)] , __LINE__ , __FUNCTION__ , __FILE__ ) )

---

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)

---

Variable Documentation

int bond_err = bond_err_ok

The ID of the last error.

char* bond_err_msg[2]

Initial value:

 {
        "Nothing bad happened.",
    "An unexpected NULL pointer was encountered."
        }

unsigned int bond_rcount = 0