/home/pedro/work/mdcore/src/dihedral.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 "dihedral.h"

Defines
#define	error(id)   ( dihedral_err = errs_register( id , dihedral_err_msg[-(id)] , __LINE__ , __FUNCTION__ , __FILE__ ) )
Functions
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.
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 (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.
Variables
int	dihedral_err = dihedral_err_ok
unsigned int	dihedral_rcount = 0
char *	dihedral_err_msg [2]

---

Define Documentation

#define error

(

id

)

( dihedral_err = errs_register( id , dihedral_err_msg[-(id)] , __LINE__ , __FUNCTION__ , __FILE__ ) )

---

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)

---

Variable Documentation

int dihedral_err = dihedral_err_ok

The ID of the last error.

char* dihedral_err_msg[2]

Initial value:

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

unsigned int dihedral_rcount = 0