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

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Data Structures
struct	rigid
Defines
#define	rigid_err_ok   0
#define	rigid_err_null   -1
#define	rigid_err_malloc   -2
#define	rigid_maxparts   10
#define	rigid_maxconstr   (3*rigid_maxparts)
#define	rigid_maxiter   50
Functions
int	rigid_eval_shake (struct rigid *r, int N, struct engine *e)
	Evaluate (SHAKE) a list of rigid constraints.
Variables
int	rigid_err

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Define Documentation

#define rigid_err_malloc   -2

#define rigid_err_null   -1

#define rigid_err_ok   0

#define rigid_maxconstr   (3*rigid_maxparts)

#define rigid_maxiter   50

#define rigid_maxparts   10

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Function Documentation

int rigid_eval_shake	(	struct rigid *	rs,
		int	N,
		struct engine *	e
	)

Evaluate (SHAKE) a list of rigid constraints.

Parameters:

rs	Pointer to an array of rigid.
N	Nr of rigids in r.
e	Pointer to the engine in which these rigids are evaluated.
epot_out	Pointer to a double in which to aggregate the potential energy.

Returns:

rigid_err_ok or <0 on error (see rigid_err)

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Variable Documentation

int rigid_err

ID of the last error

The ID of the last error.