mdcore  0.1.5
Data Structures | Defines | Functions | Variables
/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

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

Function Documentation

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

Evaluate (SHAKE) a list of rigid constraints.

Parameters:
rsPointer to an array of rigid.
NNr of rigids in r.
ePointer to the engine in which these rigids are evaluated.
epot_outPointer to a double in which to aggregate the potential energy.
Returns:
rigid_err_ok or <0 on error (see rigid_err)

Variable Documentation

int rigid_err

ID of the last error

The ID of the last error.

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