rwmd.cpp File Reference

Library routines to read and write molecular dynamics parameters in STAR format. More...

#include "rwmd.h"
#include "rwstar.h"
#include "mol_tags.h"
#include "linked_list.h"
#include "utilities.h"

Functions
Bmd *	md_init ()
	Initializes a molecular dynamics structure. More...
Bmd *	md_init_with_types ()
	Initializes a molecular dynamics structure. More...
Bmd *	read_md_parameters (Bstring &filename)
	Reading molecular dynamics parameters from STAR files. More...
int	write_md_parameters (Bstring &filename, Bmd *md)
	Writing molecular dynamics parameters to a STAR file. More...
Bbondtype *	bond_type_add (Bbondtype **bond, char *symbol1, char *symbol2, float covlength, float vdwdist)
int	md_kill (Bmd *md)
	Deallocates a molecular dynamics structure. More...

Variables
int	verbose

Detailed Description

Library routines to read and write molecular dynamics parameters in STAR format.

Author

Bernard Heymann

Date

Created: 20030919

Modified: 20080924

Function Documentation

bond_type_add()

Bbondtype * bond_type_add	(	Bbondtype **	bond,
		char *	symbol1,
		char *	symbol2,
		float	covlength,
		float	vdwdist
	)

md_init()

Bmd * md_init

(

)

Initializes a molecular dynamics structure.

Returns

Bmd* molecular dynamics structure.

The coefficients for the Lennard-Jones Van der Waals interaction are
defined as:
    VdWcoeff1 = 1/12
    VdWcoeff2 = 1/6

md_init_with_types()

Bmd * md_init_with_types

(

)

Initializes a molecular dynamics structure.

Returns

Bmd* molecular dynamics structure.

The coefficients for the Lennard-Jones Van der Waals interaction are
defined as:
    VdWcoeff1 = 1/12
    VdWcoeff2 = 1/6

md_kill()

int md_kill

(

Bmd *

md

)

Deallocates a molecular dynamics structure.

Parameters

*md	molecular dynamics structure.

Returns

int 0.

All linked lists within the structure is also deallocated.

read_md_parameters()

Bmd * read_md_parameters

(

Bstring &

filename

)

Reading molecular dynamics parameters from STAR files.

Parameters

&filename

file name (or comma-delimited list).

Returns

Bmd* molecular dynamics structure.

write_md_parameters()

int write_md_parameters	(	Bstring &	filename,
		Bmd *	md
	)

Writing molecular dynamics parameters to a STAR file.

Parameters

&filename	file name (or comma-delimited list).
*md	molecular dynamics parameters structure.

Returns

int error code (<0 means failure).

Variable Documentation

verbose

int verbose

extern