Functions to save force field information in the atomes project file format. More...

#include "global.h"
#include "project.h"
#include "dlp_field.h"

Include dependency graph for save_field.c:

Functions
int	save_field_atom (FILE *fp)
	save field atom data to file

int	save_field_shell (FILE *fp)
	save field core shell data to file

int	save_field_constraint (FILE *fp)
	save field constraint data to file

int	save_field_pmf (FILE *fp)
	save field mean force potential data to file

int	save_field_rigid (FILE *fp)
	save field rigid constraints data to file

int	save_field_tethered (FILE *fp, int fid)
	save field tethered data to file

int	save_field_prop (FILE *fp, int fid, int pid)
	save field property data to file

int	save_field_struct (FILE *fp, int fid)
	save field structural properties to file

int	save_field_molecule (FILE *fp, int fid)
	save field molecule data to file

int	save_field_body (FILE *fp, int fid)
	save field nth body data to file

int	save_field_external (FILE *fp, int fid)
	save field external data to file

int	save_dlp_field_data (FILE fp, project this_proj)
	save force field data to file

int	save_lmp_field_data (FILE fp, project this_proj)
	save LAMMPS force field data to file

Detailed Description

Functions to save force field information in the atomes project file format.

Author: Sébastien Le Roux sebas.nosp@m.tien.nosp@m..lero.nosp@m.ux@i.nosp@m.pcms..nosp@m.unis.nosp@m.tra.f.nosp@m.r

Definition in file save_field.c.

Function Documentation

◆ save_dlp_field_data()

int save_dlp_field_data	(	FILE *	fp,
		project *	this_proj )

save force field data to file

Parameters

fp	the file pointer
this_proj	the target project

Definition at line 411 of file save_field.c.

◆ save_field_atom()

int save_field_atom ( FILE * fp )

save field atom data to file

Parameters

fp	the file pointer

Definition at line 96 of file save_field.c.

◆ save_field_body()

int save_field_body	(	FILE *	fp,
		int	fid )

save field nth body data to file

Parameters

fp	the file pointer
fid	the field id

Definition at line 365 of file save_field.c.

◆ save_field_constraint()

int save_field_constraint ( FILE * fp )

save field constraint data to file

Parameters

fp	the file pointer

Definition at line 143 of file save_field.c.

◆ save_field_external()

int save_field_external	(	FILE *	fp,
		int	fid )

save field external data to file

Parameters

fp	the file pointer
fid	the field id

Definition at line 393 of file save_field.c.

◆ save_field_molecule()

int save_field_molecule	(	FILE *	fp,
		int	fid )

save field molecule data to file

Parameters

fp	the file pointer
fid	the field id

Definition at line 285 of file save_field.c.

◆ save_field_pmf()

int save_field_pmf ( FILE * fp )

save field mean force potential data to file

Parameters

fp	the file pointer

Definition at line 161 of file save_field.c.

◆ save_field_prop()

int save_field_prop	(	FILE *	fp,
		int	fid,
		int	pid )

save field property data to file

Parameters

fp	the file pointer
fid	the field id
pid	the property id

Definition at line 225 of file save_field.c.

◆ save_field_rigid()

int save_field_rigid ( FILE * fp )

save field rigid constraints data to file

Parameters

fp	the file pointer

Definition at line 186 of file save_field.c.

◆ save_field_shell()

int save_field_shell ( FILE * fp )

save field core shell data to file

Parameters

fp	the file pointer

Definition at line 122 of file save_field.c.

◆ save_field_struct()

int save_field_struct	(	FILE *	fp,
		int	fid )

save field structural properties to file

Parameters

fp	the file pointer
fid	the field id

Definition at line 247 of file save_field.c.

◆ save_field_tethered()

int save_field_tethered	(	FILE *	fp,
		int	fid )

save field tethered data to file

Parameters

fp	the file pointer
fid

Definition at line 204 of file save_field.c.

◆ save_lmp_field_data()

int save_lmp_field_data	(	FILE *	fp,
		project *	this_proj )

save LAMMPS force field data to file

Parameters

fp	the file pointer
this_proj	the target project

Definition at line 492 of file save_field.c.