atomes 1.1.15
atomes: an atomic scale modeling tool box
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save_field.c File Reference

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:

Go to the source code of this file.

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
fpthe file pointer
this_projthe 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
fpthe 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
fpthe file pointer
fidthe 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
fpthe 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
fpthe file pointer
fidthe 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
fpthe file pointer
fidthe 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
fpthe 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
fpthe file pointer
fidthe field id
pidthe 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
fpthe 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
fpthe 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
fpthe file pointer
fidthe 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
fpthe 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
fpthe file pointer
this_projthe target project

Definition at line 492 of file save_field.c.