la_print.c File Reference

Functions to print the LAMMPS input file(s) More...

#include "dlp_field.h"
#include "interface.h"

Include dependency graph for la_print.c:

Go to the source code of this file.

Enumerations
enum	lammps_atom_types {   l_angle = 0 , l_atomic = 1 , l_body = 2 , l_bond = 3 ,   l_charge = 4 , l_dipole = 5 , l_dpd = 6 , l_edpd = 7 ,   l_electron = 8 , l_ellipsoid = 9 , l_full = 10 , l_line = 11 ,   l_mdpd = 12 , l_molecular = 13 , l_peri = 14 , l_smd = 15 ,   l_sph = 16 , l_sphere = 17 , l_spin = 18 , l_tdpd = 19 ,   l_template = 20 , l_tri = 21 , l_wavepacket = 22 , l_hybrid = 23 }

Functions
gboolean	in_bond (int at, int bd[2])
	is atom at in bond bd
int	get_num_vdw_max ()
	Get the number of field shell interactions.
gchar *	get_body_element_name (field_nth_body *body, int aid, int nbd)
	get field body potential element name
int	get_num_struct_to_print (field_molecule *fmol, int sid)
	find the number of structural element(s) to print
gboolean	are_identical_prop (int ti, int ai, field_prop *pro_a, field_prop *pro_b)
	are the 2 field property identicals ?
void	merging_atoms (field_atom *to_merge, field_atom *to_remove, gboolean upda)
	merge the field atom to remove with already other field atom
int	get_mol_id_from_model_id (int at)
	get field molecule id using atom id
int	print_lammps_dihedral (int did, int di, GtkTextBuffer *buf, field_struct *dh)
	print LAMMPS dihedral
int	print_lammps_angle (int aid, int ai, GtkTextBuffer *buf, field_struct *an)
	print LAMMPS angle
int	print_lammps_bond (int bid, int bi, GtkTextBuffer *buf, field_struct *bd)
	print LAMMPS bond
int	is_this_new_prop (int sid, field_prop *init, field_prop *to_check)
	check if field property exists, if not add it
int	get_type_struct_to_print (field_molecule *tfmol, int sid)
	build the list of 'sid' type structural property(ies) to print
gboolean	are_different_field_atoms (field_atom *at, field_atom *bt)
	check if two field atoms are different
int	get_different_atoms ()
	create the list of all different field atoms
void	print_lammps_mass (GtkTextBuffer *buf)
	pritn LAMMPS atomic masses
field_atom *	get_print_atom (int aid)
	get LAMMPS field atom
void	print_lammps_atoms (GtkTextBuffer *buf)
	print LAMMPS atoms
void	print_lammps_atom_file (GtkTextBuffer *buf)
	print LAMMPS atom file

Variables
char *	vect_comp [3]
field_prop *	print_prop [8]
field_atom *	all_at

Detailed Description

Functions to print the LAMMPS input file(s)

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 la_print.c.

Enumeration Type Documentation

lammps_atom_types

enum lammps_atom_types

Enumerator
l_angle	atom-ID molecule-ID atom-type x y z
l_atomic	atom-ID atom-type x y z
l_body	atom-ID atom-type bodyflag mass x y z
l_bond	atom-ID molecule-ID atom-type x y z
l_charge	atom-type q x y z
l_dipole	atom-ID atom-type q x y z mux muy muz
l_dpd	atom-ID atom-type theta x y z
l_edpd	atom-ID atom-type edpd_temp edpd_cv x y z
l_electron	atom-ID atom-type q spin eradius x y z
l_ellipsoid	atom-ID atom-type ellipsoidflag density x y z
l_full	atom-ID molecule-ID atom-type q x y z
l_line	atom-ID molecule-ID atom-type lineflag density x y z
l_mdpd	atom-ID atom-type rho x y z
l_molecular	atom-ID molecule-ID atom-type x y z
l_peri	atom-ID atom-type volume density x y z
l_smd	atom-ID atom-type molecule volume mass kernel-radius contact-radius x0 y0 z0 x y z
l_sph	atom-ID atom-type rho esph cv x y z
l_sphere	atom-ID atom-type diameter density x y z
l_spin	atom-ID atom-type x y z spx spy spz sp
l_tdpd	atom-ID atom-type x y z cc1 cc2 … ccNspecies
l_template	atom-ID atom-type molecule-ID template-index template-atom x y z
l_tri	atom-ID molecule-ID atom-type triangleflag density x y z
l_wavepacket	atom-ID atom-type charge spin eradius etag cs_re cs_im x y z
l_hybrid	atom-ID atom-type x y z sub-style1 sub-style2 …

Definition at line 55 of file la_print.c.

Function Documentation

are_different_field_atoms()

gboolean are_different_field_atoms	(	field_atom *	at,
		field_atom *	bt )

check if two field atoms are different

Parameters

at	1st field atom
bt	2nd field atom

Definition at line 402 of file la_print.c.

are_identical_prop()

gboolean are_identical_prop ( int ti, int ai, field_prop * pro_a, field_prop * pro_b )

extern

are the 2 field property identicals ?

Parameters

ti	the type of field property
ai	the number of field atoms for this field property
pro_a	1st field property
pro_b	2nd field property

Definition at line 135 of file dlp_edit.c.

get_body_element_name()

gchar * get_body_element_name ( field_nth_body * body, int aid, int nbd )

extern

get field body potential element name

Parameters

body	the field body potential
aid	the atom id, if any
nbd	the body potential id

Definition at line 1934 of file dlp_edit.c.

get_different_atoms()

int get_different_atoms

(

)

create the list of all different field atoms

Definition at line 416 of file la_print.c.

get_mol_id_from_model_id()

int get_mol_id_from_model_id

(

int

at

)

get field molecule id using atom id

Parameters

at	the atom id

Definition at line 97 of file la_print.c.

get_num_struct_to_print()

int get_num_struct_to_print ( field_molecule * fmol, int sid )

extern

find the number of structural element(s) to print

Parameters

fmol	the target field molecule
sid	the type of structural element

Definition at line 1026 of file dlp_print.c.

get_num_vdw_max()

int get_num_vdw_max ( )

extern

Get the number of field shell interactions.

Definition at line 2002 of file dlp_edit.c.

get_print_atom()

field_atom * get_print_atom

(

int

aid

)

get LAMMPS field atom

Parameters

aid	the atom id to find

Definition at line 489 of file la_print.c.

get_type_struct_to_print()

int get_type_struct_to_print	(	field_molecule *	tfmol,
		int	sid )

build the list of 'sid' type structural property(ies) to print

Parameters

tfmol	the field molecule
sid	the type of structural

Definition at line 349 of file la_print.c.

in_bond()

gboolean in_bond ( int at, int bd[2] )

extern

is atom at in bond bd

Parameters

at	the target atom id
bd	the bond atoms id

Definition at line 892 of file dlp_init.c.

is_this_new_prop()

int is_this_new_prop	(	int	sid,
		field_prop *	init,
		field_prop *	to_check )

check if field property exists, if not add it

Parameters

sid	the type of structural property
init	the initial field property pointer
to_check	the field property to check

Definition at line 313 of file la_print.c.

merging_atoms()

void merging_atoms ( field_atom * to_merge, field_atom * to_remove, gboolean upda )

extern

merge the field atom to remove with already other field atom

Parameters

to_merge	the field atom to merge the atom to remove with
to_remove	the field atom to remove
upda	update field atom(s) data lists

Definition at line 577 of file dlp_atom.c.

print_lammps_angle()

int print_lammps_angle	(	int	aid,
		int	ai,
		GtkTextBuffer *	buf,
		field_struct *	an )

print LAMMPS angle

Parameters

aid	the angle id to print
ai	the type of structural property = 1
buf	the GtkTextBuffer to print into
an	the structural property to print

Definition at line 199 of file la_print.c.

print_lammps_atom_file()

void print_lammps_atom_file

(

GtkTextBuffer *

buf

)

print LAMMPS atom file

Parameters

buf	the GtkTextBuffer to print into

Definition at line 619 of file la_print.c.

print_lammps_atoms()

void print_lammps_atoms

(

GtkTextBuffer *

buf

)

print LAMMPS atoms

Parameters

buf	the GtkTextBuffer to print into

Definition at line 511 of file la_print.c.

print_lammps_bond()

int print_lammps_bond	(	int	bid,
		int	bi,
		GtkTextBuffer *	buf,
		field_struct *	bd )

print LAMMPS bond

Parameters

bid	the bond id to print
bi	the type of structural property = 0
buf	the GtkTextBuffer to print into
bd	the structural property to print

Definition at line 261 of file la_print.c.

print_lammps_dihedral()

int print_lammps_dihedral	(	int	did,
		int	di,
		GtkTextBuffer *	buf,
		field_struct *	dh )

print LAMMPS dihedral

Parameters

did	the dihedral id to print
di	the type of structural property = 2
buf	the GtkTextBuffer to print into
dh	the structural property to print

Definition at line 130 of file la_print.c.

print_lammps_mass()

void print_lammps_mass

(

GtkTextBuffer *

buf

)

pritn LAMMPS atomic masses

Parameters

buf	the GtkTextBuffer to print into

Definition at line 468 of file la_print.c.

Variable Documentation

all_at

field_atom* all_at

Definition at line 392 of file la_print.c.

print_prop

field_prop* print_prop[8]

Definition at line 118 of file la_print.c.

vect_comp

char* vect_comp[3]

extern

Definition at line 82 of file edit_menu.c.