atomes 1.1.14
atomes: an atomic scale modeling tool box
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Functions to print the LAMMPS input file(s) More...
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 |
Functions to print the LAMMPS input file(s)
Definition in file la_print.c.
enum lammps_atom_types |
Definition at line 55 of file la_print.c.
gboolean are_different_field_atoms | ( | field_atom * | at, |
field_atom * | bt ) |
check if two field atoms are different
at | 1st field atom |
bt | 2nd field atom |
Definition at line 402 of file la_print.c.
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extern |
are the 2 field property identicals ?
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.
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extern |
get field body potential element name
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.
int get_different_atoms | ( | ) |
create the list of all different field atoms
Definition at line 416 of file la_print.c.
int get_mol_id_from_model_id | ( | int | at | ) |
get field molecule id using atom id
at | the atom id |
Definition at line 97 of file la_print.c.
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extern |
find the number of structural element(s) to print
fmol | the target field molecule |
sid | the type of structural element |
Definition at line 1026 of file dlp_print.c.
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extern |
Get the number of field shell interactions.
Definition at line 2002 of file dlp_edit.c.
field_atom * get_print_atom | ( | int | aid | ) |
int get_type_struct_to_print | ( | field_molecule * | tfmol, |
int | sid ) |
build the list of 'sid' type structural property(ies) to print
tfmol | the field molecule |
sid | the type of structural |
Definition at line 349 of file la_print.c.
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extern |
is atom at in bond bd
at | the target atom id |
bd | the bond atoms id |
Definition at line 892 of file dlp_init.c.
int is_this_new_prop | ( | int | sid, |
field_prop * | init, | ||
field_prop * | to_check ) |
check if field property exists, if not add it
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.
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extern |
merge the field atom to remove with already other field atom
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.
int print_lammps_angle | ( | int | aid, |
int | ai, | ||
GtkTextBuffer * | buf, | ||
field_struct * | an ) |
print LAMMPS angle
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.
void print_lammps_atom_file | ( | GtkTextBuffer * | buf | ) |
print LAMMPS atom file
buf | the GtkTextBuffer to print into |
Definition at line 619 of file la_print.c.
void print_lammps_atoms | ( | GtkTextBuffer * | buf | ) |
print LAMMPS atoms
buf | the GtkTextBuffer to print into |
Definition at line 511 of file la_print.c.
int print_lammps_bond | ( | int | bid, |
int | bi, | ||
GtkTextBuffer * | buf, | ||
field_struct * | bd ) |
print LAMMPS bond
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.
int print_lammps_dihedral | ( | int | did, |
int | di, | ||
GtkTextBuffer * | buf, | ||
field_struct * | dh ) |
print LAMMPS dihedral
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.
void print_lammps_mass | ( | GtkTextBuffer * | buf | ) |
pritn LAMMPS atomic masses
buf | the GtkTextBuffer to print into |
Definition at line 468 of file la_print.c.
field_atom* all_at |
Definition at line 392 of file la_print.c.
field_prop* print_prop[8] |
Definition at line 118 of file la_print.c.
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extern |
Definition at line 82 of file edit_menu.c.