atomes 1.1.14
atomes: an atomic scale modeling tool box
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Functions to add / remove molecule(s) to / from the force field. More...
Go to the source code of this file.
Functions | |
ColRGBA | init_color (int id, int numid) |
initialize color based id number over total number of elements | |
void | field_unselect_all () |
unselect all atoms | |
gchar * | set_field_atom_name (field_atom *ato, field_molecule *mol) |
get name string for field atom | |
void | find_atom_id_in_field_molecule (field_molecule *fmol) |
void | viz_fragment (field_molecule *fmol, int id, int viz) |
show / hide fragment | |
void | check_to_visualize_properties (int id) |
check if it is requried to update rendering | |
gchar * | remove_text (int i, int j, gchar *str) |
get removal information text | |
void | clean_up_molecules_info (gboolean usel) |
prepare molecule related widgets in the assistant | |
void | set_sensitive_mol (GtkTreeViewColumn *col, GtkCellRenderer *renderer, GtkTreeModel *mod, GtkTreeIter *iter, gpointer data) |
set renderer sensitivity in the force field molecule selection tree store | |
G_MODULE_EXPORT void | select_mol (GtkCellRendererToggle *cell_renderer, gchar *string_path, gpointer data) |
on select field molecule toggle callback | |
void | clear_field_atoms (field_molecule *fmol, field_atom *at, int mols, int *mol) |
clean the field atom from a list of atom(s) | |
void | molecule_set_color (GtkTreeViewColumn *col, GtkCellRenderer *renderer, GtkTreeModel *mod, GtkTreeIter *iter, gpointer data) |
set renderer color in the force field molecule selection tree store | |
G_MODULE_EXPORT void | run_add_molecule_to_field (GtkDialog *dialog, gint response_id, gpointer data) |
add molecule to force field - running the dialog | |
G_MODULE_EXPORT void | add_molecule_to_field (GSimpleAction *action, GVariant *parameter, gpointer data) |
add molecule to force field - creating the dialog | |
void | merge_all_atoms_to_mol (field_molecule *new_mol, int mstart) |
merge all field atoms to another field molecule | |
void | prepare_atoms_to_merge (field_atom *at, field_molecule *new_mol, field_molecule *old_mol) |
update the data for the newly 'merged' field atom | |
field_atom * | new_atom_to_merge (int id, field_molecule *fmol) |
merge field atoms from a field molecule | |
G_MODULE_EXPORT void | run_remove_molecule_from_field (GtkDialog *rmol, gint response_id, gpointer data) |
remove molecule from force field - running the dialog | |
G_MODULE_EXPORT void | remove_molecule_from_field (GSimpleAction *action, GVariant *parameter, gpointer data) |
remove molecule from force field - creating the dialog | |
Variables | |
int | active_col |
int | a_mol |
int | b_mol |
int * | new_mol |
field_molecule * | to_remove |
GtkWidget * | remove_label |
GtkCellRenderer * | remove_renderer [5] |
GtkTreeViewColumn * | remove_col [5] |
gboolean | removing = FALSE |
int | old_viz_mol |
dint ** | atomd_id_save |
Functions to add / remove molecule(s) to / from the force field.
Definition in file dlp_mol.c.
G_MODULE_EXPORT void add_molecule_to_field | ( | GSimpleAction * | action, |
GVariant * | parameter, | ||
gpointer | data ) |
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extern |
void clean_up_molecules_info | ( | gboolean | usel | ) |
void clear_field_atoms | ( | field_molecule * | fmol, |
field_atom * | at, | ||
int | mols, | ||
int * | mol ) |
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extern |
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extern |
initialize color based id number over total number of elements
id | the id number |
numid | the total number of elements |
Definition at line 81 of file initcoord.c.
void merge_all_atoms_to_mol | ( | field_molecule * | new_mol, |
int | mstart ) |
void molecule_set_color | ( | GtkTreeViewColumn * | col, |
GtkCellRenderer * | renderer, | ||
GtkTreeModel * | mod, | ||
GtkTreeIter * | iter, | ||
gpointer | data ) |
field_atom * new_atom_to_merge | ( | int | id, |
field_molecule * | fmol ) |
void prepare_atoms_to_merge | ( | field_atom * | at, |
field_molecule * | new_mol, | ||
field_molecule * | old_mol ) |
G_MODULE_EXPORT void remove_molecule_from_field | ( | GSimpleAction * | action, |
GVariant * | parameter, | ||
gpointer | data ) |
gchar * remove_text | ( | int | i, |
int | j, | ||
gchar * | str ) |
G_MODULE_EXPORT void run_add_molecule_to_field | ( | GtkDialog * | dialog, |
gint | response_id, | ||
gpointer | data ) |
G_MODULE_EXPORT void run_remove_molecule_from_field | ( | GtkDialog * | rmol, |
gint | response_id, | ||
gpointer | data ) |
G_MODULE_EXPORT void select_mol | ( | GtkCellRendererToggle * | cell_renderer, |
gchar * | string_path, | ||
gpointer | data ) |
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extern |
get name string for field atom
ato | the target field atom |
mol | the target field molecule |
Definition at line 247 of file dlp_init.c.
void set_sensitive_mol | ( | GtkTreeViewColumn * | col, |
GtkCellRenderer * | renderer, | ||
GtkTreeModel * | mod, | ||
GtkTreeIter * | iter, | ||
gpointer | data ) |
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extern |
field_molecule* to_remove |