atomes 1.1.14
atomes: an atomic scale modeling tool box
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Functions to handle dummy atom(s) for the CPMD input file. More...
Go to the source code of this file.
Functions | |
void | create_selection_combo (int id, int num, int type, GCallback handler) |
create thermostat selection combo box | |
void | print_the_section (int s, int p, GtkTextBuffer *buffer) |
print CPMD input section | |
void | create_selection_button (GtkWidget *box, int num, int id, gpointer data) |
create thermostat atom(s) selection button | |
G_MODULE_EXPORT void | changed_opt_box (GtkComboBox *box, gpointer data) |
change CPMD QM option | |
ColRGBA | init_color (int id, int numid) |
initialize color based id number over total number of elements | |
dummy_atom * | get_active_dummy (int id) |
get dummy atom by id | |
G_MODULE_EXPORT void | update_dummy_coord (GtkEntry *res, gpointer data) |
udate dummy atom coordinate entry callback | |
void | create_dummy_param_box (int dummy_id) |
crreate dummy atom parameter widgets | |
G_MODULE_EXPORT void | dummy_type_changed (GtkComboBox *box, gpointer data) |
change the dummy atom type | |
G_MODULE_EXPORT void | changed_dummy_id_box (GtkComboBox *box, gpointer data) |
change the dummy atom id | |
dummy_atom * | init_dummy (int type, int id) |
create dummy atom | |
G_MODULE_EXPORT void | select_dummy (GtkCellRendererToggle *cell_renderer, gchar *string_path, gpointer data) |
on select dummy atom toggle callback | |
void | dummy_set_color (GtkTreeViewColumn *col, GtkCellRenderer *renderer, GtkTreeModel *mod, GtkTreeIter *iter, gpointer data) |
set renderer color in the CPMD dummy atom(s) tree store | |
void | dummy_set_visible (GtkTreeViewColumn *col, GtkCellRenderer *renderer, GtkTreeModel *mod, GtkTreeIter *iter, gpointer data) |
show / hide cell renderer in the CPMD dummy atom(s) tree store | |
GtkWidget * | create_dummy_box () |
create the dummy atom(s) widgets | |
void | clean_dummy_widgets () |
destroy dummy atom(s) widgets | |
G_MODULE_EXPORT void | run_remove_dummy (GtkDialog *dialog, gint response_id, gpointer data) |
remove dummy atom(s) - running the dialog | |
void | remove_dummy (int num_to_remove) |
remove dummy atom(s) - creating the dialog | |
void | add_dummy (int extra) |
add dummy atom(s) | |
G_MODULE_EXPORT void | add_or_remove_dummy (GtkSpinButton *res, gpointer data) |
add or remove dummy atom spin callback | |
G_MODULE_EXPORT void | atom_button (GtkWidget *but, gpointer data) |
CPMD input file, add constraint(s) or dummy atom(s) - creating the dialog. | |
Variables | |
GtkWidget * | combo_id [2] |
GtkWidget * | combo_id_box [2] |
int | num_cpmd_objects |
GtkWidget * | dummy_box [2] |
GtkWidget * | the_dummy_box |
GtkWidget * | dummy_param_box |
dummy_atom * | dummy |
int | n_dummy |
int * | old_dummy |
GtkCellRenderer * | dummy_renderer [5] |
GtkTreeViewColumn * | dummy_col [5] |
Functions to handle dummy atom(s) for the CPMD input file.
Definition in file cpmd_atoms.c.
void add_dummy | ( | int | extra | ) |
add dummy atom(s)
extra | the number of dummy atom(s) to add |
Definition at line 510 of file cpmd_atoms.c.
G_MODULE_EXPORT void add_or_remove_dummy | ( | GtkSpinButton * | res, |
gpointer | data ) |
add or remove dummy atom spin callback
res | the GtkSpinButton sending the signal |
data | the associated data pointer |
Definition at line 541 of file cpmd_atoms.c.
G_MODULE_EXPORT void atom_button | ( | GtkWidget * | but, |
gpointer | data ) |
CPMD input file, add constraint(s) or dummy atom(s) - creating the dialog.
but | the GtkWidget sending the signal |
data | the associated data pointer |
Definition at line 602 of file cpmd_atoms.c.
G_MODULE_EXPORT void changed_dummy_id_box | ( | GtkComboBox * | box, |
gpointer | data ) |
change the dummy atom id
box | the GtkComboBox sending the signal |
data | the associated data pointer |
Definition at line 207 of file cpmd_atoms.c.
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extern |
change CPMD QM option
box | the GtkComboBox sending the signal |
data | the associated data pointer |
Definition at line 375 of file cpmd_init.c.
void clean_dummy_widgets | ( | ) |
destroy dummy atom(s) widgets
Definition at line 333 of file cpmd_atoms.c.
GtkWidget * create_dummy_box | ( | ) |
create the dummy atom(s) widgets
Definition at line 578 of file cpmd_atoms.c.
void create_dummy_param_box | ( | int | dummy_id | ) |
crreate dummy atom parameter widgets
dummy_id | dummy atom id |
Definition at line 144 of file cpmd_atoms.c.
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extern |
create thermostat atom(s) selection button
box | the GtkWidget sending the signal |
num | the number of atom(s) already selected |
id | 0 = ionic, 1 = fictitious electronic |
data | the associated data pointer |
Definition at line 1430 of file cpmd_nose.c.
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extern |
create thermostat selection combo box
id | 0 = ionic, 1 = fictitious electronic |
num | the number of thermostat |
type | the type of thermostat |
handler | the associated callback |
Definition at line 1503 of file cpmd_nose.c.
void dummy_set_color | ( | GtkTreeViewColumn * | col, |
GtkCellRenderer * | renderer, | ||
GtkTreeModel * | mod, | ||
GtkTreeIter * | iter, | ||
gpointer | data ) |
set renderer color in the CPMD dummy atom(s) tree store
col | the target GtkTreeViewColumn |
renderer | the target cell renderer |
mod | the target tree model |
iter | the target tree iter |
data | the associated data pointer |
Definition at line 282 of file cpmd_atoms.c.
void dummy_set_visible | ( | GtkTreeViewColumn * | col, |
GtkCellRenderer * | renderer, | ||
GtkTreeModel * | mod, | ||
GtkTreeIter * | iter, | ||
gpointer | data ) |
show / hide cell renderer in the CPMD dummy atom(s) tree store
col | the target GtkTreeViewColumn |
renderer | the target cell renderer |
mod | the target tree model |
iter | the target tree iter |
data | the associated data pointer |
Definition at line 301 of file cpmd_atoms.c.
G_MODULE_EXPORT void dummy_type_changed | ( | GtkComboBox * | box, |
gpointer | data ) |
change the dummy atom type
box | the GtkComboBox sending the signal |
data | the associated data pointer |
Definition at line 125 of file cpmd_atoms.c.
dummy_atom * get_active_dummy | ( | int | id | ) |
get dummy atom by id
id | the target dummy atom id |
Definition at line 86 of file cpmd_atoms.c.
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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.
dummy_atom * init_dummy | ( | int | type, |
int | id ) |
create dummy atom
type | the type of dummy atom to create |
id | the id of the new dummy atom |
Definition at line 222 of file cpmd_atoms.c.
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extern |
print CPMD input section
s | the section id |
p | 0 = section preview, 1 = complete input file |
buffer | the GtkTextBuffer to print into |
Definition at line 695 of file cpmd_print.c.
void remove_dummy | ( | int | num_to_remove | ) |
remove dummy atom(s) - creating the dialog
num_to_remove | the number of dummy atom(s) to remove |
Definition at line 438 of file cpmd_atoms.c.
G_MODULE_EXPORT void run_remove_dummy | ( | GtkDialog * | dialog, |
gint | response_id, | ||
gpointer | data ) |
remove dummy atom(s) - running the dialog
dialog | the GtkDialog sending the signal |
response_id | the response id |
data | the associated data pointer |
Definition at line 351 of file cpmd_atoms.c.
G_MODULE_EXPORT void select_dummy | ( | GtkCellRendererToggle * | cell_renderer, |
gchar * | string_path, | ||
gpointer | data ) |
on select dummy atom toggle callback
cell_renderer | the GtkCellRendererToggle sending the signal |
string_path | the path in the tree store |
data | the associated data pointer |
Definition at line 245 of file cpmd_atoms.c.
G_MODULE_EXPORT void update_dummy_coord | ( | GtkEntry * | res, |
gpointer | data ) |
udate dummy atom coordinate entry callback
res | the GtkEntry sending the signal |
data | the associated data pointer |
Definition at line 104 of file cpmd_atoms.c.
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extern |
Definition at line 145 of file cpmd_nose.c.
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extern |
Definition at line 146 of file cpmd_nose.c.
dummy_atom* dummy |
Definition at line 73 of file cpmd_atoms.c.
GtkWidget* dummy_box[2] |
Definition at line 70 of file cpmd_atoms.c.
GtkTreeViewColumn* dummy_col[5] |
Definition at line 77 of file cpmd_atoms.c.
GtkWidget* dummy_param_box |
Definition at line 72 of file cpmd_atoms.c.
GtkCellRenderer* dummy_renderer[5] |
Definition at line 76 of file cpmd_atoms.c.
int n_dummy |
Definition at line 74 of file cpmd_atoms.c.
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extern |
Definition at line 154 of file cpmd_nose.c.
int* old_dummy |
Definition at line 75 of file cpmd_atoms.c.
GtkWidget* the_dummy_box |
Definition at line 71 of file cpmd_atoms.c.