atomes 1.1.14
atomes: an atomic scale modeling tool box
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Functions to prepare the thermostat(s) configuration widgets for QM / QM-MM input files. More...
#include "global.h"
#include "interface.h"
#include "glview.h"
#include "calc.h"
#include "cpmd.h"
#include "cp2k.h"
Go to the source code of this file.
Functions | |
void | print_the_section (int s, int p, GtkTextBuffer *buffer) |
print CPMD input section | |
ColRGBA | init_color (int id, int numid) |
initialize color based id number over total number of elements | |
void | proj_unselect_all_atoms () |
unselect all atom(s) in the target project of the assistant | |
GtkWidget * | cpmd_box (GtkWidget *box, gchar *lab, int v_space, int h_space, int dim) |
prepare a labelled box widget for the CPMD input creation assistant | |
dummy_atom * | get_active_dummy (int id) |
get dummy atom by id | |
void | create_dummy_param_box (int dummy_id) |
crreate dummy atom parameter widgets | |
thermostat * | get_thermo () |
get QM / QM-MM ions thermostat | |
int | get_num_thermo () |
get the number of thermostat(s) | |
gboolean | are_all_atoms_thermostated () |
are all atom(s) in the model thermostated ? | |
void | set_going_forward () |
QM / QM-MM assistant going forward on thermostat page. | |
void | clean_nose_widgets () |
clean thermostat widgets | |
thermostat * | get_active_thermostat (int id) |
get thermostat using id | |
G_MODULE_EXPORT void | select_thermo (GtkCellRendererToggle *cell_renderer, gchar *string_path, gpointer data) |
on select QM / QM-MM thermostat toggle callback | |
void | thermo_set_color (GtkTreeViewColumn *col, GtkCellRenderer *renderer, GtkTreeModel *mod, GtkTreeIter *iter, gpointer data) |
set renderer color in the QM / QM-MM thermostat selection tree store | |
void | thermo_set_visible (GtkTreeViewColumn *col, GtkCellRenderer *renderer, GtkTreeModel *mod, GtkTreeIter *iter, gpointer data) |
show / hide cell renderer in the QM / QM-MM thermostat selection tree store | |
GtkWidget * | create_nose_box (int n) |
create thermostat configuration widgets | |
G_MODULE_EXPORT void | run_remove_nose_thermostat (GtkDialog *dialog, gint response_id, gpointer data) |
remove thermostat(s) - running the dialog | |
void | remove_nose_thermostat (int num_to_remove) |
remove thermostat(s) - creating the dialog | |
thermostat * | init_thermo (int id, int type, int sys) |
initialize new thermostat | |
void | init_thermostats (int type, int elec) |
initialize thermostat(s) | |
void | clean_thermostat (int new_type) |
free thermostat data, then initialiaze new type of thermostat | |
G_MODULE_EXPORT void | update_thermo_parameter (GtkEntry *res, gpointer data) |
update thermostat parameter value entry callback | |
void | nose_parameters (GtkWidget *vbox, int id, int jd, gchar **la, gchar **lb) |
create thermostat parameters configuration widgets | |
G_MODULE_EXPORT void | cpmd_select_atom_id (GtkCellRendererToggle *cell_renderer, gchar *string_path, gpointer data) |
on select CPMD atom id toggle callback | |
G_MODULE_EXPORT void | cp2k_select_coord_id (GtkCellRendererToggle *cell_renderer, gchar *string_path, gpointer data) |
on select CP2K fixed id toggle callback | |
void | atom_set_color (GtkTreeViewColumn *col, GtkCellRenderer *renderer, GtkTreeModel *mod, GtkTreeIter *iter, gpointer data) |
set renderer color in the CPMD atom selection tree store | |
void | atom_set_visible (GtkTreeViewColumn *col, GtkCellRenderer *renderer, GtkTreeModel *mod, GtkTreeIter *iter, gpointer data) |
show / hide cell renderer in the CPMD atom selection tree store | |
int | is_not_thermostated (int at, int therm) |
is atom thermostated ? | |
int | is_fixed_atom (int at) |
is atom fixed ? | |
int | in_dummy (int at, int id) |
is atom in dummy ? | |
gboolean | was_it_selected (int id, int at) |
was this atom already selected ? | |
void | fill_thermo_atom_model (int therm) |
fill thermostat atom model | |
G_MODULE_EXPORT void | select_atoms_not_thermostated (GtkToggleButton *but, gpointer data) |
select atom to thermostat toggle callback GTK3 | |
G_MODULE_EXPORT void | run_select_atom_from_model (GtkDialog *dialog, gint response_id, gpointer data) |
select atom from model - running the dialgo | |
void | select_atom_from_model (int therm) |
select atom from model - creating the dialog | |
G_MODULE_EXPORT void | atom_selection_button (GtkButton *but, gpointer data) |
select atom(s) to be thermostated | |
void | create_selection_button (GtkWidget *box, int num, int id, gpointer data) |
create thermostat atom(s) selection button | |
void | create_nose_thermo_param_box (int therm_id) |
create thermostat configuration widgets | |
G_MODULE_EXPORT void | changed_nose_thermo_id_box (GtkComboBox *box, gpointer data) |
change thermostat id | |
void | create_selection_combo (int id, int num, int type, GCallback handler) |
create thermostat selection combo box | |
void | add_thermostat (int extra) |
add thermostat(s) | |
G_MODULE_EXPORT void | add_or_remove_thermostat (GtkSpinButton *res, gpointer data) |
add / remove thermostat | |
G_MODULE_EXPORT void | changed_thermo_box_nose (GtkComboBox *box, gpointer data) |
change the type of the ionic thermostat | |
void | prepare_therm_ions () |
prepare ions thermostat widgets | |
void | prepare_therm_elec () |
prepare electrons thermostat widgets | |
G_MODULE_EXPORT void | changed_thermo_box (GtkComboBox *box, gpointer data) |
change the thermostat family (ionic / fictitious electronic) | |
void | thermo_type_box (GtkWidget *vbox, gchar *str, int id) |
prepare the thermostat option widgets | |
GtkWidget * | thermo_box () |
create the thermostat configuration widgets | |
Variables | |
char * | c_thermo [2][CP2NTHERM][4] |
char * | u_thermo [2][CP2NTHERM][4] |
char * | ue_thermo [CP2NTHERM][4] |
int | v_thermo [2][CP2NTHERM] = {{1, 2, 2, 0, 0}, {0, 4, 1, 0, 4}} |
double | d_thermo [2][CP2NTHERM][4] |
GtkWidget * | sel_but [3] |
GtkWidget * | sel_img [3] |
GtkWidget * | electron_box |
GtkWidget * | therm_ions |
GtkWidget * | therm_elec |
GtkWidget * | therm_param_ions |
GtkWidget * | therm_param_elec |
GtkWidget * | nose_box |
GtkWidget * | combo_id [2] |
GtkWidget * | combo_id_box [2] |
GtkWidget * | nose_id_box [2] |
GtkCellRenderer * | thermo_renderer [6] |
GtkTreeViewColumn * | thermo_col [6] |
int | n_therm |
int | at_col |
int * | old_thermo |
int ** | old_fixed |
int | num_cpmd_objects |
int | the_therm |
gboolean | fixco |
GtkTreeStore * | add_model |
Functions to prepare the thermostat(s) configuration widgets for QM / QM-MM input files.
Definition in file cpmd_nose.c.
G_MODULE_EXPORT void add_or_remove_thermostat | ( | GtkSpinButton * | res, |
gpointer | data ) |
add / remove thermostat
res | the GtkSpinButton sending the signal |
data | the associated data pointer |
Definition at line 1579 of file cpmd_nose.c.
void add_thermostat | ( | int | extra | ) |
add thermostat(s)
extra | the number of thermostat(s) to add |
Definition at line 1546 of file cpmd_nose.c.
gboolean are_all_atoms_thermostated | ( | ) |
are all atom(s) in the model thermostated ?
Definition at line 198 of file cpmd_nose.c.
G_MODULE_EXPORT void atom_selection_button | ( | GtkButton * | but, |
gpointer | data ) |
select atom(s) to be thermostated
but | the GtkButton sending the signal |
data | the associated data pointer |
Definition at line 1362 of file cpmd_nose.c.
void atom_set_color | ( | GtkTreeViewColumn * | col, |
GtkCellRenderer * | renderer, | ||
GtkTreeModel * | mod, | ||
GtkTreeIter * | iter, | ||
gpointer | data ) |
set renderer color in the CPMD atom selection 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 719 of file cpmd_nose.c.
void atom_set_visible | ( | GtkTreeViewColumn * | col, |
GtkCellRenderer * | renderer, | ||
GtkTreeModel * | mod, | ||
GtkTreeIter * | iter, | ||
gpointer | data ) |
show / hide cell renderer in the CPMD atom selection 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 746 of file cpmd_nose.c.
G_MODULE_EXPORT void changed_nose_thermo_id_box | ( | GtkComboBox * | box, |
gpointer | data ) |
change thermostat id
box | the GtkComboBox sending the signal |
data | the associated data pointer |
Definition at line 1486 of file cpmd_nose.c.
G_MODULE_EXPORT void changed_thermo_box | ( | GtkComboBox * | box, |
gpointer | data ) |
change the thermostat family (ionic / fictitious electronic)
box | the GtkComboBox sending the signal |
data | the associated data pointer |
Definition at line 1823 of file cpmd_nose.c.
G_MODULE_EXPORT void changed_thermo_box_nose | ( | GtkComboBox * | box, |
gpointer | data ) |
change the type of the ionic thermostat
box | the GtkComboBox sending the signal |
data | the associated data pointer |
Definition at line 1738 of file cpmd_nose.c.
void clean_nose_widgets | ( | ) |
clean thermostat widgets
Definition at line 236 of file cpmd_nose.c.
void clean_thermostat | ( | int | new_type | ) |
free thermostat data, then initialiaze new type of thermostat
new_type | the new type of thermostat |
Definition at line 586 of file cpmd_nose.c.
G_MODULE_EXPORT void cp2k_select_coord_id | ( | GtkCellRendererToggle * | cell_renderer, |
gchar * | string_path, | ||
gpointer | data ) |
on select CP2K fixed id 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 689 of file cpmd_nose.c.
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extern |
prepare a labelled box widget for the CPMD input creation assistant
box | the GtkWidget sending the signal |
lab | the label |
v_space | vertical spacing |
h_space | horizontal spacing |
dim | label width |
Definition at line 248 of file cpmd_init.c.
G_MODULE_EXPORT void cpmd_select_atom_id | ( | GtkCellRendererToggle * | cell_renderer, |
gchar * | string_path, | ||
gpointer | data ) |
on select CPMD atom id 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 650 of file cpmd_nose.c.
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crreate dummy atom parameter widgets
dummy_id | dummy atom id |
Definition at line 144 of file cpmd_atoms.c.
GtkWidget * create_nose_box | ( | int | n | ) |
create thermostat configuration widgets
n | the thermostat system |
Definition at line 1703 of file cpmd_nose.c.
void create_nose_thermo_param_box | ( | int | therm_id | ) |
create thermostat configuration widgets
therm_id | the thermostat id |
Definition at line 1460 of file cpmd_nose.c.
void create_selection_button | ( | GtkWidget * | box, |
int | num, | ||
int | id, | ||
gpointer | data ) |
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.
void create_selection_combo | ( | int | id, |
int | num, | ||
int | type, | ||
GCallback | handler ) |
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 fill_thermo_atom_model | ( | int | therm | ) |
fill thermostat atom model
therm | the thermostat id |
Definition at line 895 of file cpmd_nose.c.
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extern |
get dummy atom by id
id | the target dummy atom id |
Definition at line 86 of file cpmd_atoms.c.
thermostat * get_active_thermostat | ( | int | id | ) |
int get_num_thermo | ( | ) |
get the number of thermostat(s)
Definition at line 181 of file cpmd_nose.c.
thermostat * get_thermo | ( | ) |
get QM / QM-MM ions thermostat
Definition at line 164 of file cpmd_nose.c.
int in_dummy | ( | int | at, |
int | id ) |
is atom in dummy ?
at | the atom id |
id | the dummy list id |
Definition at line 852 of file cpmd_nose.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.
thermostat * init_thermo | ( | int | id, |
int | type, | ||
int | sys ) |
initialize new thermostat
id | the new thermostat id |
type | the type of thermostat |
sys | the thermostat system |
Definition at line 532 of file cpmd_nose.c.
void init_thermostats | ( | int | type, |
int | elec ) |
initialize thermostat(s)
type | the type of thermostat |
elec | 1 = fictitious electronic thermostat |
Definition at line 563 of file cpmd_nose.c.
int is_fixed_atom | ( | int | at | ) |
int is_not_thermostated | ( | int | at, |
int | therm ) |
is atom thermostated ?
at | the atom id |
therm | the thermostat id |
Definition at line 786 of file cpmd_nose.c.
void nose_parameters | ( | GtkWidget * | vbox, |
int | id, | ||
int | jd, | ||
gchar ** | la, | ||
gchar ** | lb ) |
create thermostat parameters configuration widgets
vbox | the GtkWidget sending the signal |
id | thermostat id, -2 if fictitious electronic |
jd | number of parameter(s) for this thermostat |
la | thermostat parameter name(s) |
lb | thermostat parameter unit(s) |
Definition at line 622 of file cpmd_nose.c.
void prepare_therm_elec | ( | ) |
prepare electrons thermostat widgets
Definition at line 1801 of file cpmd_nose.c.
void prepare_therm_ions | ( | ) |
prepare ions thermostat widgets
Definition at line 1761 of file cpmd_nose.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.
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extern |
unselect all atom(s) in the target project of the assistant
Definition at line 1033 of file cpmd_init.c.
void remove_nose_thermostat | ( | int | num_to_remove | ) |
remove thermostat(s) - creating the dialog
num_to_remove | the number of thermostat(s) to remove |
Definition at line 458 of file cpmd_nose.c.
G_MODULE_EXPORT void run_remove_nose_thermostat | ( | GtkDialog * | dialog, |
gint | response_id, | ||
gpointer | data ) |
remove thermostat(s) - running the dialog
dialog | the GtkDialog sending the signal |
response_id | the response id |
data | the associated data pointer |
Definition at line 372 of file cpmd_nose.c.
G_MODULE_EXPORT void run_select_atom_from_model | ( | GtkDialog * | dialog, |
gint | response_id, | ||
gpointer | data ) |
select atom from model - running the dialgo
dialog | the GtkDialog sending the signal |
response_id | the response id |
data | the associated data pointer |
Definition at line 1032 of file cpmd_nose.c.
void select_atom_from_model | ( | int | therm | ) |
select atom from model - creating the dialog
therm | the thermostat id |
Definition at line 1207 of file cpmd_nose.c.
G_MODULE_EXPORT void select_atoms_not_thermostated | ( | GtkToggleButton * | but, |
gpointer | data ) |
select atom to thermostat toggle callback GTK3
but | the GtkToggleButton sending the signal |
data | the associated data pointer |
Definition at line 982 of file cpmd_nose.c.
G_MODULE_EXPORT void select_thermo | ( | GtkCellRendererToggle * | cell_renderer, |
gchar * | string_path, | ||
gpointer | data ) |
on select QM / QM-MM thermostat 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 279 of file cpmd_nose.c.
void set_going_forward | ( | ) |
QM / QM-MM assistant going forward on thermostat page.
Definition at line 224 of file cpmd_nose.c.
GtkWidget * thermo_box | ( | ) |
create the thermostat configuration widgets
Definition at line 1888 of file cpmd_nose.c.
void thermo_set_color | ( | GtkTreeViewColumn * | col, |
GtkCellRenderer * | renderer, | ||
GtkTreeModel * | mod, | ||
GtkTreeIter * | iter, | ||
gpointer | data ) |
set renderer color in the QM / QM-MM thermostat selection 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 316 of file cpmd_nose.c.
void thermo_set_visible | ( | GtkTreeViewColumn * | col, |
GtkCellRenderer * | renderer, | ||
GtkTreeModel * | mod, | ||
GtkTreeIter * | iter, | ||
gpointer | data ) |
show / hide cell renderer in the QM / QM-MM thermostat selection 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 336 of file cpmd_nose.c.
void thermo_type_box | ( | GtkWidget * | vbox, |
gchar * | str, | ||
int | id ) |
prepare the thermostat option widgets
vbox | the GtkWidget sending the signal |
str | thermostat information |
id | the type of thermostat |
Definition at line 1857 of file cpmd_nose.c.
G_MODULE_EXPORT void update_thermo_parameter | ( | GtkEntry * | res, |
gpointer | data ) |
update thermostat parameter value entry callback
res | the GtkEntry sending the signal |
data | the associated data pointer |
Definition at line 1651 of file cpmd_nose.c.
gboolean was_it_selected | ( | int | id, |
int | at ) |
was this atom already selected ?
id | the selection type |
at | the atom id |
Definition at line 872 of file cpmd_nose.c.
GtkTreeStore* add_model |
Definition at line 157 of file cpmd_nose.c.
int at_col |
Definition at line 151 of file cpmd_nose.c.
char* c_thermo[2][CP2NTHERM][4] |
Definition at line 98 of file cpmd_nose.c.
GtkWidget* combo_id[2] |
Definition at line 145 of file cpmd_nose.c.
GtkWidget* combo_id_box[2] |
Definition at line 146 of file cpmd_nose.c.
double d_thermo[2][CP2NTHERM][4] |
Definition at line 127 of file cpmd_nose.c.
GtkWidget* electron_box |
Definition at line 139 of file cpmd_nose.c.
gboolean fixco |
Definition at line 156 of file cpmd_nose.c.
int n_therm |
Definition at line 150 of file cpmd_nose.c.
GtkWidget* nose_box |
Definition at line 144 of file cpmd_nose.c.
GtkWidget* nose_id_box[2] |
Definition at line 147 of file cpmd_nose.c.
int num_cpmd_objects |
Definition at line 154 of file cpmd_nose.c.
int** old_fixed |
Definition at line 153 of file cpmd_nose.c.
int* old_thermo |
Definition at line 152 of file cpmd_nose.c.
GtkWidget* sel_but[3] |
Definition at line 137 of file cpmd_nose.c.
GtkWidget* sel_img[3] |
Definition at line 138 of file cpmd_nose.c.
int the_therm |
Definition at line 155 of file cpmd_nose.c.
GtkWidget* therm_elec |
Definition at line 141 of file cpmd_nose.c.
GtkWidget* therm_ions |
Definition at line 140 of file cpmd_nose.c.
GtkWidget* therm_param_elec |
Definition at line 143 of file cpmd_nose.c.
GtkWidget* therm_param_ions |
Definition at line 142 of file cpmd_nose.c.
GtkTreeViewColumn* thermo_col[6] |
Definition at line 149 of file cpmd_nose.c.
GtkCellRenderer* thermo_renderer[6] |
Definition at line 148 of file cpmd_nose.c.
char* u_thermo[2][CP2NTHERM][4] |
Definition at line 109 of file cpmd_nose.c.
char* ue_thermo[CP2NTHERM][4] |
Definition at line 120 of file cpmd_nose.c.
int v_thermo[2][CP2NTHERM] = {{1, 2, 2, 0, 0}, {0, 4, 1, 0, 4}} |
Definition at line 125 of file cpmd_nose.c.