Functions to handle dummy atom(s) for the CPMD input file. More...

#include "global.h"
#include "interface.h"
#include "glview.h"
#include "calc.h"
#include "cpmd.h"

Include dependency graph for cpmd_atoms.c:

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]

Detailed Description

Functions to handle dummy atom(s) for the CPMD input file.

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 cpmd_atoms.c.

Function Documentation

◆ add_dummy()

void add_dummy ( int extra )

add dummy atom(s)

Parameters

extra the number of dummy atom(s) to add

Definition at line 510 of file cpmd_atoms.c.

◆ add_or_remove_dummy()

G_MODULE_EXPORT void add_or_remove_dummy	(	GtkSpinButton *	res,
		gpointer	data )

add or remove dummy atom spin callback

Parameters

res	the GtkSpinButton sending the signal
data	the associated data pointer

Definition at line 541 of file cpmd_atoms.c.

◆ atom_button()

G_MODULE_EXPORT void atom_button	(	GtkWidget *	but,
		gpointer	data )

CPMD input file, add constraint(s) or dummy atom(s) - creating the dialog.

Parameters

but	the GtkWidget sending the signal
data	the associated data pointer

Definition at line 602 of file cpmd_atoms.c.

◆ changed_dummy_id_box()

G_MODULE_EXPORT void changed_dummy_id_box	(	GtkComboBox *	box,
		gpointer	data )

change the dummy atom id

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 207 of file cpmd_atoms.c.

◆ changed_opt_box()

G_MODULE_EXPORT void changed_opt_box	(	GtkComboBox *	box,
		gpointer	data )

extern

change CPMD QM option

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 370 of file cpmd_init.c.

◆ clean_dummy_widgets()

void clean_dummy_widgets ( )

destroy dummy atom(s) widgets

Definition at line 333 of file cpmd_atoms.c.

◆ create_dummy_box()

GtkWidget * create_dummy_box ( )

create the dummy atom(s) widgets

Definition at line 578 of file cpmd_atoms.c.

◆ create_dummy_param_box()

void create_dummy_param_box ( int dummy_id )

crreate dummy atom parameter widgets

Parameters

dummy_id dummy atom id

Definition at line 144 of file cpmd_atoms.c.

◆ create_selection_button()

void create_selection_button	(	GtkWidget *	box,
		int	num,
		int	id,
		gpointer	data )

extern

create thermostat atom(s) selection button

Parameters

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 1426 of file cpmd_nose.c.

◆ create_selection_combo()

void create_selection_combo	(	int	id,
		int	num,
		int	type,
		GCallback	handler )

extern

create thermostat selection combo box

Parameters

id	0 = ionic, 1 = fictitious electronic
num	the number of thermostat
type	the type of thermostat
handler	the associated callback

Definition at line 1499 of file cpmd_nose.c.

◆ dummy_set_color()

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

Parameters

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.

◆ dummy_set_visible()

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

Parameters

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.

◆ dummy_type_changed()

G_MODULE_EXPORT void dummy_type_changed	(	GtkComboBox *	box,
		gpointer	data )

change the dummy atom type

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 125 of file cpmd_atoms.c.

◆ get_active_dummy()

dummy_atom * get_active_dummy ( int id )

get dummy atom by id

Parameters

id	the target dummy atom id

Definition at line 86 of file cpmd_atoms.c.

◆ init_color()

ColRGBA init_color	(	int	id,
		int	numid )

extern

initialize color based id number over total number of elements

Parameters

id	the id number
numid	the total number of elements

Definition at line 81 of file initcoord.c.

◆ init_dummy()

dummy_atom * init_dummy	(	int	type,
		int	id )

create dummy atom

Parameters

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.

◆ print_the_section()

void print_the_section	(	int	s,
		int	p,
		GtkTextBuffer *	buffer )

extern

print CPMD input section

Parameters

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.

◆ remove_dummy()

void remove_dummy ( int num_to_remove )

remove dummy atom(s) - creating the dialog

Parameters

num_to_remove the number of dummy atom(s) to remove

Definition at line 438 of file cpmd_atoms.c.

◆ run_remove_dummy()

G_MODULE_EXPORT void run_remove_dummy	(	GtkDialog *	dialog,
		gint	response_id,
		gpointer	data )

remove dummy atom(s) - running the dialog

Parameters

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.

◆ select_dummy()

G_MODULE_EXPORT void select_dummy	(	GtkCellRendererToggle *	cell_renderer,
		gchar *	string_path,
		gpointer	data )

on select dummy atom toggle callback

Parameters

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.

◆ update_dummy_coord()

G_MODULE_EXPORT void update_dummy_coord	(	GtkEntry *	res,
		gpointer	data )

udate dummy atom coordinate entry callback

Parameters

res	the GtkEntry sending the signal
data	the associated data pointer

Definition at line 104 of file cpmd_atoms.c.

Variable Documentation

◆ combo_id

GtkWidget* combo_id[2]

extern

Definition at line 145 of file cpmd_nose.c.

◆ combo_id_box

GtkWidget* combo_id_box[2]

extern

Definition at line 146 of file cpmd_nose.c.

◆ dummy

dummy_atom* dummy

Definition at line 73 of file cpmd_atoms.c.

◆ dummy_box

GtkWidget* dummy_box[2]

Definition at line 70 of file cpmd_atoms.c.

◆ dummy_col

GtkTreeViewColumn* dummy_col[5]

Definition at line 77 of file cpmd_atoms.c.

◆ dummy_param_box

GtkWidget* dummy_param_box

Definition at line 72 of file cpmd_atoms.c.

◆ dummy_renderer

GtkCellRenderer* dummy_renderer[5]

Definition at line 76 of file cpmd_atoms.c.

◆ n_dummy

int n_dummy

Definition at line 74 of file cpmd_atoms.c.

◆ num_cpmd_objects

int num_cpmd_objects

extern

Definition at line 154 of file cpmd_nose.c.

◆ old_dummy

int* old_dummy

Definition at line 75 of file cpmd_atoms.c.

◆ the_dummy_box

GtkWidget* the_dummy_box

Definition at line 71 of file cpmd_atoms.c.

Functions

Variables

Detailed Description

Function Documentation

◆ add_dummy()

◆ add_or_remove_dummy()

◆ atom_button()

◆ changed_dummy_id_box()

◆ changed_opt_box()

◆ clean_dummy_widgets()

◆ create_dummy_box()

◆ create_dummy_param_box()

◆ create_selection_button()

◆ create_selection_combo()

◆ dummy_set_color()

◆ dummy_set_visible()

◆ dummy_type_changed()

◆ get_active_dummy()

◆ init_color()

◆ init_dummy()

◆ print_the_section()

◆ remove_dummy()

◆ run_remove_dummy()

◆ select_dummy()

◆ update_dummy_coord()

Variable Documentation

◆ combo_id

◆ combo_id_box

◆ dummy

◆ dummy_box

◆ dummy_col

◆ dummy_param_box

◆ dummy_renderer

◆ n_dummy

◆ num_cpmd_objects

◆ old_dummy

◆ the_dummy_box