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"

Include dependency graph for cpmd_nose.c:

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

Detailed Description

Functions to prepare the thermostat(s) configuration widgets for QM / QM-MM input files.

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_nose.c.

Function Documentation

◆ add_or_remove_thermostat()

G_MODULE_EXPORT void add_or_remove_thermostat	(	GtkSpinButton *	res,
		gpointer	data )

add / remove thermostat

Parameters

res	the GtkSpinButton sending the signal
data	the associated data pointer

Definition at line 1579 of file cpmd_nose.c.

◆ add_thermostat()

void add_thermostat ( int extra )

add thermostat(s)

Parameters

extra the number of thermostat(s) to add

Definition at line 1546 of file cpmd_nose.c.

◆ are_all_atoms_thermostated()

gboolean are_all_atoms_thermostated ( )

are all atom(s) in the model thermostated ?

Definition at line 198 of file cpmd_nose.c.

◆ atom_selection_button()

G_MODULE_EXPORT void atom_selection_button	(	GtkButton *	but,
		gpointer	data )

select atom(s) to be thermostated

Parameters

but	the GtkButton sending the signal
data	the associated data pointer

Definition at line 1362 of file cpmd_nose.c.

◆ atom_set_color()

void atom_set_color	(	GtkTreeViewColumn *	col,
		GtkCellRenderer *	renderer,
		GtkTreeModel *	mod,
		GtkTreeIter *	iter,
		gpointer	data )

set renderer color in the CPMD atom selection 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 719 of file cpmd_nose.c.

◆ atom_set_visible()

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

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 746 of file cpmd_nose.c.

◆ changed_nose_thermo_id_box()

G_MODULE_EXPORT void changed_nose_thermo_id_box	(	GtkComboBox *	box,
		gpointer	data )

change thermostat id

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 1486 of file cpmd_nose.c.

◆ changed_thermo_box()

G_MODULE_EXPORT void changed_thermo_box	(	GtkComboBox *	box,
		gpointer	data )

change the thermostat family (ionic / fictitious electronic)

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 1823 of file cpmd_nose.c.

◆ changed_thermo_box_nose()

G_MODULE_EXPORT void changed_thermo_box_nose	(	GtkComboBox *	box,
		gpointer	data )

change the type of the ionic thermostat

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 1738 of file cpmd_nose.c.

◆ clean_nose_widgets()

void clean_nose_widgets ( )

clean thermostat widgets

Definition at line 236 of file cpmd_nose.c.

◆ clean_thermostat()

void clean_thermostat ( int new_type )

free thermostat data, then initialiaze new type of thermostat

Parameters

new_type the new type of thermostat

Definition at line 586 of file cpmd_nose.c.

◆ cp2k_select_coord_id()

G_MODULE_EXPORT void cp2k_select_coord_id	(	GtkCellRendererToggle *	cell_renderer,
		gchar *	string_path,
		gpointer	data )

on select CP2K fixed id 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 689 of file cpmd_nose.c.

◆ cpmd_box()

GtkWidget * cpmd_box	(	GtkWidget *	box,
		gchar *	lab,
		int	v_space,
		int	h_space,
		int	dim )

extern

prepare a labelled box widget for the CPMD input creation assistant

Parameters

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.

◆ cpmd_select_atom_id()

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

on select CPMD atom id 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 650 of file cpmd_nose.c.

◆ create_dummy_param_box()

void create_dummy_param_box ( int dummy_id )

extern

crreate dummy atom parameter widgets

Parameters

dummy_id dummy atom id

Definition at line 144 of file cpmd_atoms.c.

◆ create_nose_box()

GtkWidget * create_nose_box ( int n )

create thermostat configuration widgets

Parameters

n	the thermostat system

Definition at line 1703 of file cpmd_nose.c.

◆ create_nose_thermo_param_box()

void create_nose_thermo_param_box ( int therm_id )

create thermostat configuration widgets

Parameters

therm_id the thermostat id

Definition at line 1460 of file cpmd_nose.c.

◆ create_selection_button()

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

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 1430 of file cpmd_nose.c.

◆ create_selection_combo()

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

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 1503 of file cpmd_nose.c.

◆ fill_thermo_atom_model()

void fill_thermo_atom_model ( int therm )

fill thermostat atom model

Parameters

therm the thermostat id

Definition at line 895 of file cpmd_nose.c.

◆ get_active_dummy()

dummy_atom * get_active_dummy ( int id )

extern

get dummy atom by id

Parameters

id	the target dummy atom id

Definition at line 86 of file cpmd_atoms.c.

◆ get_active_thermostat()

thermostat * get_active_thermostat ( int id )

get thermostat using id

Parameters

id	the thermostat id

Definition at line 252 of file cpmd_nose.c.

◆ get_num_thermo()

int get_num_thermo ( )

get the number of thermostat(s)

Definition at line 181 of file cpmd_nose.c.

◆ get_thermo()

thermostat * get_thermo ( )

get QM / QM-MM ions thermostat

Definition at line 164 of file cpmd_nose.c.

◆ in_dummy()

int in_dummy	(	int	at,
		int	id )

is atom in dummy ?

Parameters

at	the atom id
id	the dummy list id

Definition at line 852 of file cpmd_nose.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_thermo()

thermostat * init_thermo	(	int	id,
		int	type,
		int	sys )

initialize new thermostat

Parameters

id	the new thermostat id
type	the type of thermostat
sys	the thermostat system

Definition at line 532 of file cpmd_nose.c.

◆ init_thermostats()

void init_thermostats	(	int	type,
		int	elec )

initialize thermostat(s)

Parameters

type	the type of thermostat
elec	1 = fictitious electronic thermostat

Definition at line 563 of file cpmd_nose.c.

◆ is_fixed_atom()

int is_fixed_atom ( int at )

is atom fixed ?

Parameters

at	the atom id

Definition at line 818 of file cpmd_nose.c.

◆ is_not_thermostated()

int is_not_thermostated	(	int	at,
		int	therm )

is atom thermostated ?

Parameters

at	the atom id
therm	the thermostat id

Definition at line 786 of file cpmd_nose.c.

◆ nose_parameters()

void nose_parameters	(	GtkWidget *	vbox,
		int	id,
		int	jd,
		gchar **	la,
		gchar **	lb )

create thermostat parameters configuration widgets

Parameters

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.

◆ prepare_therm_elec()

void prepare_therm_elec ( )

prepare electrons thermostat widgets

Definition at line 1801 of file cpmd_nose.c.

◆ prepare_therm_ions()

void prepare_therm_ions ( )

prepare ions thermostat widgets

Definition at line 1761 of file cpmd_nose.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.

◆ proj_unselect_all_atoms()

void proj_unselect_all_atoms ( )

extern

unselect all atom(s) in the target project of the assistant

Definition at line 1033 of file cpmd_init.c.

◆ remove_nose_thermostat()

void remove_nose_thermostat ( int num_to_remove )

remove thermostat(s) - creating the dialog

Parameters

num_to_remove the number of thermostat(s) to remove

Definition at line 458 of file cpmd_nose.c.

◆ run_remove_nose_thermostat()

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

remove thermostat(s) - running the dialog

Parameters

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.

◆ run_select_atom_from_model()

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

select atom from model - running the dialgo

Parameters

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.

◆ select_atom_from_model()

void select_atom_from_model ( int therm )

select atom from model - creating the dialog

Parameters

therm the thermostat id

Definition at line 1207 of file cpmd_nose.c.

◆ select_atoms_not_thermostated()

G_MODULE_EXPORT void select_atoms_not_thermostated	(	GtkToggleButton *	but,
		gpointer	data )

select atom to thermostat toggle callback GTK3

Parameters

but	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 982 of file cpmd_nose.c.

◆ select_thermo()

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

on select QM / QM-MM thermostat 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 279 of file cpmd_nose.c.

◆ set_going_forward()

void set_going_forward ( )

QM / QM-MM assistant going forward on thermostat page.

Definition at line 224 of file cpmd_nose.c.

◆ thermo_box()

GtkWidget * thermo_box ( )

create the thermostat configuration widgets

Definition at line 1888 of file cpmd_nose.c.

◆ thermo_set_color()

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

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 316 of file cpmd_nose.c.

◆ thermo_set_visible()

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

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 336 of file cpmd_nose.c.

◆ thermo_type_box()

void thermo_type_box	(	GtkWidget *	vbox,
		gchar *	str,
		int	id )

prepare the thermostat option widgets

Parameters

vbox	the GtkWidget sending the signal
str	thermostat information
id	the type of thermostat

Definition at line 1857 of file cpmd_nose.c.

◆ update_thermo_parameter()

G_MODULE_EXPORT void update_thermo_parameter	(	GtkEntry *	res,
		gpointer	data )

update thermostat parameter value entry callback

Parameters

res	the GtkEntry sending the signal
data	the associated data pointer

Definition at line 1651 of file cpmd_nose.c.

◆ was_it_selected()

gboolean was_it_selected	(	int	id,
		int	at )

was this atom already selected ?

Parameters

id	the selection type
at	the atom id

Definition at line 872 of file cpmd_nose.c.

Variable Documentation

◆ add_model

GtkTreeStore* add_model

Definition at line 157 of file cpmd_nose.c.

◆ at_col

int at_col

Definition at line 151 of file cpmd_nose.c.

◆ c_thermo

char* c_thermo[2][CP2NTHERM][4]

Initial value:

= {{{"Initial temperature: ", " ", " ", " "},
                                     {"Target temperature: ","Tolerance: ", " ", " "},
                                     {"Target temperature: ", "Target frequency: ", " ", " "},
                                     {" ", " ", " ", " "},
                                     {" ", " ", " ", " "}},
                                    {{" ", " ", " ", " "},
                                     {"Time constant (Langevin): ", "Time constant (Nosë-Hoover): ", "Mass: ", "Chi: "},
                                     {"Time constant: ", " ", " ", " "},
                                     {" ", " ", " ", " "},
                                     {"Length: ", "Multiple time steps: ", "Time constant: ", "Yoshida integrator: "}}}

Definition at line 98 of file cpmd_nose.c.

◆ combo_id

GtkWidget* combo_id[2]

Definition at line 145 of file cpmd_nose.c.

◆ combo_id_box

GtkWidget* combo_id_box[2]

Definition at line 146 of file cpmd_nose.c.

◆ d_thermo

double d_thermo[2][CP2NTHERM][4]

Initial value:

= {{{ 300.0, 0.0, 0.0, 0.0},
                                     { 300.0, 20.0, 0.0, 0.0},
                                     { 300.0, 200.0, 0.0, 0.0},
                                     { 0.0, 0.0, 0.0, 0.0},
                                     { 0.0, 0.0, 0.0, 0.0}},
                                    {{ 0.0, 0.0, 0.0, 0.0},
                                     { 100.0, 100.0, 1.0, 1.0},
                                     { 100.0, 0.0, 0.0, 0.0},
                                     { 0.0, 0.0, 0.0, 0.0},
                                     { 3.0, 2.0, 1000.0, 3.0}}}

Definition at line 127 of file cpmd_nose.c.

◆ electron_box

GtkWidget* electron_box

Definition at line 139 of file cpmd_nose.c.

◆ fixco

gboolean fixco

Definition at line 156 of file cpmd_nose.c.

◆ n_therm

int n_therm

Definition at line 150 of file cpmd_nose.c.

◆ nose_box

GtkWidget* nose_box

Definition at line 144 of file cpmd_nose.c.

◆ nose_id_box

GtkWidget* nose_id_box[2]

Definition at line 147 of file cpmd_nose.c.

◆ num_cpmd_objects

int num_cpmd_objects

Definition at line 154 of file cpmd_nose.c.

◆ old_fixed

int** old_fixed

Definition at line 153 of file cpmd_nose.c.

◆ old_thermo

int* old_thermo

Definition at line 152 of file cpmd_nose.c.

◆ sel_but

GtkWidget* sel_but[3]

Definition at line 137 of file cpmd_nose.c.

◆ sel_img

GtkWidget* sel_img[3]

Definition at line 138 of file cpmd_nose.c.

◆ the_therm

int the_therm

Definition at line 155 of file cpmd_nose.c.

◆ therm_elec

GtkWidget* therm_elec

Definition at line 141 of file cpmd_nose.c.

◆ therm_ions

GtkWidget* therm_ions

Definition at line 140 of file cpmd_nose.c.

◆ therm_param_elec

GtkWidget* therm_param_elec

Definition at line 143 of file cpmd_nose.c.

◆ therm_param_ions

GtkWidget* therm_param_ions

Definition at line 142 of file cpmd_nose.c.

◆ thermo_col

GtkTreeViewColumn* thermo_col[6]

Definition at line 149 of file cpmd_nose.c.

◆ thermo_renderer

GtkCellRenderer* thermo_renderer[6]

Definition at line 148 of file cpmd_nose.c.

◆ u_thermo

char* u_thermo[2][CP2NTHERM][4]

Initial value:

= {{{" K", " ", " ", " "},
                                     {" K", " K", " ", " "},
                                     {" K", " cm<sup>-1</sup>", " ", " "},
                                     {" ", " ", " ", " "},
                                     {" ", " ", " ", " "}},
                                    {{" ", " ", " ", " "},
                                     {" fs", " fs", " fs<sup>-1</sup>", " fs<sup>-1</sup>"},
                                     {" fs", " ", " ", " "},
                                     {" ", " ", " ", " "},
                                     {" ", " ", " fs", " "}}}

Definition at line 109 of file cpmd_nose.c.

◆ ue_thermo

char* ue_thermo[CP2NTHERM][4]

Initial value:

= {{" a.u.", " ", " ", " "},
                                  {" a.u.", " ", " ", " "},
                                  {" a.u.", " a.u.", " ", " "},
                                  {" a.u.", " cm<sup>-1</sup>", " ", " "}}

Definition at line 120 of file cpmd_nose.c.

◆ v_thermo

int v_thermo[2][CP2NTHERM] = {{1, 2, 2, 0, 0}, {0, 4, 1, 0, 4}}

Definition at line 125 of file cpmd_nose.c.

Functions

Variables

Detailed Description

Function Documentation

◆ add_or_remove_thermostat()

◆ add_thermostat()

◆ are_all_atoms_thermostated()

◆ atom_selection_button()

◆ atom_set_color()

◆ atom_set_visible()

◆ changed_nose_thermo_id_box()

◆ changed_thermo_box()

◆ changed_thermo_box_nose()

◆ clean_nose_widgets()

◆ clean_thermostat()

◆ cp2k_select_coord_id()

◆ cpmd_box()

◆ cpmd_select_atom_id()

◆ create_dummy_param_box()

◆ create_nose_box()

◆ create_nose_thermo_param_box()

◆ create_selection_button()

◆ create_selection_combo()

◆ fill_thermo_atom_model()

◆ get_active_dummy()

◆ get_active_thermostat()

◆ get_num_thermo()

◆ get_thermo()

◆ in_dummy()

◆ init_color()

◆ init_thermo()

◆ init_thermostats()

◆ is_fixed_atom()

◆ is_not_thermostated()

◆ nose_parameters()

◆ prepare_therm_elec()

◆ prepare_therm_ions()

◆ print_the_section()

◆ proj_unselect_all_atoms()

◆ remove_nose_thermostat()

◆ run_remove_nose_thermostat()

◆ run_select_atom_from_model()

◆ select_atom_from_model()

◆ select_atoms_not_thermostated()

◆ select_thermo()

◆ set_going_forward()

◆ thermo_box()

◆ thermo_set_color()

◆ thermo_set_visible()

◆ thermo_type_box()

◆ update_thermo_parameter()

◆ was_it_selected()

Variable Documentation

◆ add_model

◆ at_col

◆ c_thermo

◆ combo_id

◆ combo_id_box

◆ d_thermo

◆ electron_box

◆ fixco

◆ n_therm

◆ nose_box

◆ nose_id_box

◆ num_cpmd_objects

◆ old_fixed

◆ old_thermo

◆ sel_but

◆ sel_img

◆ the_therm

◆ therm_elec

◆ therm_ions

◆ therm_param_elec

◆ therm_param_ions

◆ thermo_col

◆ thermo_renderer

◆ u_thermo

◆ ue_thermo

◆ v_thermo