Functions to edit DL-POLY force field parameters. More...

#include "global.h"
#include "interface.h"
#include "glwindow.h"
#include "glview.h"
#include "dlp_field.h"
#include "calc.h"

Include dependency graph for dlp_edit.c:

Go to the source code of this file.

Functions
void	clean_up_molecules_info (gboolean usel)
	prepare molecule related widgets in the assistant

void	select_object (int id, int jd, int kd)
	select structural element

G_MODULE_EXPORT void	run_add_atom_dialog (GtkDialog *add_dialog, gint response_id, gpointer data)
	DL-POLY force field atom selection - running the dialog.

void	field_selection (int i, int viz, int lab, int aid)
	select / unselect atom

void	field_unselect_all ()
	unselect all atoms

void	compare_non_bonded (gchar *fatom)
	compare non bond interaction parameters

void	visualize_single_struct (int id, int jd, int kd, int *ids)
	visualize single structural element

void	visualize_body (int viz, int bd, field_nth_body *body)
	show / hide non bonded interaction

void	init_default_shaders (glwin *view)
	re-initialize the default OpenGL shaders

GtkWidget *	create_field_prop_combo (int f, int is_moy)
	create field parameter selection combo box

void	check_atom_for_updates ()
	check for parameters in the database to be used in the force field - creating the dialog

void	check_to_visualize_properties_for_this_field_mol (int pid, int mol)
	check if rendering is required for object in molecule

gboolean	are_identical_prop (int ti, int ai, field_prop pro_a, field_prop pro_b)
	are the 2 field property identicals ?

void	adjust_field_prop (int fil, int sti, field_prop tmp, int ids, int key)
	adjust field property

G_MODULE_EXPORT void	update_atom_parameter (GtkEntry *res, gpointer data)
	update field atom parameter entry callback

G_MODULE_EXPORT void	update_field_parameter (GtkEntry *res, gpointer data)
	update field parameter entry callback

G_MODULE_EXPORT void	update_cross_parameter (GtkEntry *res, gpointer data)
	update field cross parameter entry callback

G_MODULE_EXPORT void	changed_cross_combo (GtkComboBox *box, gpointer data)
	change field cross combo

GtkWidget *	combo_cross (field_nth_body *body)
	create field cross configuration widgets

gchar *	get_this_vdw_string ()
	get VdW formalism description string

GtkWidget *	parameters_box (int obj, int key, gchar *words, float data)
	pepare field property edition parameters

gchar *	field_str (int a)
	get field external name

gboolean	tersoff_question ()
	change Tersoff potential ?

GtkWidget *	param_prop_param_box (int pid)
	prepare field parameter edition widgets

G_MODULE_EXPORT void	changed_field_key_combo (GtkComboBox *box, gpointer data)
	change field key

G_MODULE_EXPORT void	visualize_it (GtkToggleButton *but, gpointer data)
	visualize object toggle callback GTK3

G_MODULE_EXPORT void	select_it (GtkToggleButton *but, gpointer data)
	select object toggle callback GTK3

ColRGBA	init_color (int id, int numid)
	initialize color based id number over total number of elements

void	run_select_atom_dialog (GtkDialog *select_dialog, gint response_id, gpointer data)
	DL-POLY force field atom selection - creating the dialog.

G_MODULE_EXPORT void	field_molecule_select_atom_id (GtkCellRendererToggle cell_renderer, gchar string_path, gpointer data)
	on select atom in field molecule toggle callback

void	select_atom_set_color (GtkCellRenderer *renderer, int i)
	set cell renderer color

void	select_atom_set_cmv (GtkTreeViewColumn col, GtkCellRenderer renderer, GtkTreeModel mod, GtkTreeIter iter, gpointer data)
	field atom set renderer color, markup and visibility in the property edition atom(s) selection tree store

G_MODULE_EXPORT void	edit_unit_weight (GtkCellRendererText cell, gchar path_string, gchar *new_text, gpointer data)

G_MODULE_EXPORT void	select_atom_id_from_fied_molecule (GtkButton *but, gpointer data)
	select atom id from field molecule - creating the dialog

void	update_field_dist (float v)
	update field distance widget

gchar *	body_str (int a)
	get body potential string name

G_MODULE_EXPORT void	selection_button (GtkButton *but, gpointer data)
	select field object callback

G_MODULE_EXPORT void	changed_atom_combo (GtkComboBox *box, gpointer data)
	change atom

gchar *	get_body_element_name (field_nth_body *body, int aid, int nbd)
	get field body potential element name

gboolean	body_identicals (field_nth_body body, int nbd, int na, int ma, int ba)
	are these non bonded potentials identicals ?

int	get_num_vdw_max ()
	Get the number of field shell interactions.

void	adjust_vdw_interactions (gboolean add_shell)
	adjust VdW interactions

G_MODULE_EXPORT void	shell_in_vdw (GtkToggleButton *but, gpointer data)
	VdW in shell toggle callback GTK3.

G_MODULE_EXPORT void	run_edit_parameters (GtkDialog *dialog, gint response_id, gpointer data)
	edit field parameter - running the dialog

void	edit_parameters (int f, int id)
	edit field parameter - creating the dialog

void	update_tersoffs (int id, int key)
	update non bonded potential

void	check_tersoffs (int id, int key)
	check non bonded potential

G_MODULE_EXPORT void	edit_field_prop (GSimpleAction action, GVariant parameter, gpointer data)
	edit field property callback

G_MODULE_EXPORT void	add_field_prop (GSimpleAction action, GVariant parameter, gpointer data)
	add field property callback

G_MODULE_EXPORT void	remove_field_prop (GSimpleAction action, GVariant parameter, gpointer data)
	remove field property callback

Variables
int *	atoms_id

int **	atoms_id_list

char ***	ff_atoms

gchar *	felemts [MAXDATA+1]

gchar *	elemts [MAXDATA]

gchar *	mo_title [8]

int	fetypes [2][16]

GtkWidget *	ff_p_combo [2]

GtkWidget *	field_key_combo

GtkWidget *	p_box

GtkWidget *	cross_vbox

GtkWidget *	cross_hbox

GtkWidget *	param_box

GtkWidget *	img_but [4]

GtkWidget *	shell_but

GtkWidget *	shell_hbox [3]

GtkWidget *	shell_cbox [2]

GtkWidget *	body_lab

GtkWidget *	afftype

int	is_moy

int *	edit_atids

int	object_is

GtkWidget *	centry [3]

GtkWidget *	cross_box

double ***	cross = NULL

int	num_body_d

gboolean	change_tersoff

int	active_sel

int	a_ato

int **	sel_at

GtkWidget *	add_tree

int	vdw_id

float *	val_at

GtkWidget *	av_lgt

dint	rep

gchar *	rep_atom_name

Detailed Description

Functions to edit DL-POLY force field parameters.

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 dlp_edit.c.

Function Documentation

◆ add_field_prop()

G_MODULE_EXPORT void add_field_prop	(	GSimpleAction *	action,
		GVariant *	parameter,
		gpointer	data )

add field property callback

Parameters

action	the GAction sending the signal
parameter	GVariant parameter of the GAction, if any
data	the associated data pointer

Definition at line 3046 of file dlp_edit.c.

◆ adjust_field_prop()

void adjust_field_prop	(	int	fil,
		int	sti,
		field_prop *	tmp,
		int *	ids,
		int	key )

adjust field property

Parameters

fil	the type of field property
sti	the number of field atoms for this type of field property
tmp	the pointer of the field property list
ids	the list of field atoms
key	the key value to adjust

Definition at line 163 of file dlp_edit.c.

◆ adjust_vdw_interactions()

void adjust_vdw_interactions ( gboolean add_shell )

adjust VdW interactions

Parameters

add_shell update field shells

Definition at line 2022 of file dlp_edit.c.

◆ are_identical_prop()

gboolean are_identical_prop	(	int	ti,
		int	ai,
		field_prop *	pro_a,
		field_prop *	pro_b )

are the 2 field property identicals ?

Parameters

ti	the type of field property
ai	the number of field atoms for this field property
pro_a	1st field property
pro_b	2nd field property

Definition at line 135 of file dlp_edit.c.

◆ body_identicals()

gboolean body_identicals	(	field_nth_body *	body,
		int	nbd,
		int *	na,
		int **	ma,
		int **	ba )

are these non bonded potentials identicals ?

Parameters

body	the field non bonded property
nbd	number of distinct interactions
na	number of atoms (0 = 1st pot, 1 = 2nd pot)
ma	1st potential data
ba	2nd potential data

Definition at line 1952 of file dlp_edit.c.

◆ body_str()

gchar * body_str ( int a )

get body potential string name

Parameters

a	the type of potential

Definition at line 1630 of file dlp_edit.c.

◆ changed_atom_combo()

G_MODULE_EXPORT void changed_atom_combo	(	GtkComboBox *	box,
		gpointer	data )

change atom

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 1875 of file dlp_edit.c.

◆ changed_cross_combo()

G_MODULE_EXPORT void changed_cross_combo	(	GtkComboBox *	box,
		gpointer	data )

change field cross combo

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 449 of file dlp_edit.c.

◆ changed_field_key_combo()

G_MODULE_EXPORT void changed_field_key_combo	(	GtkComboBox *	box,
		gpointer	data )

change field key

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 740 of file dlp_edit.c.

◆ check_atom_for_updates()

void check_atom_for_updates ( )

extern

check for parameters in the database to be used in the force field - creating the dialog

Definition at line 1306 of file dlp_ff_match.c.

◆ check_tersoffs()

void check_tersoffs	(	int	id,
		int	key )

check non bonded potential

Parameters

id	potential id
key	potential type

Definition at line 2945 of file dlp_edit.c.

◆ check_to_visualize_properties_for_this_field_mol()

void check_to_visualize_properties_for_this_field_mol	(	int	pid,
		int	mol )

extern

check if rendering is required for object in molecule

Parameters

pid	the type of field object
mol	the target field molecule

Definition at line 735 of file dlp_viz.c.

◆ clean_up_molecules_info()

void clean_up_molecules_info ( gboolean usel )

extern

prepare molecule related widgets in the assistant

Parameters

usel	unselect all atom(s) (yes / no)

Definition at line 124 of file dlp_mol.c.

◆ combo_cross()

GtkWidget * combo_cross ( field_nth_body * body )

create field cross configuration widgets

Parameters

body	the pointer on the first non bonded field structure

Definition at line 467 of file dlp_edit.c.

◆ compare_non_bonded()

void compare_non_bonded ( gchar * fatom )

extern

compare non bond interaction parameters

Parameters

fatom the name of the target field atom

Definition at line 184 of file dlp_comp.c.

◆ create_field_prop_combo()

GtkWidget * create_field_prop_combo	(	int	f,
		int	is_moy )

extern

create field parameter selection combo box

Parameters

f	the type of force field property
is_moy	global parameter (1) or atom(s) specific parameter (0)

Definition at line 1531 of file dlp_ff_match.c.

◆ edit_field_prop()

G_MODULE_EXPORT void edit_field_prop	(	GSimpleAction *	action,
		GVariant *	parameter,
		gpointer	data )

edit field property callback

Parameters

action	the GAction sending the signal
parameter	GVariant parameter of the GAction, if any
data	the associated data pointer

Definition at line 2981 of file dlp_edit.c.

◆ edit_parameters()

void edit_parameters	(	int	f,
		int	id )

edit field parameter - creating the dialog

Parameters

f	the type of parameter to edit
id	the field molecule id, if any

Definition at line 2266 of file dlp_edit.c.

◆ edit_unit_weight()

G_MODULE_EXPORT void edit_unit_weight	(	GtkCellRendererText *	cell,
		gchar *	path_string,
		gchar *	new_text,
		gpointer	data )

Definition at line 1144 of file dlp_edit.c.

◆ field_molecule_select_atom_id()

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

on select atom in field molecule 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 922 of file dlp_edit.c.

◆ field_selection()

void field_selection	(	int	i,
		int	viz,
		int	lab,
		int	aid )

extern

select / unselect atom

Parameters

i	the atom id in the model
viz	visualization status (0= hide, 1 = show)
lab	the value to display for the label
aid	the value to use for the color

Definition at line 91 of file dlp_viz.c.

◆ field_str()

gchar * field_str ( int a )

get field external name

Parameters

a	the field external id

Definition at line 648 of file dlp_edit.c.

◆ field_unselect_all()

void field_unselect_all ( )

extern

unselect all atoms

Definition at line 130 of file dlp_viz.c.

◆ get_body_element_name()

gchar * get_body_element_name	(	field_nth_body *	body,
		int	aid,
		int	nbd )

get field body potential element name

Parameters

body	the field body potential
aid	the atom id, if any
nbd	the body potential id

Definition at line 1926 of file dlp_edit.c.

◆ get_num_vdw_max()

int get_num_vdw_max ( )

Get the number of field shell interactions.

Definition at line 1994 of file dlp_edit.c.

◆ get_this_vdw_string()

gchar * get_this_vdw_string ( )

get VdW formalism description string

Definition at line 490 of file dlp_edit.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_default_shaders()

void init_default_shaders ( glwin * view )

extern

re-initialize the default OpenGL shaders

Parameters

view	the target glwin

Definition at line 755 of file ogl_shading.c.

◆ param_prop_param_box()

GtkWidget * param_prop_param_box ( int pid )

prepare field parameter edition widgets

Parameters

pid	the type of field parameter

Definition at line 687 of file dlp_edit.c.

◆ parameters_box()

GtkWidget * parameters_box	(	int	obj,
		int	key,
		gchar **	words,
		float *	data )

pepare field property edition parameters

Parameters

obj	the type of field property
key	the key type for this field property, if any
words	the parameter(s) labels
data	the actual value(s) for the parameter(s)

Definition at line 524 of file dlp_edit.c.

◆ remove_field_prop()

G_MODULE_EXPORT void remove_field_prop	(	GSimpleAction *	action,
		GVariant *	parameter,
		gpointer	data )

remove field property callback

Parameters

action	the GAction sending the signal
parameter	GVariant parameter of the GAction, if any
data	the associated data pointer

Definition at line 3286 of file dlp_edit.c.

◆ run_add_atom_dialog()

G_MODULE_EXPORT void run_add_atom_dialog	(	GtkDialog *	add_dialog,
		gint	response_id,
		gpointer	data )

extern

DL-POLY force field atom selection - running the dialog.

Parameters

add_dialog	the GtkDialog sending the signal
response_id	the response id
data	the associated data pointer

Definition at line 295 of file dlp_atom.c.

◆ run_edit_parameters()

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

edit field parameter - running the dialog

Parameters

dialog	the GtkDialog sending the signal
response_id	the response id
data	the associated data pointer

Definition at line 2239 of file dlp_edit.c.

◆ run_select_atom_dialog()

void run_select_atom_dialog	(	GtkDialog *	select_dialog,
		gint	response_id,
		gpointer	data )

extern

DL-POLY force field atom selection - creating the dialog.

Parameters

select_dialog	the GtkDialog sending the signal
response_id	the response id
data	the associated data pointer

Definition at line 381 of file dlp_atom.c.

◆ select_atom_id_from_fied_molecule()

G_MODULE_EXPORT void select_atom_id_from_fied_molecule	(	GtkButton *	but,
		gpointer	data )

select atom id from field molecule - creating the dialog

Parameters

but	the GtkButton sending the signal
data	the associated data pointer

Definition at line 1163 of file dlp_edit.c.

◆ select_atom_set_cmv()

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

field atom set renderer color, markup and visibility in the property edition atom(s) 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 1038 of file dlp_edit.c.

◆ select_atom_set_color()

void select_atom_set_color	(	GtkCellRenderer *	renderer,
		int	i )

set cell renderer color

Parameters

renderer	the target GtkCellRen
i	the color id

Definition at line 1022 of file dlp_edit.c.

◆ select_it()

G_MODULE_EXPORT void select_it	(	GtkToggleButton *	but,
		gpointer	data )

select object toggle callback GTK3

Parameters

but	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 888 of file dlp_edit.c.

◆ select_object()

void select_object	(	int	id,
		int	jd,
		int	kd )

extern

select structural element

Parameters

id	the type of structural element
jd	the object id, if any
kd	the field molecule id

Definition at line 423 of file dlp_viz.c.

◆ selection_button()

G_MODULE_EXPORT void selection_button	(	GtkButton *	but,
		gpointer	data )

select field object callback

Parameters

but	the GtkButton sending the signal
data	the associated data pointer

Definition at line 1655 of file dlp_edit.c.

◆ shell_in_vdw()

G_MODULE_EXPORT void shell_in_vdw	(	GtkToggleButton *	but,
		gpointer	data )

VdW in shell toggle callback GTK3.

Parameters

but	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 2220 of file dlp_edit.c.

◆ tersoff_question()

gboolean tersoff_question ( )

change Tersoff potential ?

Definition at line 663 of file dlp_edit.c.

◆ update_atom_parameter()

G_MODULE_EXPORT void update_atom_parameter	(	GtkEntry *	res,
		gpointer	data )

update field atom parameter entry callback

Parameters

res	the GtkEntry sending the signal
data	the associated data pointer

Definition at line 337 of file dlp_edit.c.

◆ update_cross_parameter()

G_MODULE_EXPORT void update_cross_parameter	(	GtkEntry *	res,
		gpointer	data )

update field cross parameter entry callback

Parameters

res	the GtkEntry sending the signal
data	the associated data pointer

Definition at line 430 of file dlp_edit.c.

◆ update_field_dist()

void update_field_dist ( float v )

update field distance widget

Parameters

v	the new value

Definition at line 1608 of file dlp_edit.c.

◆ update_field_parameter()

G_MODULE_EXPORT void update_field_parameter	(	GtkEntry *	res,
		gpointer	data )

update field parameter entry callback

Parameters

res	the GtkEntry sending the signal
data	the associated data pointer

Definition at line 389 of file dlp_edit.c.

◆ update_tersoffs()

void update_tersoffs	(	int	id,
		int	key )

update non bonded potential

Parameters

id	potential id
key	potenntial type

Definition at line 2913 of file dlp_edit.c.

◆ visualize_body()

void visualize_body	(	int	viz,
		int	bd,
		field_nth_body *	body )

extern

show / hide non bonded interaction

Parameters

viz	visualization status (0 = hide, 1 = show)
bd	the type of non bonded interaction
body	the target non bonded interaction

Definition at line 339 of file dlp_viz.c.

◆ visualize_it()

G_MODULE_EXPORT void visualize_it	(	GtkToggleButton *	but,
		gpointer	data )

visualize object toggle callback GTK3

Parameters

but	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 839 of file dlp_edit.c.

◆ visualize_single_struct()

void visualize_single_struct	(	int	id,
		int	jd,
		int	kd,
		int *	ids )

extern

visualize single structural element

Parameters

id	the type of structural element
jd	the object id, if any
kd	the field molecule id
ids	the list of atom id in the fragment

Definition at line 486 of file dlp_viz.c.

Variable Documentation

◆ a_ato

int a_ato

extern

Definition at line 57 of file dlp_atom.c.

◆ active_sel

int active_sel

extern

Definition at line 54 of file dlp_atom.c.

◆ add_tree

GtkWidget* add_tree

Definition at line 910 of file dlp_edit.c.

◆ afftype

GtkWidget* afftype

Definition at line 121 of file dlp_edit.c.

◆ atoms_id

int* atoms_id

extern

Definition at line 238 of file force_fields.c.

◆ atoms_id_list

int** atoms_id_list

extern

Definition at line 239 of file force_fields.c.

◆ av_lgt

GtkWidget* av_lgt

Definition at line 1599 of file dlp_edit.c.

◆ body_lab

GtkWidget* body_lab

Definition at line 120 of file dlp_edit.c.

◆ centry

GtkWidget* centry[3]

Definition at line 416 of file dlp_edit.c.

◆ change_tersoff

gboolean change_tersoff

Definition at line 420 of file dlp_edit.c.

◆ cross

double*** cross = NULL

Definition at line 418 of file dlp_edit.c.

◆ cross_box

GtkWidget* cross_box

Definition at line 417 of file dlp_edit.c.

◆ cross_hbox

GtkWidget * cross_hbox

Definition at line 113 of file dlp_edit.c.

◆ cross_vbox

GtkWidget* cross_vbox

Definition at line 113 of file dlp_edit.c.

◆ edit_atids

int* edit_atids

Definition at line 123 of file dlp_edit.c.

◆ elemts

gchar* elemts[MAXDATA]

extern

Definition at line 163 of file dlp_field.c.

◆ felemts

gchar* felemts[MAXDATA+1]

extern

Definition at line 140 of file dlp_field.c.

◆ fetypes

int fetypes[2][16]

extern

Definition at line 286 of file dlp_field.c.

◆ ff_atoms

char*** ff_atoms

extern

Definition at line 1942 of file force_fields.c.

◆ ff_p_combo

GtkWidget* ff_p_combo[2]

extern

Definition at line 108 of file dlp_ff_match.c.

◆ field_key_combo

GtkWidget* field_key_combo

Definition at line 111 of file dlp_edit.c.

◆ img_but

GtkWidget* img_but[4]

Definition at line 115 of file dlp_edit.c.

◆ is_moy

int is_moy

Definition at line 122 of file dlp_edit.c.

◆ mo_title

gchar* mo_title[8]

extern

Definition at line 935 of file dlp_field.c.

◆ num_body_d

int num_body_d

Definition at line 419 of file dlp_edit.c.

◆ object_is

int object_is

Definition at line 379 of file dlp_edit.c.

◆ p_box

GtkWidget* p_box

Definition at line 112 of file dlp_edit.c.

◆ param_box

GtkWidget* param_box

Definition at line 114 of file dlp_edit.c.

◆ rep

dint rep

Definition at line 2227 of file dlp_edit.c.

◆ rep_atom_name

gchar* rep_atom_name

Definition at line 2228 of file dlp_edit.c.

◆ sel_at

int** sel_at

extern

Definition at line 56 of file dlp_atom.c.

◆ shell_but

GtkWidget* shell_but

Definition at line 116 of file dlp_edit.c.

◆ shell_cbox

GtkWidget* shell_cbox[2]

Definition at line 119 of file dlp_edit.c.

◆ shell_hbox

GtkWidget* shell_hbox[3]

Definition at line 118 of file dlp_edit.c.

◆ val_at

float* val_at

Definition at line 1132 of file dlp_edit.c.

◆ vdw_id

int vdw_id

Definition at line 911 of file dlp_edit.c.

Functions

Variables

Detailed Description

Function Documentation

◆ add_field_prop()

◆ adjust_field_prop()

◆ adjust_vdw_interactions()

◆ are_identical_prop()

◆ body_identicals()

◆ body_str()

◆ changed_atom_combo()

◆ changed_cross_combo()

◆ changed_field_key_combo()

◆ check_atom_for_updates()

◆ check_tersoffs()

◆ check_to_visualize_properties_for_this_field_mol()

◆ clean_up_molecules_info()

◆ combo_cross()

◆ compare_non_bonded()

◆ create_field_prop_combo()

◆ edit_field_prop()

◆ edit_parameters()

◆ edit_unit_weight()

◆ field_molecule_select_atom_id()

◆ field_selection()

◆ field_str()

◆ field_unselect_all()

◆ get_body_element_name()

◆ get_num_vdw_max()

◆ get_this_vdw_string()

◆ init_color()

◆ init_default_shaders()

◆ param_prop_param_box()

◆ parameters_box()

◆ remove_field_prop()

◆ run_add_atom_dialog()

◆ run_edit_parameters()

◆ run_select_atom_dialog()

◆ select_atom_id_from_fied_molecule()

◆ select_atom_set_cmv()

◆ select_atom_set_color()

◆ select_it()

◆ select_object()

◆ selection_button()

◆ shell_in_vdw()

◆ tersoff_question()

◆ update_atom_parameter()

◆ update_cross_parameter()

◆ update_field_dist()

◆ update_field_parameter()

◆ update_tersoffs()

◆ visualize_body()

◆ visualize_it()

◆ visualize_single_struct()

Variable Documentation

◆ a_ato

◆ active_sel

◆ add_tree

◆ afftype

◆ atoms_id

◆ atoms_id_list

◆ av_lgt

◆ body_lab

◆ centry

◆ change_tersoff

◆ cross

◆ cross_box

◆ cross_hbox

◆ cross_vbox

◆ edit_atids

◆ elemts

◆ felemts

◆ fetypes

◆ ff_atoms

◆ ff_p_combo

◆ field_key_combo

◆ img_but

◆ is_moy

◆ mo_title

◆ num_body_d