Functions to prepare the DL-POLY / LAMMPS input preparation assistant
Functions to design a classical force field. More...

#include "dlp_field.h"
#include "calc.h"
#include "callbacks.h"
#include "interface.h"
#include "project.h"
#include "glwindow.h"
#include "glview.h"
#include "bind.h"

Include dependency graph for dlp_field.c:

Go to the source code of this file.

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

void	restore_ogl_selection (glwin *view)
	restore a saved atom selection

void	field_unselect_all ()
	unselect all atoms

gboolean	tersoff_question ()
	change Tersoff potential ?

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

void	check_to_visualize_properties (int id)
	check if it is requried to update rendering

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

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

void	print_lammps_atom_file (GtkTextBuffer *buf)
	print LAMMPS atom file

int	struct_id (int f)
	number of atoms in a structural element

int	body_at (int b)
	find the number of atom(s) in a non bonded interaction

void	set_mol_num_label ()
	classical force field prepare the molecule information widget

void	setup_cs_labels (int i)
	classical force field prepare the core-shell description strings

gchar *	parameters_info (int obj, int key, gchar *words, float data)
	prepare classical force field parameter description string

void	print_all_field_struct (field_molecule *mol, int str)
	print all field structural element(s)

void	fill_field_struct (GtkTreeStore *store, int id, int mo)
	classical force field fill the tree store with structural element parameter(s)

void	fill_field_body (GtkTreeStore *store, int id)
	classical force field fill the tree store with non bonded parameter(s)

void	fill_field_model (GtkTreeStore *store, int f, int m)
	classical force field fill the tree store

G_MODULE_EXPORT void	toggle_field_params (GtkToggleButton *but, gpointer data)
	change classical force field parameter toggle callback GTK3

gboolean	set_nbd_but_sensitive (int nbid)
	adjust non bonded interaction button sensitivity

gchar *	set_field_label (int f, int m)
	prepare classical force field description string

G_MODULE_EXPORT void	changed_mol_box (GtkComboBox *box, gpointer data)
	classical force field assistant change the target molecule for the page

void	update_field_trees ()
	classical force field assistant update all tree models

void	get_is_energy (int i, int l)
	get the energy unit linked parameter list

gboolean	field_file_has_energy_parameters (gboolean scale, int sca, int scb)
	scale all field parameter(s) related to the energy unit

G_MODULE_EXPORT void	run_changed_energy_unit (GtkDialog *dialog, gint response_id, gpointer data)
	change the classical force field energy unit - running the dialog

G_MODULE_EXPORT void	changed_energy_unit (GtkComboBox *box, gpointer data)
	change the classical force field energy unit - creating the dialog

GtkWidget *	vbox_init (int p)
	classical force field assistant prepare the field object configuration widgets

int	get_field_tree_data (GtkWidget tree, int treeid, GtkTreePath path)
	retrieve classical force field data from tree model

int	get_field_data_id (int k, gchar *data)
	get classical force field parameter from description string

G_MODULE_EXPORT void	changed_field_key_renderer (GtkCellRendererCombo combo, gchar path_string, GtkTreeIter *iter, gpointer data)
	change combo box in classical force field tree model

GtkWidget *	create_combo_mol (int f)
	classical force field create molecule selection combo box

gchar *	pop_info (int i, int id)
	get popup information message

gchar *	pop_edit (int i)
	get edit string label

gchar *	pop_add (int i)
	get add string label

gchar *	pop_remove (int i)
	get remove string label

G_MODULE_EXPORT void	to_select_atom_id_from_fied_molecule (GSimpleAction action, GVariant parameter, gpointer data)
	create new field atom from field atom popup menu callback

void	append_field_item (GMenu menu, const gchar name, const gchar key, int item_id, gchar accel, int image_format, gpointer icon, gboolean custom, GCallback handler, gpointer data, gboolean check, gboolean status, gboolean radio, gboolean sensitive)
	append menu items to the popup menu

void	pop_up_field_context_menu (int row_id, GtkWidget widget, GdkEvent event, gpointer data)
	classical force field tree model popup menu GTK3

void	field_button_event (GdkEvent *event, double event_x, double event_y, guint event_button, guint event_type, guint32 event_time, gpointer data)
	classical force field tree model button event GTK3

G_MODULE_EXPORT gboolean	on_field_button_event (GtkWidget widget, GdkEvent event, gpointer data)
	classical force field tree model button event callback GTK3

void	field_set_color (GtkTreeViewColumn col, GtkCellRenderer renderer, GtkTreeModel mod, GtkTreeIter iter, gpointer data)
	set renderer color in the classical force field tree store

void	field_set_markup_box (GtkTreeViewColumn col, GtkCellRenderer renderer, GtkTreeModel mod, GtkTreeIter iter, gpointer data)
	set renderer pango markup in the classical force field tree store

void	field_set_markup (GtkTreeViewColumn col, GtkCellRenderer renderer, GtkTreeModel mod, GtkTreeIter iter, gpointer data)
	set renderer pango markup in the classical force field tree store

void	field_set_visible (GtkTreeViewColumn col, GtkCellRenderer renderer, GtkTreeModel mod, GtkTreeIter iter, gpointer data)
	set renderer visibility in the classical force field tree store

void	field_set_color_and_markup (GtkTreeViewColumn col, GtkCellRenderer renderer, GtkTreeModel mod, GtkTreeIter iter, gpointer data)
	set renderer color and markup in the classical force field tree store

void	field_set_color_and_visible (GtkTreeViewColumn col, GtkCellRenderer renderer, GtkTreeModel mod, GtkTreeIter iter, gpointer data)
	set renderer color and visibility in the classical force field tree store

void	prop_set_color_and_visible (GtkTreeViewColumn col, GtkCellRenderer renderer, GtkTreeModel mod, GtkTreeIter iter, gpointer data)
	set renderer color and visibility in the classical force field structural property tree store

void	pmf_set_color_and_visible (GtkTreeViewColumn col, GtkCellRenderer renderer, GtkTreeModel mod, GtkTreeIter iter, gpointer data)
	set renderer color and visibility in the classical force field mean force potential tree store

void	rig_set_color_and_visible (GtkTreeViewColumn col, GtkCellRenderer renderer, GtkTreeModel mod, GtkTreeIter iter, gpointer data)
	set renderer color and visibility in the classical force field rigid constraint(s) tree store

void	field_set_color_markup_and_visible (GtkTreeViewColumn col, GtkCellRenderer renderer, GtkTreeModel mod, GtkTreeIter iter, gpointer data)
	set renderer color, markup and visibility in the classical force field tree store

void	field_set_color_markup_and_visible_box (GtkTreeViewColumn col, GtkCellRenderer renderer, GtkTreeModel mod, GtkTreeIter iter, gpointer data)
	set renderer color, markup and visibility in the classical force field tree store

G_MODULE_EXPORT void	edit_field_cell (GtkCellRendererText cell, gchar path_string, gchar *new_text, gpointer data)
	edit cell in the classical force field tree model

void	get_field_iter_and_edit (gchar *path_string, gpointer data)
	edit field property in the classical force field tree model

G_MODULE_EXPORT void	to_edit_field_prop (GtkCellRenderer cell, GtkCellEditable editable, gchar *path_string, gpointer data)
	to edit data in the classical force field tree model

G_MODULE_EXPORT void	on_field_row_activated (GtkTreeView treeview, GtkTreePath path, GtkTreeViewColumn *col, gpointer data)
	activating row in the classical force field tree model

GtkWidget *	create_field_tree (int f)
	classical force field create the list store selection widgets

void	create_field_list (GtkWidget *vbx, int f)
	classical force field creation prepare list store selection widgets

GtkWidget *	create_mol_box (int f)
	classical force field create molecule selection widgets

GtkWidget *	vbox_field (int f)
	classical force field create page option widgets

void	close_the_assistant (GtkAssistant *assistant)
	classical force field creation close the assistant

G_MODULE_EXPORT void	on_assistant_cancel (GtkAssistant *assistant, gpointer data)
	classical force field creation cancel assistant

G_MODULE_EXPORT gboolean	on_assistant_cancel_event (GtkWidget assistant, GdkEvent event, gpointer data)
	classical force field creation cancel event callback GTK3

G_MODULE_EXPORT void	on_assistant_close (GtkAssistant *assistant, gpointer data)
	classical force field creation close assistant

G_MODULE_EXPORT gint	on_assistant_go_forward (gint current_page, gpointer data)
	classical force field assistant find the next page to go to

G_MODULE_EXPORT void	on_assistant_prepare (GtkAssistant assistant, GtkWidget page, gpointer data)
	prepare classical force field assistant pages before display

void	hide_show_this_pages (int start, int end, int status, int delta)
	classical force field assistant show / hide pages

void	remove_classical_assistant_pages ()
	classical force field creation remove assistant pages

G_MODULE_EXPORT void	run_clean_field (GtkDialog *dial, gint response_id, gpointer data)
	clean force field data - running the dialog

G_MODULE_EXPORT void	clean_field (GtkToggleButton *but, gpointer data)
	clean force field data toggle callback GTK3

G_MODULE_EXPORT void	select_field_action (GtkToggleButton *but, gpointer data)
	select force field creation option toggle callback GTK3

void	add_classical_assistant_pages (int p)
	classical force field assistant add pages

void	create_ff_structure (int ai, int type)
	create the classical force field data structure and update widgets

G_MODULE_EXPORT void	changed_init_box (GtkComboBox *box, gpointer data)
	classical force field change initialization parameter

G_MODULE_EXPORT void	show_force_field_preview (GtkButton *but, gpointer data)
	show classical force field input files preview

G_MODULE_EXPORT void	run_on_assistant_apply (GtkDialog *info, gint response_id, gpointer data)
	on classical force field assistant apply - running the dialog GTK3

void	on_assistant_apply (GtkAssistant *assistant, gpointer data)
	on classical force field assistant apply - creating the dialog

void	create_classical_force_field (int p, int f)
	create classical force field prepare the assistant

Variables
gboolean	append_pages

GtkWidget *	extra_vbox [2]

gchar *	felemts [MAXDATA+1]

gchar *	elemts [MAXDATA]

gchar *	fkeysw [2][16][21]

gchar *	fnames [2][16][21]

int	fvalues [2][15][21]

int	fetypes [2][16]

int	fntypes [2][15]

char *	fvars_teth [2][FTETH][FTETH_P]

int	feunit_teth [2][FTETH][FTETH_P]

char *	fvars_bond [2][FBONDS][FBONDS_P]

int	feunit_bond [2][FBONDS][FBONDS_P]

char *	fvars_angle [2][FANGLES][FANGLES_P]

int	feunit_angle [2][FANGLES][FANGLES_P]

char *	fvars_dihedral [2][FDIHEDRAL][FDIHEDRAL_P]

int	feunit_dihedral [2][FDIHEDRAL][FDIHEDRAL_P]

char *	fvars_inversion [2][FINVERS][FINVERS_P]

int	feunit_inversion [2][FINVERS][FINVERS_P]

gchar *	la_improper_style_keyw [11]

char *	fvars_vdw [2][FVDW][FVDW_P]

int	feunit_vdw [2][FVDW][FVDW_P]

char *	fvars_met [2][FMETALS][FMETALS_P]

int	feunit_met [2][FMETALS][FMETALS_P]

char *	fvars_ters [2][FTERSOFFS][FTERSOFFS_P]

int	feunit_ters [2][FTERSOFFS][FTERSOFFS_P]

char *	fvars_tbd [2][FTHREEBODY][FTHREEBODY_P]

int	feunit_tbd [2][FTHREEBODY][FTHREEBODY_P]

char *	fvars_fbd [2][FFOURBODY][FFOURBODY_P]

int	feunit_fbd [2][FFOURBODY][FFOURBODY_P]

char *	fvars_fext [2][FEXTERNAL][FEXTERNAL_P]

int	feunit_fext [2][FEXTERNAL][FEXTERNAL_P]

int	field_v [MAXDATA] = { 8, 8, 9, 7, 8, 5, 5, 8, 8, 9, 9, 10, 10, 10, 10, 6, 6, 5, 7, 8, 3}

int	field_s [MAXDATA] = {650, 520, 520, 500, 600, 450, 600, 720, 720, 720, 720, 720, 720, 720, 720, 720, 720, 720, 720, 720, 720}

int	field_a [MAXDATA] = { 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0}

gchar *	ctitle [MAXDATA][12]

GType	col_type [MAXDATA][12]

int	is_special [MAXDATA][11]

gboolean	afp_init [MAXDATC+MAXDATA]

gchar *	mo_title [8] ={"Bond", "Bond restraint", "Angle", "Angle restraint", "Dihedral", "Torsional restraint", "Improper", "Inversion"}

float	internal_to_other [5] = {9648.530821, 418.4, 100.0, 0.831451115, 1.0}

GtkWidget *	field_assistant

GtkTreeViewColumn *	field_col [MAXDATA][11]

GtkCellRenderer *	field_renderer [MAXDATA][11]

GtkWidget *	mol_box [MOLIMIT-1]

GtkWidget *	combo_mol [MOLIMIT-1]

GtkWidget *	field_tree [MAXDATA]

GtkWidget *	field_label [MAXDATA]

GtkTreeStore *	field_model [MAXDATA]

GtkTreeIter	field_iter

int	atom_init = PARTIAL_COORD_AND_SPEC

classical_field *	tmp_field

glwin *	tmp_view = NULL

project *	tmp_proj

coord_info *	tmp_coord

field_molecule *	tmp_fmol

molecule *	tmp_mol

field_atom *	tmp_fat

field_atom *	tmp_fbt

field_atom *	tmp_fct

field_atom *	tmp_fdt

field_shell *	tmp_fshell

field_constraint *	tmp_fcons

field_pmf *	tmp_fpmf

field_rigid *	tmp_frig

field_tethered *	tmp_ftet

field_prop *	tmp_fprop

field_struct *	tmp_fstr

field_nth_body *	tmp_fbody

field_nth_body *	new_body

field_external *	tmp_fext

GtkWidget *	aview

GtkWidget *	cs_label [2]

GtkWidget *	fwin = NULL

GtkWidget *	cwin = NULL

GtkWidget *	mol_num_label = NULL

GtkWidget *	fibox [MAXDATC+MAXDATA+2]

GtkWidget *	enbox

GtkWidget *	ff_but [19]

int	field_object = FALSE

gboolean	field_color = FALSE

int	num_field_objects = 0

int	row_id

model	example

int **	is_param

int *	has_energy

int **	is_energy

gchar ***	is_var

int	actel

GSimpleActionGroup *	field_pop_actions = NULL

GtkWidget *	field_i_prep [2]

GtkWidget *	field_i_box [2]

GtkWidget *	field_i_lab [2]

GtkWidget *	field_i_fixed [2]

GtkWidget *	field_i_combo [2]

GtkWidget *	field_i_obj [2]

GtkWidget *	preview_but

gboolean	assist_init

int	saved_label_format [2]

int	saved_label_position [2]

gchar *	field_init [3]

Detailed Description

Functions to prepare the DL-POLY / LAMMPS input preparation assistant
Functions to design a classical force field.

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_field.c.

Function Documentation

◆ add_classical_assistant_pages()

void add_classical_assistant_pages ( int p )

classical force field assistant add pages

Parameters

p	the target project id

Definition at line 4286 of file dlp_field.c.

◆ append_field_item()

void append_field_item	(	GMenu *	menu,
		const gchar *	name,
		const gchar *	key,
		int	item_id,
		gchar *	accel,
		int	image_format,
		gpointer	icon,
		gboolean	custom,
		GCallback	handler,
		gpointer	data,
		gboolean	check,
		gboolean	status,
		gboolean	radio,
		gboolean	sensitive )

append menu items to the popup menu

Parameters

menu	the menu to attach the new menu item to
name	the new menu item label, if any
key	the new menu item action key
item_id	the new menu item action id
accel	keyboard accelerator for the new menu item, if any (NULL otherwise)
image_format	the image format (in enum ImageFormats)
icon	the image data if any (or NULL)
custom	custom menu item (1= yes, 0 = no), to insert a widget later on
handler	the new menu item callback (or NULL)
data	the associated data pointer (or NULL)
check	is the new menu item a check menu item ?
status	is 'check' then what is the status of the new check menu item ?
radio	is the new menu item a radio menu item ?
sensitive	new menu item sensitivity

Definition at line 2749 of file dlp_field.c.

◆ body_at()

int body_at ( int b )

find the number of atom(s) in a non bonded interaction

Parameters

b

Definition at line 1022 of file dlp_field.c.

◆ changed_energy_unit()

G_MODULE_EXPORT void changed_energy_unit	(	GtkComboBox *	box,
		gpointer	data )

change the classical force field energy unit - creating the dialog

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 2069 of file dlp_field.c.

◆ changed_field_key_renderer()

G_MODULE_EXPORT void changed_field_key_renderer	(	GtkCellRendererCombo *	combo,
		gchar *	path_string,
		GtkTreeIter *	iter,
		gpointer	data )

change combo box in classical force field tree model

Parameters

combo	the cell renderer combo box
path_string	the path in the tree model
iter	the tree iter
data	the associated data pointer

Definition at line 2335 of file dlp_field.c.

◆ changed_init_box()

G_MODULE_EXPORT void changed_init_box	(	GtkComboBox *	box,
		gpointer	data )

classical force field change initialization parameter

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 4392 of file dlp_field.c.

◆ changed_mol_box()

G_MODULE_EXPORT void changed_mol_box	(	GtkComboBox *	box,
		gpointer	data )

classical force field assistant change the target molecule for the page

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 1766 of file dlp_field.c.

◆ check_tersoffs()

void check_tersoffs	(	int	id,
		int	key )

extern

check non bonded potential

Parameters

id	potential id
key	potential type

Definition at line 2945 of file dlp_edit.c.

◆ check_to_visualize_properties()

void check_to_visualize_properties ( int pid )

extern

check if it is requried to update rendering

Parameters

pid	the page number in the assistant

Definition at line 766 of file dlp_viz.c.

◆ clean_field()

G_MODULE_EXPORT void clean_field	(	GtkToggleButton *	but,
		gpointer	data )

clean force field data toggle callback GTK3

Parameters

but	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 4225 of file dlp_field.c.

◆ close_the_assistant()

void close_the_assistant ( GtkAssistant * assistant )

classical force field creation close the assistant

Parameters

assistant the target assistant

Definition at line 3918 of file dlp_field.c.

◆ create_classical_force_field()

void create_classical_force_field	(	int	p,
		int	f )

create classical force field prepare the assistant

Parameters

p	the target project id
f	0 = DL-POLY, 1 = LAMMPS

Definition at line 4649 of file dlp_field.c.

◆ create_combo_mol()

GtkWidget * create_combo_mol ( int f )

classical force field create molecule selection combo box

Parameters

f	the type of force field object

Definition at line 2475 of file dlp_field.c.

◆ create_ff_structure()

void create_ff_structure	(	int	ai,
		int	type )

create the classical force field data structure and update widgets

Parameters

ai	how to initialize the force field (0 = atomic species, 1 = total coordination, 2 = partial coordination)
type	the type of force field to create (0 = DL-POLY, 1 = LAMMPS)

Definition at line 4345 of file dlp_field.c.

◆ create_field_list()

void create_field_list	(	GtkWidget *	vbx,
		int	f )

classical force field creation prepare list store selection widgets

Parameters

vbx	the GtkWidget sending the signal
f	the page number

Definition at line 3691 of file dlp_field.c.

◆ create_field_tree()

GtkWidget * create_field_tree ( int f )

classical force field create the list store selection widgets

Parameters

f	the page number / type of field object(s)

Definition at line 3540 of file dlp_field.c.

◆ create_mol_box()

GtkWidget * create_mol_box ( int f )

classical force field create molecule selection widgets

Parameters

f	the type of force field object

Definition at line 3738 of file dlp_field.c.

◆ edit_field_cell()

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

edit cell in the classical force field tree model

Parameters

cell	the GtkCellRendererText sending the signal
path_string	the path in the tree model
new_text	the new string to insert
data	the associated data pointer

Definition at line 3424 of file dlp_field.c.

◆ field_button_event()

void field_button_event	(	GdkEvent *	event,
		double	event_x,
		double	event_y,
		guint	event_button,
		guint	event_type,
		guint32	event_time,
		gpointer	data )

classical force field tree model button event GTK3

Parameters

event	the GdkEvent triggering the signal
event_x	x position
event_y	y position
event_button	event button
event_type	event type
event_time	event time
data	the associated data pointer

Definition at line 3050 of file dlp_field.c.

◆ field_file_has_energy_parameters()

gboolean field_file_has_energy_parameters	(	gboolean	scale,
		int	sca,
		int	scb )

scale all field parameter(s) related to the energy unit

Parameters

scale	scale or not the parameter
sca	initial scale
scb	target scale

Definition at line 1916 of file dlp_field.c.

◆ field_set_color()

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

set renderer color in the classical force field 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 3146 of file dlp_field.c.

◆ field_set_color_and_markup()

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

set renderer color and markup in the classical force field 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 3288 of file dlp_field.c.

◆ field_set_color_and_visible()

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

set renderer color and visibility in the classical force field 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 3305 of file dlp_field.c.

◆ field_set_color_markup_and_visible()

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

set renderer color, markup and visibility in the classical force field 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 3389 of file dlp_field.c.

◆ field_set_color_markup_and_visible_box()

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

set renderer color, markup and visibility in the classical force field 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 3407 of file dlp_field.c.

◆ field_set_markup()

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

set renderer pango markup in the classical force field 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 3204 of file dlp_field.c.

◆ field_set_markup_box()

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

set renderer pango markup in the classical force field 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 3184 of file dlp_field.c.

◆ field_set_visible()

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

set renderer visibility in the classical force field 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 3254 of file dlp_field.c.

◆ field_unselect_all()

void field_unselect_all ( )

extern

unselect all atoms

Definition at line 130 of file dlp_viz.c.

◆ fill_field_body()

void fill_field_body	(	GtkTreeStore *	store,
		int	id )

classical force field fill the tree store with non bonded parameter(s)

Parameters

store	the tree store to fill
id	the type of non bonded interaction

Definition at line 1209 of file dlp_field.c.

◆ fill_field_model()

void fill_field_model	(	GtkTreeStore *	store,
		int	f,
		int	m )

classical force field fill the tree store

Parameters

store	the tree store to fill
f	the type of field object
m	the target field molecule, if any

Definition at line 1264 of file dlp_field.c.

◆ fill_field_struct()

void fill_field_struct	(	GtkTreeStore *	store,
		int	id,
		int	mo )

classical force field fill the tree store with structural element parameter(s)

Parameters

store	the tree store to fill
id	the type of structural element
mo	the id of the target field molecule

Definition at line 1125 of file dlp_field.c.

◆ get_body_element_name()

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

extern

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_field_data_id()

int get_field_data_id	(	int	k,
		gchar *	data )

get classical force field parameter from description string

Parameters

k	the type of field object
data	the target description string

Definition at line 2306 of file dlp_field.c.

◆ get_field_iter_and_edit()

void get_field_iter_and_edit	(	gchar *	path_string,
		gpointer	data )

edit field property in the classical force field tree model

Parameters

path_string	the path in the tree model
data	the associated data pointer

Definition at line 3479 of file dlp_field.c.

◆ get_field_tree_data()

int get_field_tree_data	(	GtkWidget *	tree,
		int	treeid,
		GtkTreePath *	path )

retrieve classical force field data from tree model

Parameters

tree	the GtkWidget sending the signal
treeid	the type of field object
path	the path in the tree model

Definition at line 2279 of file dlp_field.c.

◆ get_is_energy()

void get_is_energy	(	int	i,
		int	l )

get the energy unit linked parameter list

Parameters

i	the type of force field object
l	1 = prepare the associated string description(s), 0 = no description(s)

Definition at line 1812 of file dlp_field.c.

◆ get_num_vdw_max()

int get_num_vdw_max ( )

extern

Get the number of field shell interactions.

Definition at line 1994 of file dlp_edit.c.

◆ hide_show_this_pages()

void hide_show_this_pages	(	int	start,
		int	end,
		int	status,
		int	delta )

classical force field assistant show / hide pages

Parameters

start	starting page id
end	ending page id
status	0 = hide, 1 = show
delta	delta from starting page

Definition at line 4123 of file dlp_field.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.

◆ on_assistant_apply()

void on_assistant_apply	(	GtkAssistant *	assistant,
		gpointer	data )

on classical force field assistant apply - creating the dialog

Parameters

assistant	the GtkAssistant sending the signal
data	the associated data pointer

Definition at line 4614 of file dlp_field.c.

◆ on_assistant_cancel()

G_MODULE_EXPORT void on_assistant_cancel	(	GtkAssistant *	assistant,
		gpointer	data )

classical force field creation cancel assistant

Parameters

assistant	the GtkAssistant sending the signal
data	the associated data pointer

Definition at line 3966 of file dlp_field.c.

◆ on_assistant_cancel_event()

G_MODULE_EXPORT gboolean on_assistant_cancel_event	(	GtkWidget *	assistant,
		GdkEvent *	event,
		gpointer	data )

classical force field creation cancel event callback GTK3

Parameters

assistant	the GtkWidget sending the signal
event	the GdkEvent triggering the signal
data	the associated data pointer

Definition at line 3991 of file dlp_field.c.

◆ on_assistant_close()

G_MODULE_EXPORT void on_assistant_close	(	GtkAssistant *	assistant,
		gpointer	data )

classical force field creation close assistant

Parameters

assistant	the GtkAssistant sending the signal
data	the associated data pointer

Definition at line 4006 of file dlp_field.c.

◆ on_assistant_go_forward()

G_MODULE_EXPORT gint on_assistant_go_forward	(	gint	current_page,
		gpointer	data )

classical force field assistant find the next page to go to

Parameters

current_page	the current page id
data	the associated data pointer

Definition at line 4019 of file dlp_field.c.

◆ on_assistant_prepare()

G_MODULE_EXPORT void on_assistant_prepare	(	GtkAssistant *	assistant,
		GtkWidget *	page,
		gpointer	data )

prepare classical force field assistant pages before display

Parameters

assistant	the GtkAssistant sending the signal
page	the current page
data	the associated data pointer

Definition at line 4075 of file dlp_field.c.

◆ on_field_button_event()

G_MODULE_EXPORT gboolean on_field_button_event	(	GtkWidget *	widget,
		GdkEvent *	event,
		gpointer	data )

classical force field tree model button event callback GTK3

Parameters

widget	the GtkWidget sending the signal
event	the GdkEvent triggering the signal
data	the associated data pointer

Definition at line 3127 of file dlp_field.c.

◆ on_field_row_activated()

G_MODULE_EXPORT void on_field_row_activated	(	GtkTreeView *	treeview,
		GtkTreePath *	path,
		GtkTreeViewColumn *	col,
		gpointer	data )

activating row in the classical force field tree model

Parameters

treeview	the GtkTreeView sending the signal
path	the path in the tree view
col	the column in the tree view
data	the associated data pointer

Definition at line 3528 of file dlp_field.c.

◆ parameters_info()

gchar * parameters_info	(	int	obj,
		int	key,
		gchar **	words,
		float *	data )

prepare classical force field parameter description string

Parameters

obj	the type of field object
key	the formalism key for this type of object
words	the string description lists
data	the value(s) to print

Definition at line 1097 of file dlp_field.c.

◆ pmf_set_color_and_visible()

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

set renderer color and visibility in the classical force field mean force potential 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 3341 of file dlp_field.c.

◆ pop_add()

gchar * pop_add ( int i )

get add string label

Parameters

i	the type of element to add

Definition at line 2689 of file dlp_field.c.

◆ pop_edit()

gchar * pop_edit ( int i )

get edit string label

Parameters

i	the type of element to edit

Definition at line 2667 of file dlp_field.c.

◆ pop_info()

gchar * pop_info	(	int	i,
		int	id )

get popup information message

Parameters

i	the type of element
id	the id number of the element

Definition at line 2505 of file dlp_field.c.

◆ pop_remove()

gchar * pop_remove ( int i )

get remove string label

Parameters

i	the type of element to remove

Definition at line 2703 of file dlp_field.c.

◆ pop_up_field_context_menu()

void pop_up_field_context_menu	(	int	row_id,
		GtkWidget *	widget,
		GdkEvent *	event,
		gpointer	data )

classical force field tree model popup menu GTK3

Parameters

row_id	the row id in the tree model
widget	the target tree model
event	the GdkEvent triggering the signal
data	the associated data pointer

Definition at line 2796 of file dlp_field.c.

◆ print_all_field_struct()

void print_all_field_struct	(	field_molecule *	mol,
		int	str )

extern

print all field structural element(s)

Parameters

mol	the target field molecule
str	the type of structural element

Definition at line 195 of file dlp_print.c.

◆ print_lammps_atom_file()

void print_lammps_atom_file ( GtkTextBuffer * buf )

extern

print LAMMPS atom file

Parameters

buf	the GtkTextBuffer to print into

Definition at line 619 of file la_print.c.

◆ prop_set_color_and_visible()

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

set renderer color and visibility in the classical force field structural property 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 3322 of file dlp_field.c.

◆ remove_classical_assistant_pages()

void remove_classical_assistant_pages ( )

classical force field creation remove assistant pages

Definition at line 4143 of file dlp_field.c.

◆ restore_ogl_selection()

void restore_ogl_selection ( glwin * view )

extern

restore a saved atom selection

Parameters

view	the glwin to restore the selection to

Definition at line 218 of file calc.c.

◆ rig_set_color_and_visible()

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

set renderer color and visibility in the classical force field rigid constraint(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 3369 of file dlp_field.c.

◆ run_changed_energy_unit()

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

change the classical force field energy unit - running the dialog

Parameters

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

Definition at line 2047 of file dlp_field.c.

◆ run_clean_field()

G_MODULE_EXPORT void run_clean_field	(	GtkDialog *	dial,
		gint	response_id,
		gpointer	data )

clean force field data - running the dialog

Parameters

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

Definition at line 4164 of file dlp_field.c.

◆ run_on_assistant_apply()

G_MODULE_EXPORT void run_on_assistant_apply	(	GtkDialog *	info,
		gint	response_id,
		gpointer	data )

on classical force field assistant apply - running the dialog GTK3

Parameters

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

Definition at line 4522 of file dlp_field.c.

◆ select_field_action()

G_MODULE_EXPORT void select_field_action	(	GtkToggleButton *	but,
		gpointer	data )

select force field creation option toggle callback GTK3

Parameters

but	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 4258 of file dlp_field.c.

◆ set_field_label()

gchar * set_field_label	(	int	f,
		int	m )

prepare classical force field description string

Parameters

f	the type of field object(s)
m	the field molecule id, if any

Definition at line 1632 of file dlp_field.c.

◆ set_mol_num_label()

void set_mol_num_label ( )

classical force field prepare the molecule information widget

Definition at line 1045 of file dlp_field.c.

◆ set_nbd_but_sensitive()

gboolean set_nbd_but_sensitive ( int nbid )

adjust non bonded interaction button sensitivity

Parameters

nbid	the type of non bonded interaction

Definition at line 1602 of file dlp_field.c.

◆ setup_cs_labels()

void setup_cs_labels ( int i )

classical force field prepare the core-shell description strings

Parameters

i	the energy unit id

Definition at line 1067 of file dlp_field.c.

◆ show_force_field_preview()

G_MODULE_EXPORT void show_force_field_preview	(	GtkButton *	but,
		gpointer	data )

show classical force field input files preview

Parameters

but	the GtkButton sending the signal
data	the associated data pointer

Definition at line 4448 of file dlp_field.c.

◆ struct_id()

int struct_id ( int f )

number of atoms in a structural element

Parameters

f	the type of structural element

Definition at line 999 of file dlp_field.c.

◆ tersoff_question()

gboolean tersoff_question ( )

extern

change Tersoff potential ?

Definition at line 663 of file dlp_edit.c.

◆ to_edit_field_prop()

G_MODULE_EXPORT void to_edit_field_prop	(	GtkCellRenderer *	cell,
		GtkCellEditable *	editable,
		gchar *	path_string,
		gpointer	data )

to edit data in the classical force field tree model

Parameters

cell	the GtkTreeView sending the signal
editable	the editable
path_string	the path in the tree model
data	the associated data pointer

Definition at line 3512 of file dlp_field.c.

◆ to_select_atom_id_from_fied_molecule()

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

create new field atom from field atom popup menu callback

Parameters

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

Definition at line 2719 of file dlp_field.c.

◆ toggle_field_params()

G_MODULE_EXPORT void toggle_field_params	(	GtkToggleButton *	but,
		gpointer	data )

change classical force field parameter toggle callback GTK3

Parameters

but	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 1575 of file dlp_field.c.

◆ update_field_trees()

void update_field_trees ( )

classical force field assistant update all tree models

Definition at line 1782 of file dlp_field.c.

◆ vbox_field()

GtkWidget * vbox_field ( int f )

classical force field create page option widgets

Parameters

f	the page number

Definition at line 3755 of file dlp_field.c.

◆ vbox_init()

GtkWidget * vbox_init ( int p )

classical force field assistant prepare the field object configuration widgets

Parameters

p	the type of field object

Definition at line 2186 of file dlp_field.c.

Variable Documentation

◆ actel

int actel

Definition at line 2495 of file dlp_field.c.

◆ afp_init

gboolean afp_init[MAXDATC+MAXDATA]

Initial value:

Definition at line 905 of file dlp_field.c.

◆ append_pages

gboolean append_pages

Definition at line 135 of file dlp_field.c.

◆ assist_init

gboolean assist_init

Definition at line 3907 of file dlp_field.c.

◆ atom_init

int atom_init = PARTIAL_COORD_AND_SPEC

Definition at line 950 of file dlp_field.c.

◆ aview

GtkWidget* aview

Definition at line 970 of file dlp_field.c.

◆ col_type

GType col_type[MAXDATA][12]

Initial value:

= {{G_TYPE_INT, G_TYPE_STRING, G_TYPE_INT, G_TYPE_STRING, G_TYPE_INT, G_TYPE_INT, G_TYPE_BOOLEAN, G_TYPE_BOOLEAN, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT},                
                               {G_TYPE_INT, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_INT, G_TYPE_INT, G_TYPE_BOOLEAN, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT},              
                               {G_TYPE_INT, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_FLOAT, G_TYPE_FLOAT, G_TYPE_BOOLEAN, G_TYPE_BOOLEAN, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT},      
                               {G_TYPE_INT, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_FLOAT, G_TYPE_FLOAT, G_TYPE_BOOLEAN, G_TYPE_BOOLEAN, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT},            
                               {G_TYPE_INT, G_TYPE_FLOAT, G_TYPE_FLOAT, G_TYPE_INT, G_TYPE_INT, G_TYPE_FLOAT, G_TYPE_BOOLEAN, G_TYPE_BOOLEAN, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT},                
                               {G_TYPE_INT, G_TYPE_INT, G_TYPE_STRING, G_TYPE_BOOLEAN, G_TYPE_BOOLEAN, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT},                   
                               {G_TYPE_INT, G_TYPE_STRING, G_TYPE_BOOLEAN, G_TYPE_BOOLEAN, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT},             
                               {G_TYPE_INT, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_INT, G_TYPE_STRING, G_TYPE_BOOLEAN, G_TYPE_BOOLEAN, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT},       
                               {G_TYPE_INT, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_INT, G_TYPE_STRING, G_TYPE_BOOLEAN, G_TYPE_BOOLEAN, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT},       
                               {G_TYPE_INT, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_INT, G_TYPE_STRING, G_TYPE_BOOLEAN, G_TYPE_BOOLEAN, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_INT, G_TYPE_INT},    
                               {G_TYPE_INT, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_INT, G_TYPE_STRING, G_TYPE_BOOLEAN, G_TYPE_BOOLEAN, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_INT, G_TYPE_INT},    
                               {G_TYPE_INT, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_INT, G_TYPE_STRING, G_TYPE_BOOLEAN, G_TYPE_BOOLEAN, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_INT}, 
                               {G_TYPE_INT, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_INT, G_TYPE_STRING, G_TYPE_BOOLEAN, G_TYPE_BOOLEAN, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_INT}, 
                               {G_TYPE_INT, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_INT, G_TYPE_STRING, G_TYPE_BOOLEAN, G_TYPE_BOOLEAN, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_INT}, 
                               {G_TYPE_INT, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_INT, G_TYPE_STRING, G_TYPE_BOOLEAN, G_TYPE_BOOLEAN, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_INT}, 
                               {G_TYPE_INT, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_BOOLEAN, G_TYPE_BOOLEAN, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT},          
                               {G_TYPE_INT, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_BOOLEAN, G_TYPE_BOOLEAN, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT},          
                               {G_TYPE_INT, G_TYPE_STRING, G_TYPE_BOOLEAN, G_TYPE_BOOLEAN, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT},             
                               {G_TYPE_INT, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_BOOLEAN, G_TYPE_BOOLEAN, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT},       
                               {G_TYPE_INT, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_BOOLEAN, G_TYPE_BOOLEAN, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT},    
                               {G_TYPE_INT, G_TYPE_BOOLEAN, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT, G_TYPE_INT}}

Definition at line 856 of file dlp_field.c.

◆ combo_mol

GtkWidget* combo_mol[MOLIMIT-1]

Definition at line 944 of file dlp_field.c.

◆ cs_label

GtkWidget* cs_label[2]

Definition at line 971 of file dlp_field.c.

◆ ctitle

gchar* ctitle[MAXDATA][12]

Initial value:

={{"Id", "Name", "Multiplicity", "Chemistry", "Atom(s)", "Species", "Viz. 3D", "Viz. Atom num."},                           
                              {"Id", "Name", "Element", "Mass", "Charge", "Frozen", "Atom(s)", "Viz. 3D"},                                              
                              {"Id", "Core Id", "Shell", "Masse", "Charge", "k2 (1)", "k4 (2)", "Viz. 3D", "Use (3)"},                                  
                              {"Id", "At.1 Id", "At.2 Id", "Length [Å]", "av. d [Å] (1)", "Viz. 3D", "Use (2)"},                                        
                              {"Id", "Length [Å]", "av. d12 [Å] (1)", "Unit Id", "At. Id", "Weight (2)", "Viz. 3D", "Use (3)"},                         
                              {"Id", "Atom(s) in unit", "List of atom(s)", "Viz. 3D", "Use(1)"},                                                        
                              {"Id", "Atom Id", "Viz. 3D", "Use (1)", "Potential"},                                                                     
                              {"Id", "At.1", "At.2", "Bond(s)", "av. d [Å] (1)", "Viz. 3D", "Use (2)", "Potential (3)"},                                
                              {"Id", "At.1", "At.2", "Bond restraint(s)", "av. d [Å] (1)", "Viz. 3D", "Use (2)", "Potential (3)"},                      
                              {"Id", "At.1", "At.2", "At.3", "Angle(s)", "av. θ [°] (1)", "Viz. 3D", "Use (2)", "Potential (3)"},                       
                              {"Id", "At.1", "At.2", "At.3", "Angle restraint(s)", "av. θ [°] (1)", "Viz. 3D", "Use (2)", "Potential (3)"},             
                              {"Id", "At.1", "At.2", "At.3", "At.4", "Dihedral(s)", "av. ϕ [°] (1)", "Viz. 3D", "Use (2)", "Potential (3)"},            
                              {"Id", "At.1", "At.2", "At.3", "At.4", "Torsional restraint(s)", "av. ϕ [°] (1)", "Viz. 3D", "Use (2)", "Potential (3)"}, 
                              {"Id", "At.1", "At.2", "At.3", "At.4", "Improper(s)", "av. ϕ [°] (1)", "Viz. 3D", "Use (2)", "Potential (3)"},            
                              {"Id", "At.1", "At.2", "At.3", "At.4", "Inversion(s)", "av. ϕ [°] (1)", "Viz. 3D", "Use (2)", "Potential (3)"},           
                              {"Id", "Spec.1", "Spec.2", "Viz. 3D", "Use (1)", "VdW potential"},                                                        
                              {"Id", "At.1", "At.2", "Viz. 3D", "Use (1)", "Metal potential"},                                                          
                              {"Id", "At.", "Viz. 3D", "Use (1)", "Tersoff Pot."},                                                                      
                              {"Id", "At.1", "At.2*", "At.3", "Viz. 3D", "Use (1)", "Three-body Pot."},                                                 
                              {"Id", "At.1*", "At.2", "At.3", "At.4", "Viz. 3D", "Use (1)", "Four-body Pot."},                                          
                              {"Id", "Use (1)", "Field type"}}

Definition at line 834 of file dlp_field.c.

◆ cwin

GtkWidget* cwin = NULL

Definition at line 973 of file dlp_field.c.

◆ elemts

gchar* elemts[MAXDATA]

Initial value:

= {"molecule",
                           "atom",
                           "core-shell unit",
                           "constraint bond",
                           "mean force potential",
                           "rigid unit",
                           "tethering potential",
                           "flexible chemical bond",
                           "bond restraint",
                           "bond angle",
                           "angular restraint",
                           "dihedral angle",
                           "torsional restraint",
                           "improper angle",
                           "inversion angle",
                           "van der Waals potential",
                           "metal potential",
                           "Tersoff Potential",
                           "three-body potential",
                           "four-body potential",
                           "external field"}

Definition at line 163 of file dlp_field.c.

◆ enbox

GtkWidget* enbox

Definition at line 976 of file dlp_field.c.

◆ example

model example

Definition at line 1038 of file dlp_field.c.

◆ extra_vbox

GtkWidget* extra_vbox[2]

extern

Definition at line 575 of file dlp_control.c.

◆ felemts

gchar* felemts[MAXDATA+1]

Initial value:

= {"Energy unit",
                              "Molecule",
                              "Atom",
                              "Core-shell unit",
                              "Constraint bond",
                              "Mean force potential",
                              "Rigid unit",
                              "Tethering potential",
                              "Flexible chemical bond",
                              "Bond restraint",
                              "Bond angle",
                              "Angular restraint",
                              "Dihedral angle",
                              "Torsional restraint",
                              "Improper angle",
                              "Inversion angle",
                              "van der Waals potential",
                              "Metal potential",
                              "Tersoff Potential",
                              "Three-body potential",
                              "Four-body potential",
                              "External field"}

Definition at line 140 of file dlp_field.c.

◆ fetypes

int fetypes[2][16]

Initial value:

= {{DL_ENERGY, DL_TETH, DL_BONDS, DL_BONDS, DL_ANGLES, DL_ANGLES, DL_DIHEDRAL, DL_DIHEDRAL, DL_DIHEDRAL, DL_INVERS, DL_VDW, DL_METALS, DL_TERSOFFS, DL_THREEBODY, DL_FOURBODY, DL_EXTERNAL},

{LA_ENERGY, LA_TETH, LA_BONDS, 1, LA_ANGLES, 1, LA_DIHEDRAL, 1, LA_DIHEDRAL, LA_INVERS, LA_VDW, LA_METALS, LA_TERSOFFS, LA_THREEBODY, LA_FOURBODY, LA_EXTERNAL}}

DL_METALS

#define DL_METALS

Definition dlp_field.h:50

LA_INVERS

#define LA_INVERS

Definition dlp_field.h:60

DL_ENERGY

#define DL_ENERGY

Definition dlp_field.h:43

DL_DIHEDRAL

#define DL_DIHEDRAL

Definition dlp_field.h:46

LA_VDW

#define LA_VDW

Definition dlp_field.h:62

DL_TERSOFFS

#define DL_TERSOFFS

Definition dlp_field.h:51

LA_ENERGY

#define LA_ENERGY

Definition dlp_field.h:56

LA_EXTERNAL

#define LA_EXTERNAL

Definition dlp_field.h:67

LA_FOURBODY

#define LA_FOURBODY

Definition dlp_field.h:66

DL_BONDS

#define DL_BONDS

Definition dlp_field.h:44

DL_ANGLES

#define DL_ANGLES

Definition dlp_field.h:45

LA_THREEBODY

#define LA_THREEBODY

Definition dlp_field.h:65

LA_METALS

#define LA_METALS

Definition dlp_field.h:63

DL_FOURBODY

#define DL_FOURBODY

Definition dlp_field.h:53

LA_BONDS

#define LA_BONDS

Definition dlp_field.h:57

DL_TETH

#define DL_TETH

Definition dlp_field.h:48

DL_EXTERNAL

#define DL_EXTERNAL

Definition dlp_field.h:54

DL_VDW

#define DL_VDW

Definition dlp_field.h:49

DL_INVERS

#define DL_INVERS

Definition dlp_field.h:47

LA_DIHEDRAL

#define LA_DIHEDRAL

Definition dlp_field.h:59

DL_THREEBODY

#define DL_THREEBODY

Definition dlp_field.h:52

LA_ANGLES

#define LA_ANGLES

Definition dlp_field.h:58

LA_TETH

#define LA_TETH

Definition dlp_field.h:61

LA_TERSOFFS

#define LA_TERSOFFS

Definition dlp_field.h:64

Definition at line 286 of file dlp_field.c.

◆ feunit_angle

int feunit_angle[2][FANGLES][FANGLES_P]

Definition at line 411 of file dlp_field.c.

◆ feunit_bond

int feunit_bond[2][FBONDS][FBONDS_P]

Definition at line 339 of file dlp_field.c.

◆ feunit_dihedral

int feunit_dihedral[2][FDIHEDRAL][FDIHEDRAL_P]

Initial value:

= {{{1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
                                                   {1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
                                                   {1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
                                                   {1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0},
                                                   {1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
                                                   {1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
                                                   {1, 1, 1, 1, 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},
                                                   {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, 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}},
                                                  {{1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
                                                   {1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
                                                   {1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
                                                   {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
                                                   {0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0},
                                                   {1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
                                                   {1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0},
                                                   {1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0},
                                                   {0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0},
                                                   {1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0},
                                                   {1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
                                                   {0, 1, 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, 0, 0}}}

Definition at line 479 of file dlp_field.c.

◆ feunit_fbd

int feunit_fbd[2][FFOURBODY][FFOURBODY_P]

Initial value:

= {{{1, 0, 0},
                                              {1, 0, 0},
                                              {1, 0, 0}},
                                             {{1, 0, 0},
                                              {1, 0, 0},
                                              {1, 0, 0}}}

Definition at line 769 of file dlp_field.c.

◆ feunit_fext

int feunit_fext[2][FEXTERNAL][FEXTERNAL_P]

Initial value:

= {{{1, 1, 1, 0, 0, 0},
                                               {1, 0, 0, 0, 0, 0},
                                               {1, 0, 0, 0, 0, 0},
                                               {1, 1, 1, 0, 0, 0},
                                               {1, 1, 1, 0, 0, 0},
                                               {1, 0, 0, 0, 0, 0},
                                               {1, 0, 0, 0, 0, 0},
                                               {0, 0, 1, 0, 0, 0},
                                               {0, 0, 1, 0, 0, 0},
                                               {0, 0, 1, 0, 0, 0},
                                               {0, 0, 1, 0, 0, 0},
                                               {1, 1, 1, 0, 0, 0},
                                               {0, 0, 0, 0, 1, 0}},
                                              {{1, 1, 1, 0, 0, 0},
                                               {1, 0, 0, 0, 0, 0},
                                               {1, 0, 0, 0, 0, 0},
                                               {1, 1, 1, 0, 0, 0},
                                               {1, 1, 1, 0, 0, 0},
                                               {1, 0, 0, 0, 0, 0},
                                               {1, 0, 0, 0, 0, 0},
                                               {0, 0, 1, 0, 0, 0},
                                               {0, 0, 1, 0, 0, 0},
                                               {0, 0, 1, 0, 0, 0},
                                               {0, 0, 1, 0, 0, 0},
                                               {1, 1, 1, 0, 0, 0},
                                               {0, 0, 0, 0, 1, 0}}}

Definition at line 803 of file dlp_field.c.

◆ feunit_inversion

int feunit_inversion[2][FINVERS][FINVERS_P]

Initial value:

= {{{1, 0, 0},
                                                {1, 0, 0},
                                                {1, 0, 0},
                                                {1, 0, 0},
                                                {1, 1, 0},
                                                {0, 0, 0}},
                                               {{1, 0, 0},
                                                {1, 0, 0},
                                                {1, 0, 0},
                                                {1, 0, 0},
                                                {1, 1, 0},
                                                {0, 0, 0}}}

Definition at line 535 of file dlp_field.c.

◆ feunit_met

int feunit_met[2][FMETALS][FMETALS_P]

Initial value:

= {{{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, 0, 0, 0, 0, 0, 0, 0},
                                          {0, 0, 0, 0, 1, 0, 1, 0, 0},
                                          {0, 0, 0, 0, 0, 0, 1, 0, 1},
                                          {1, 0, 0, 0, 0, 0, 0, 0, 0},
                                          {1, 0, 0, 1, 0, 0, 0, 0, 0},
                                          {1, 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, 0, 0, 0, 0, 0, 0},
                                          {0, 0, 0, 0, 0, 0, 0, 0, 0},
                                          {0, 0, 0, 0, 1, 0, 1, 0, 0},
                                          {0, 0, 0, 0, 0, 0, 1, 0, 1},
                                          {1, 0, 0, 0, 0, 0, 0, 0, 0},
                                          {1, 0, 0, 1, 0, 0, 0, 0, 0},
                                          {1, 0, 0, 0, 0, 0, 0, 0, 0}}}

Definition at line 707 of file dlp_field.c.

◆ feunit_tbd

int feunit_tbd[2][FTHREEBODY][FTHREEBODY_P]

Initial value:

= {{{1, 0, 0, 0, 0},
                                                {1, 0, 0, 0, 0},
                                                {1, 0, 0, 0, 0},
                                                {1, 0, 0, 0, 0},
                                                {1, 0, 0, 0, 0},
                                                {1, 0, 0, 0, 0}},
                                               {{1, 0, 0, 0, 0},
                                                {1, 0, 0, 0, 0},
                                                {1, 0, 0, 0, 0},
                                                {1, 0, 0, 0, 0},
                                                {1, 0, 0, 0, 0},
                                                {1, 0, 0, 0, 0}}}

Definition at line 749 of file dlp_field.c.

◆ feunit_ters

int feunit_ters[2][FTERSOFFS][FTERSOFFS_P]

Initial value:

= {{{1, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
                                               {1, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}},
                                              {{1, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
                                               {1, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}}}

Definition at line 731 of file dlp_field.c.

◆ feunit_teth

int feunit_teth[2][FTETH][FTETH_P]

Initial value:

= {{{1, 0, 0},
                                       {1, 0, 0},
                                       {1, 0, 0}},
                                      {{0, 0, 0},
                                       {0, 0, 0},
                                       {0, 0, 0}}}

Definition at line 299 of file dlp_field.c.

◆ feunit_vdw

int feunit_vdw[2][FVDW][FVDW_P]

Definition at line 645 of file dlp_field.c.

◆ ff_but

GtkWidget* ff_but[19]

Definition at line 977 of file dlp_field.c.

◆ fibox

GtkWidget* fibox[MAXDATC+MAXDATA+2]

Definition at line 975 of file dlp_field.c.

◆ field_a

int field_a[MAXDATA] = { 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0}

Definition at line 832 of file dlp_field.c.

◆ field_assistant

GtkWidget* field_assistant

Definition at line 940 of file dlp_field.c.

◆ field_col

GtkTreeViewColumn* field_col[MAXDATA][11]

Definition at line 941 of file dlp_field.c.

◆ field_color

gboolean field_color = FALSE

Definition at line 980 of file dlp_field.c.

◆ field_i_box

GtkWidget* field_i_box[2]

Definition at line 3901 of file dlp_field.c.

◆ field_i_combo

GtkWidget* field_i_combo[2]

Definition at line 3904 of file dlp_field.c.

◆ field_i_fixed

GtkWidget* field_i_fixed[2]

Definition at line 3903 of file dlp_field.c.

◆ field_i_lab

GtkWidget* field_i_lab[2]

Definition at line 3902 of file dlp_field.c.

◆ field_i_obj

GtkWidget* field_i_obj[2]

Definition at line 3905 of file dlp_field.c.

◆ field_i_prep

GtkWidget* field_i_prep[2]

Definition at line 3900 of file dlp_field.c.

◆ field_init

gchar* field_init[3]

Initial value:

={"Atomic species as field atom(s)",
                       "Atomic species and total coordination(s) as field atom(s)",
                       "Atomic species and partial coordination(s) as field atom(s)"}

Definition at line 4332 of file dlp_field.c.

◆ field_iter

GtkTreeIter field_iter

Definition at line 948 of file dlp_field.c.

◆ field_label

GtkWidget* field_label[MAXDATA]

Definition at line 946 of file dlp_field.c.

◆ field_model

GtkTreeStore* field_model[MAXDATA]

Definition at line 947 of file dlp_field.c.

◆ field_object

int field_object = FALSE

Definition at line 979 of file dlp_field.c.

◆ field_pop_actions

GSimpleActionGroup* field_pop_actions = NULL

Definition at line 2724 of file dlp_field.c.

◆ field_renderer

GtkCellRenderer* field_renderer[MAXDATA][11]

Definition at line 942 of file dlp_field.c.

◆ field_s

int field_s[MAXDATA] = {650, 520, 520, 500, 600, 450, 600, 720, 720, 720, 720, 720, 720, 720, 720, 720, 720, 720, 720, 720, 720}

Definition at line 831 of file dlp_field.c.

◆ field_tree

GtkWidget* field_tree[MAXDATA]

Definition at line 945 of file dlp_field.c.

◆ field_v

int field_v[MAXDATA] = { 8, 8, 9, 7, 8, 5, 5, 8, 8, 9, 9, 10, 10, 10, 10, 6, 6, 5, 7, 8, 3}

Definition at line 830 of file dlp_field.c.

◆ fkeysw

gchar* fkeysw[2][16][21]

Definition at line 185 of file dlp_field.c.

◆ fnames

gchar* fnames[2][16][21]

Definition at line 218 of file dlp_field.c.

◆ fntypes

int fntypes[2][15]

Initial value:

= {{DL_TETH_P, DL_BONDS_P, DL_BONDS_P, DL_ANGLES_P, DL_ANGLES_P, DL_DIHEDRAL_P, DL_DIHEDRAL_P, DL_DIHEDRAL_P, DL_INVERS_P, DL_VDW_P, DL_METALS_P, DL_TERSOFFS_P, DL_THREEBODY_P, DL_FOURBODY_P, DL_EXTERNAL_P},

{LA_TETH_P, LA_BONDS_P, LA_BONDS_P, LA_ANGLES_P, LA_ANGLES_P, LA_DIHEDRAL_P, LA_DIHEDRAL_P, LA_DIHEDRAL_P, LA_INVERS_P, LA_VDW_P, LA_METALS_P, LA_TERSOFFS_P, LA_THREEBODY_P, LA_FOURBODY_P, LA_EXTERNAL_P}}

LA_BONDS_P

#define LA_BONDS_P

Definition dlp_field.h:93

DL_METALS_P

#define DL_METALS_P

Definition dlp_field.h:87

DL_TETH_P

#define DL_TETH_P

Definition dlp_field.h:85

LA_TERSOFFS_P

#define LA_TERSOFFS_P

Definition dlp_field.h:100

DL_BONDS_P

#define DL_BONDS_P

Definition dlp_field.h:81

DL_INVERS_P

#define DL_INVERS_P

Definition dlp_field.h:84

DL_VDW_P

#define DL_VDW_P

Definition dlp_field.h:86

DL_DIHEDRAL_P

#define DL_DIHEDRAL_P

Definition dlp_field.h:83

LA_FOURBODY_P

#define LA_FOURBODY_P

Definition dlp_field.h:102

DL_EXTERNAL_P

#define DL_EXTERNAL_P

Definition dlp_field.h:91

DL_FOURBODY_P

#define DL_FOURBODY_P

Definition dlp_field.h:90

LA_ANGLES_P

#define LA_ANGLES_P

Definition dlp_field.h:94

DL_THREEBODY_P

#define DL_THREEBODY_P

Definition dlp_field.h:89

LA_DIHEDRAL_P

#define LA_DIHEDRAL_P

Definition dlp_field.h:95

LA_INVERS_P

#define LA_INVERS_P

Definition dlp_field.h:96

DL_TERSOFFS_P

#define DL_TERSOFFS_P

Definition dlp_field.h:88

LA_EXTERNAL_P

#define LA_EXTERNAL_P

Definition dlp_field.h:103

LA_METALS_P

#define LA_METALS_P

Definition dlp_field.h:99

LA_TETH_P

#define LA_TETH_P

Definition dlp_field.h:97

LA_THREEBODY_P

#define LA_THREEBODY_P

Definition dlp_field.h:101

DL_ANGLES_P

#define DL_ANGLES_P

Definition dlp_field.h:82

LA_VDW_P

#define LA_VDW_P

Definition dlp_field.h:98

Definition at line 289 of file dlp_field.c.

◆ fvalues

int fvalues[2][15][21]

Initial value:

= {{{ 1, 2, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},  
                           { 2, 3, 2, 2, 3, 4, 3, 1, 3, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},  
                           { 2, 3, 2, 2, 3, 4, 3, 1, 3, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},  
                           { 2, 4, 3, 4, 4, 4, 2, 3, 4, 3, 3, 6, 2, 4, 0, 0, 0, 0, 0, 0, 0},  
                           { 2, 4, 3, 4, 4, 4, 2, 3, 4, 3, 3, 6, 2, 4, 0, 0, 0, 0, 0, 0, 0},  
                           { 3, 2, 2, 3, 1, 1, 5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},  
                           { 3, 2, 2, 3, 1, 1, 5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},  
                           { 3, 2, 2, 3, 1, 1, 5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},  
                           { 2, 2, 1, 3, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},  
                           { 2, 2, 3, 4, 3, 5, 2, 5, 3, 3, 2, 2, 4, 3, 2, 7, 7, 3, 4, 3, 0},  
                           { 0, 0, 0, 0, 7, 9, 5, 5, 5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},  
                           {11,16, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},  
                           { 2, 3, 4, 4, 4, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},  
                           { 2, 2, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},  
                           { 3, 2, 2, 3, 3, 4, 3, 3, 5, 5, 5, 4, 6, 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},  
                           { 2, 4, 4, 5, 2, 3, 3, 2, 3, 3, 3, 3, 3, 5, 2, 2, 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},  
                           { 2, 4, 4, 4, 1, 3, 2, 3, 2, 3, 2, 6, 2, 4, 3, 2, 4, 2, 2, 0, 0},  
                           { 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},  
                           { 3, 4, 4, 6, 4, 3, 3, 5, 2, 4, 2,11, 2, 2, 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},  
                           { 2, 2, 2, 3, 2, 2, 5, 2, 2, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},  
                           { 2, 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, 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, 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, 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, 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, 0}}}

Definition at line 255 of file dlp_field.c.

◆ fvars_angle

char* fvars_angle[2][FANGLES][FANGLES_P]

Definition at line 372 of file dlp_field.c.

◆ fvars_bond

char* fvars_bond[2][FBONDS][FBONDS_P]

Definition at line 306 of file dlp_field.c.

◆ fvars_dihedral

char* fvars_dihedral[2][FDIHEDRAL][FDIHEDRAL_P]

Initial value:

= {{{"A", "δ", "m", " ", " ", " ", " ", " ", " ", " ", " "},
                                                     {"k", "ϕ<sub>0</sub>", " ", " ", " ", " ", " ", " ", " ", " ", " "},
                                                     {"k", "ϕ<sub>0</sub>", " ", " ", " ", " ", " ", " ", " ", " ", " "},
                                                     {"A<sub>1</sub>", "A<sub>2</sub>", "A<sub>3</sub>", " ", " ", " ", " ", " ", " ", " ", " "},
                                                     {"A", " ", " ", " ", " ", " ", " ", " ", " ", " ", " "},
                                                     {"A", " ", " ", " ", " ", " ", " ", " ", " ", " ", " "},
                                                     {"A<sub>0</sub>", "A<sub>1</sub>", "A<sub>2</sub>", "A<sub>3</sub>", "ϕ<sub>0</sub>", " ", " ", " ", " ", " ", " "},
                                                     {" ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " "},
                                                     {" ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " "},
                                                     {" ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " "},
                                                     {" ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " "},
                                                     {" ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " "},
                                                     {" ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " "},
                                                     {" ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " "}},
                                                    {{"U<sub>min</sub>", "θ<sub>0</sub>", "a", " ", " ", " ", " ", " ", " ", " ", " "},
                                                     {"K", "n", "d", "weighting factor", " ", " ", " ", " ", " ", " ", " "},
                                                     {"K", "n", "d", "weighting factor", " ", " ", " ", " ", " ", " ", " "},
                                                     {"E<sub>d</sub>", "E<sub>mbt</sub>", "E<sub>ebt</sub>", "E<sub>at</sub>", "E<sub>aat</sub>", "E<sub>bb13</sub>", " ", " ", " ", " ", " "},
                                                     {"m", "K", "n", "d", " ", " ", " ", " ", " ", " ", " "},
                                                     {"K", "d", "n", " ", " ", " ", " ", " ", " ", " ", " "},
                                                     {"A", "B", "C", " ", " ", " ", " ", " ", " ", " ", " "},
                                                     {"A<sub>1</sub>", "A<sub>2</sub>", "A<sub>3</sub>", "A<sub>4</sub>", "A<sub>5</sub>", " ", " ", " ", " ", " ", " "},
                                                     {"n", "A", " ", " ", " ", " ", " ", " ", " ", " ", " "},
                                                     {"K<sub>1</sub>", "K<sub>2</sub>", "K<sub>3</sub>", "K<sub>4</sub>", " ", " ", " ", " ", " ", " ", " "},
                                                     {"K", "ϕ<sub>0</sub>", " ", " ", " ", " ", " ", " ", " ", " ", " "},
                                                     {"n", "C", "K", "a", "u", "L", "b", "v", "M", "c", "w"},
                                                     {"Interpolation style", "Dihedrals", " ", " ", " ", " ", " ", " ", " ", " ", " "},
                                                     {"Interpolation style", "Dihedrals", " ", " ", " ", " ", " ", " ", " ", " ", " "}}}

Definition at line 450 of file dlp_field.c.

◆ fvars_fbd

char* fvars_fbd[2][FFOURBODY][FFOURBODY_P]

Initial value:

= {{{"k", "ϕ<sub>0</sub>", " "},
                                                {"k", "ϕ<sub>0</sub>", " "},
                                                {"A", " ", " "}},
                                               {{"k", "ϕ<sub>0</sub>", " "},
                                                {"k", "ϕ<sub>0</sub>", " "},
                                                {"A", " ", " "}}}

Definition at line 762 of file dlp_field.c.

◆ fvars_fext

char* fvars_fext[2][FEXTERNAL][FEXTERNAL_P]

Initial value:

= {{{"E<sub>x</sub>", "E<sub>y</sub>", "E<sub>z</sub>", " ", " ", " "},
                                                 {"A", "n", " ", " ", " ", " "},
                                                 {"A", "z<sub>0</sub>", " ", " ", " ", " "},
                                                 {"G<sub>x</sub>", "G<sub>y</sub>", "G<sub>z</sub>", " ", " ", " "},
                                                 {"H<sub>x</sub>", "H<sub>y</sub>", "H<sub>z</sub>", " ", " ", " "},
                                                 {"A", "R<sub>0</sub>", "n", "R<sub>cut</sub>", " ", " "},
                                                 {"A", "z<sub>0</sub>", "p", " ", " ", " "},
                                                 {"i<sub>ind</sub><sup>glob</sup>", "j<sub>ind</sub><sup>glob</sup>", "P<sup>in</sup><sub>k-atom</sub>", " ", " ", " "},
                                                 {"i<sub>ind</sub><sup>glob</sup>", "j<sub>ind</sub><sup>glob</sup>", "k", "z<sub>mn</sub>", "z<sub>mx</sub>", " "},
                                                 {"i<sub>ind</sub><sup>glob</sup>", "j<sub>ind</sub><sup>glob</sup>", "k", "z<sub>mn</sub>", "z<sub>mx</sub>", " "},
                                                 {"i<sub>ind</sub><sup>glob</sup>", "j<sub>ind</sub><sup>glob</sup>", "k", "z<sub>mn</sub>", "z<sub>mx</sub>", " "},
                                                 {"E<sub>x</sub>", "E<sub>y</sub>", "E<sub>z</sub>", "ω<sup>in</sup><sub>ps<sup>-1</sup></sub>", " ", " "},
                                                 {"i<sub>gid</sub><sup>A</sup>", "j<sub>gid</sub><sup>A</sup>", "k", "i<sub>gid</sub><sup>B</sup>", "j<sub>gid</sub><sup>B</sup>", "R<sub>0</sub>"}},
                                                {{"E<sub>x</sub>", "E<sub>y</sub>", "E<sub>z</sub>", " ", " ", " "},
                                                 {"A", "n", " ", " ", " ", " "},
                                                 {"A", "z<sub>0</sub>", " ", " ", " ", " "},
                                                 {"G<sub>x</sub>", "G<sub>y</sub>", "G<sub>z</sub>", " ", " ", " "},
                                                 {"H<sub>x</sub>", "H<sub>y</sub>", "H<sub>z</sub>", " ", " ", " "},
                                                 {"A", "R<sub>0</sub>", "n", "R<sub>cut</sub>", " ", " "},
                                                 {"A", "z<sub>0</sub>", "p", " ", " ", " "},
                                                 {"i<sub>ind</sub><sup>glob</sup>", "j<sub>ind</sub><sup>glob</sup>", "P<sup>in</sup><sub>k-atom</sub>", " ", " ", " "},
                                                 {"i<sub>ind</sub><sup>glob</sup>", "j<sub>ind</sub><sup>glob</sup>", "k", "z<sub>mn</sub>", "z<sub>mx</sub>", " "},
                                                 {"i<sub>ind</sub><sup>glob</sup>", "j<sub>ind</sub><sup>glob</sup>", "k", "z<sub>mn</sub>", "z<sub>mx</sub>", " "},
                                                 {"i<sub>ind</sub><sup>glob</sup>", "j<sub>ind</sub><sup>glob</sup>", "k", "z<sub>mn</sub>", "z<sub>mx</sub>", " "},
                                                 {"E<sub>x</sub>", "E<sub>y</sub>", "E<sub>z</sub>", "ω<sup>in</sup><sub>ps<sup>-1</sup></sub>", " ", " "},
                                                 {"i<sub>gid</sub><sup>A</sup>", "j<sub>gid</sub><sup>A</sup>", "k", "i<sub>gid</sub><sup>B</sup>", "j<sub>gid</sub><sup>B</sup>", "R<sub>0</sub>"}}}

Definition at line 776 of file dlp_field.c.

◆ fvars_inversion

char* fvars_inversion[2][FINVERS][FINVERS_P]

Initial value:

= {{{"k", "ϕ<sub>0</sub>", " "},
                                                  {"k", "ϕ<sub>0</sub>", " "},
                                                  {"A", " ", " "},
                                                  {"k", "m", "ϕ<sub>0</sub>"},
                                                  {"A", "B", " "},
                                                  {" ", " ", " "}},
                                                 {{" ", " ", " "},
                                                  {" ", " ", " "},
                                                  {" ", " ", " "},
                                                  {" ", " ", " "},
                                                  {" ", " ", " "},
                                                  {" ", " ", " "}}}

Definition at line 522 of file dlp_field.c.

◆ fvars_met

char* fvars_met[2][FMETALS][FMETALS_P]

Initial value:

= {{{" ", " ", " ", " ", " ", " ", " ", " ", " "},
                                            {" ", " ", " ", " ", " ", " ", " ", " ", " "},
                                            {" ", " ", " ", " ", " ", " ", " ", " ", " "},
                                            {" ", " ", " ", " ", " ", " ", " ", " ", " "},
                                            {"c<sub>0</sub>", "c<sub>1</sub>", "c<sub>2</sub>", "c", "A", "d", "β", " ", " "},
                                            {"c<sub>0</sub>", "c<sub>1</sub>", "c<sub>2</sub>", "c<sub>3</sub>", "c<sub>4</sub>", "c", "A", "d", "B"},
                                            {"ϵ", "a", "n", "m", "c", " ", " ", " ", " "},
                                            {"A", "r<sub>0</sub>", "p", "B", "q<sub>ij</sub>", " ", " ", " ", " "},
                                            {"ϵ", "a", "m", "α", "r<sub>o</sub>", " ", " ", " ", " "}},
                                           {{" ", " ", " ", " ", " ", " ", " ", " ", " "},
                                            {" ", " ", " ", " ", " ", " ", " ", " ", " "},
                                            {" ", " ", " ", " ", " ", " ", " ", " ", " "},
                                            {" ", " ", " ", " ", " ", " ", " ", " ", " "},
                                            {"c<sub>0</sub>", "c<sub>1</sub>", "c<sub>2</sub>", "c", "A", "d", "β", " ", " "},
                                            {"c<sub>0</sub>", "c<sub>1</sub>", "c<sub>2</sub>", "c<sub>3</sub>", "c<sub>4</sub>", "c", "A", "d", "B"},
                                            {"ϵ", "a", "n", "m", "c", " ", " ", " ", " "},
                                            {"A", "r<sub>0</sub>", "p", "B", "q<sub>ij</sub>", " ", " ", " ", " "},
                                            {"ϵ", "a", "m", "α", "r<sub>o</sub>", " ", " ", " ", " "}}}

Definition at line 688 of file dlp_field.c.

◆ fvars_tbd

char* fvars_tbd[2][FTHREEBODY][FTHREEBODY_P]

Initial value:

= {{{"k", "θ<sub>0</sub>", " ", " ", " "},
                                                 {"k", "θ<sub>0</sub>", "ρ", " ", " "},
                                                 {"k", "θ<sub>0</sub>", "ρ<sub>1</sub>", "ρ<sub>2</sub>", " "},
                                                 {"k", "θ<sub>0</sub>", "ρ<sub>1</sub>", "ρ<sub>2</sub>", " "},
                                                 {"k", "θ<sub>0</sub>", "a", "ρ", " "},
                                                 {"D<sub>hb</sub>", "R<sub>hb</sub>", " ", " ", " "}},
                                                {{"k", "θ<sub>0</sub>", " ", " ", " "},
                                                 {"k", "θ<sub>0</sub>", "ρ", " ", " "},
                                                 {"k", "θ<sub>0</sub>", "ρ<sub>1</sub>", "ρ<sub>2</sub>", " "},
                                                 {"k", "θ<sub>0</sub>", "ρ<sub>1</sub>", "ρ<sub>2</sub>", " "},
                                                 {"k", "θ<sub>0</sub>", "a", "ρ", " "},
                                                 {"D<sub>hb</sub>", "R<sub>hb</sub>", " ", " ", " "}}}

Definition at line 736 of file dlp_field.c.

◆ fvars_ters

char* fvars_ters[2][FTERSOFFS][FTERSOFFS_P]

Initial value:

= {{{"A", "a", "B", "b", "R", "S", "β", "η", "c", "d", "h", "χ", "ω", "δ", " ", " "},
                                                 {"A", "a", "B", "b", "R", "S", "η", "δ", "c<sub>1</sub>", "c<sub>2</sub>", "c<sub>3</sub>", "c<sub>4</sub>", "c<sub>5</sub>", "h", "α", "β"}},
                                                {{"A", "a", "B", "b", "R", "S", "β", "η", "c", "d", "h", "χ", "ω", "δ", " ", " "},
                                                 {"A", "a", "B", "b", "R", "S", "η", "δ", "c<sub>1</sub>", "c<sub>2</sub>", "c<sub>3</sub>", "c<sub>4</sub>", "c<sub>5</sub>", "h", "α", "β"}}}

Definition at line 726 of file dlp_field.c.

◆ fvars_teth

char* fvars_teth[2][FTETH][FTETH_P]

Initial value:

= {{{"k", " ", " "},
                                         {"k", "r<sub>c</sub>", " "},
                                         {"k", "k'", "k''"}},
                                        {{" ", " ", " "},
                                         {" ", " ", " "},
                                         {" ", " ", " "}}}

Definition at line 292 of file dlp_field.c.

◆ fvars_vdw

char* fvars_vdw[2][FVDW][FVDW_P]

Definition at line 602 of file dlp_field.c.

◆ fwin

GtkWidget* fwin = NULL

Definition at line 972 of file dlp_field.c.

◆ has_energy

int* has_energy

Definition at line 1083 of file dlp_field.c.

◆ internal_to_other

float internal_to_other[5] = {9648.530821, 418.4, 100.0, 0.831451115, 1.0}

Definition at line 938 of file dlp_field.c.

◆ is_energy

int** is_energy

Definition at line 1084 of file dlp_field.c.

◆ is_param

int** is_param

Definition at line 1082 of file dlp_field.c.

◆ is_special

int is_special[MAXDATA][11]

Initial value:

={{0, 0, 0, 0, 0, 0, 2, 3, 0, 0, 0},  
                              {0, 0, 0, 4, 4, 0, 0, 2, 0, 0, 0},  
                              {0, 0, 0, 4, 4, 4, 4, 2, 3, 0, 0},  
                              {0, 0, 0, 4, 0, 2, 3, 0, 0, 0, 0},  
                              {0, 4, 0, 0, 0, 4, 2, 3, 0, 0, 0},  
                              {0, 0, 0, 2, 3, 0, 0, 0, 0, 0, 0},  
                              {0, 0, 2, 3, 1, 0, 0, 0, 0, 0, 0},  
                              {0, 0, 0, 0, 0, 2, 3, 1, 0, 0, 0},  
                              {0, 0, 0, 0, 0, 2, 3, 1, 0, 0, 0},  
                              {0, 0, 0, 0, 0, 0, 2, 3, 1, 0, 0},  
                              {0, 0, 0, 0, 0, 0, 2, 3, 1, 0, 0},  
                              {0, 0, 0, 0, 0, 0, 0, 2, 3, 1, 0},  
                              {0, 0, 0, 0, 0, 0, 0, 2, 3, 1, 0},  
                              {0, 0, 0, 0, 0, 0, 0, 2, 3, 1, 0},  
                              {0, 0, 0, 0, 0, 0, 0, 2, 3, 1, 0},  
                              {0, 0, 0, 2, 3, 1, 0, 0, 0, 0, 0},  
                              {0, 0, 0, 2, 3, 1, 0, 0, 0, 0, 0},  
                              {0, 0, 2, 3, 1, 0, 0, 0, 0, 0, 0},  
                              {0, 0, 0, 0, 2, 3, 1, 0, 0, 0, 0},  
                              {0, 0, 0, 0, 0, 2, 3, 1, 0, 0, 0},  
                              {0, 3, 1, 0, 0, 0, 0, 0, 0, 0, 0}}

Definition at line 883 of file dlp_field.c.

◆ is_var

gchar*** is_var

Definition at line 1085 of file dlp_field.c.

◆ la_improper_style_keyw

gchar* la_improper_style_keyw[11]

Initial value:

= {"class2",
                                      "cossq",
                                      "cvff",
                                      "distance",
                                      "distharm",
                                      "fourier",
                                      "harmonic",
                                      "inversion/harmonic",
                                      "ring",
                                      "sqdistharm",
                                      "umbrella"}

Definition at line 549 of file dlp_field.c.

◆ mo_title

gchar* mo_title[8] ={"Bond", "Bond restraint", "Angle", "Angle restraint", "Dihedral", "Torsional restraint", "Improper", "Inversion"}

Definition at line 935 of file dlp_field.c.

◆ mol_box

GtkWidget* mol_box[MOLIMIT-1]

Definition at line 943 of file dlp_field.c.

◆ mol_num_label

GtkWidget* mol_num_label = NULL

Definition at line 974 of file dlp_field.c.

◆ new_body

field_nth_body* new_body

Definition at line 966 of file dlp_field.c.

◆ num_field_objects

int num_field_objects = 0

Definition at line 981 of file dlp_field.c.

◆ preview_but

GtkWidget* preview_but

Definition at line 3906 of file dlp_field.c.

◆ row_id

int row_id

Definition at line 982 of file dlp_field.c.

◆ saved_label_format

int saved_label_format[2]

Definition at line 3908 of file dlp_field.c.

◆ saved_label_position

int saved_label_position[2]

Definition at line 3909 of file dlp_field.c.

◆ tmp_coord

coord_info* tmp_coord

Definition at line 954 of file dlp_field.c.

◆ tmp_fat

field_atom* tmp_fat

Definition at line 957 of file dlp_field.c.

◆ tmp_fbody

field_nth_body* tmp_fbody

Definition at line 965 of file dlp_field.c.

◆ tmp_fbt

field_atom * tmp_fbt

Definition at line 957 of file dlp_field.c.

◆ tmp_fcons

field_constraint* tmp_fcons

Definition at line 959 of file dlp_field.c.

◆ tmp_fct

field_atom * tmp_fct

Definition at line 957 of file dlp_field.c.

◆ tmp_fdt

field_atom * tmp_fdt

Definition at line 957 of file dlp_field.c.

◆ tmp_fext

field_external* tmp_fext

Definition at line 967 of file dlp_field.c.

◆ tmp_field

classical_field* tmp_field

Definition at line 951 of file dlp_field.c.

◆ tmp_fmol

field_molecule* tmp_fmol

Definition at line 955 of file dlp_field.c.

◆ tmp_fpmf

field_pmf* tmp_fpmf

Definition at line 960 of file dlp_field.c.

◆ tmp_fprop

field_prop* tmp_fprop

Definition at line 963 of file dlp_field.c.

◆ tmp_frig

field_rigid* tmp_frig

Definition at line 961 of file dlp_field.c.

◆ tmp_fshell

field_shell* tmp_fshell

Definition at line 958 of file dlp_field.c.

◆ tmp_fstr

field_struct* tmp_fstr

Definition at line 964 of file dlp_field.c.

◆ tmp_ftet

field_tethered* tmp_ftet

Definition at line 962 of file dlp_field.c.

◆ tmp_mol

molecule* tmp_mol

Definition at line 956 of file dlp_field.c.

◆ tmp_proj

project* tmp_proj

Definition at line 953 of file dlp_field.c.

◆ tmp_view

glwin* tmp_view = NULL

Definition at line 952 of file dlp_field.c.

Functions

Variables

Detailed Description

Function Documentation

◆ add_classical_assistant_pages()

◆ append_field_item()

◆ body_at()

◆ changed_energy_unit()

◆ changed_field_key_renderer()

◆ changed_init_box()

◆ changed_mol_box()

◆ check_tersoffs()

◆ check_to_visualize_properties()

◆ clean_field()

◆ close_the_assistant()

◆ create_classical_force_field()

◆ create_combo_mol()

◆ create_ff_structure()

◆ create_field_list()

◆ create_field_tree()

◆ create_mol_box()

◆ edit_field_cell()

◆ field_button_event()

◆ field_file_has_energy_parameters()

◆ field_set_color()

◆ field_set_color_and_markup()

◆ field_set_color_and_visible()

◆ field_set_color_markup_and_visible()

◆ field_set_color_markup_and_visible_box()

◆ field_set_markup()

◆ field_set_markup_box()

◆ field_set_visible()

◆ field_unselect_all()

◆ fill_field_body()

◆ fill_field_model()

◆ fill_field_struct()

◆ get_body_element_name()

◆ get_field_data_id()

◆ get_field_iter_and_edit()

◆ get_field_tree_data()

◆ get_is_energy()

◆ get_num_vdw_max()

◆ hide_show_this_pages()

◆ init_color()

◆ on_assistant_apply()

◆ on_assistant_cancel()

◆ on_assistant_cancel_event()

◆ on_assistant_close()

◆ on_assistant_go_forward()

◆ on_assistant_prepare()

◆ on_field_button_event()

◆ on_field_row_activated()

◆ parameters_info()

◆ pmf_set_color_and_visible()

◆ pop_add()

◆ pop_edit()

◆ pop_info()

◆ pop_remove()

◆ pop_up_field_context_menu()

◆ print_all_field_struct()

◆ print_lammps_atom_file()

◆ prop_set_color_and_visible()

◆ remove_classical_assistant_pages()

◆ restore_ogl_selection()

◆ rig_set_color_and_visible()

◆ run_changed_energy_unit()

◆ run_clean_field()

◆ run_on_assistant_apply()

◆ select_field_action()

◆ set_field_label()

◆ set_mol_num_label()

◆ set_nbd_but_sensitive()

◆ setup_cs_labels()

◆ show_force_field_preview()

◆ struct_id()

◆ tersoff_question()

◆ to_edit_field_prop()

◆ to_select_atom_id_from_fied_molecule()

◆ toggle_field_params()

◆ update_field_trees()