Functions the list the available database parameters for the atom database window. More...

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

Include dependency graph for dlp_ff_match.c:

Macros
#define	NUCOL 8

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

gchar *	get_this_vdw_string ()
	get VdW formalism description string

G_MODULE_EXPORT void	markup_action_renderer (GtkCellRendererCombo cell, GtkCellEditable editable, gchar *path_string, gpointer data)
	add pango markup to a combo box inserted in the cell of a tree view

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

gboolean	is_this_object_a_match (int fsid, int nat, int ffc, int fpar)
	check if object matches parameters from the database

field_data *	get_ff_data (int i, int j)
	retrieve field property from database

gchar *	get_this_prop_param (int sid, int key, int calc, int newp, float *val)
	prepare field property parameters description string

gchar *	get_this_prop_string (int sid, int oid, int type, int calc)
	get property name

field_object_match *	duplicate_match (field_object_match *old_m)
	create a copy of a field match

void	update_result_list (int sid, field_object_match *new_match)
	update avialable parameter list

void	fill_update_model (GtkTreeStore *store)
	fill the parameters database tree store

GtkTreeModel *	global_render_tree ()
	create the field property combo box model that contains the list of available parameters

dint	get_visible (gboolean result, gchar *the_name)
	get cell renderer visibility poitner

G_MODULE_EXPORT void	changed_update_renderer (GtkCellRendererCombo combo, gchar path_string, GtkTreeIter *iter, gpointer data)
	change combo box in tree model callback

void	get_update_tree_data (GtkWidget tree, gpointer data, GtkTreePath path)
	update force field parameters database tree model data

void	ff_button_event (GdkEvent *event, double event_x, double event_y, guint event_button, guint event_type, guint32 event_time, gpointer data)
	handle mouse button event on the DL-POLY force field parameters database window GTK3

G_MODULE_EXPORT gboolean	on_ff_button_event (GtkWidget widget, GdkEvent event, gpointer data)
	mouse button event on the DL-POLY force field parameters database window

G_MODULE_EXPORT void	on_toggle_update (GtkCellRendererToggle cell_renderer, gchar string_path, gpointer data)
	on select field parameter toggle callback

void	field_set_markup_and_visible (GtkTreeViewColumn col, GtkCellRenderer renderer, GtkTreeModel mod, GtkTreeIter iter, gpointer data)
	field parameter set renderer markup and visibility in the parameter database selection tree model

GtkWidget *	create_update_tree ()
	create the parameters database tree model

void	win_update_tree (GtkWidget *vbx)
	update the parameters database tree model

void	look_up_this_field_object (int fsid, int fpid, int ssid, int nat, int fsp, int fat)
	look up in database for this field property

void	check_this_fprop (int fsid, int fpid, int ssid, int fat, int fsp)
	check if the database offers parameters for a field property

int	this_body_has_atom (field_nth_body body, char name)
	check if non bonded potential has this field atom

G_MODULE_EXPORT void	run_check_atom_for_updates (GtkDialog *dialog, gint response_id, gpointer data)
	check for parameters in the database to be used in the force field - running the dialog

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

G_MODULE_EXPORT void	changed_field_prop_combo (GtkComboBox *box, gpointer data)
	change the field parameter selection

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

Variables
int *	atoms_id

int **	atoms_id_list

int *	field_objects

char ***	ff_atoms

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

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

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

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

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

gchar *	felemts [MAXDATA+1]

GtkWidget *	afftype

GtkWidget *	field_key_combo

GtkWidget *	p_box

GtkWidget *	param_box

field_object_match *	up_match [9]

field_object_match *	tmp_match

field_object_match *	other_match

field_data *	ff_data

GtkTreeViewColumn *	update_col [NUCOL]

GtkCellRenderer *	update_renderer [NUCOL]

GtkWidget *	update_tree

GtkWidget *	ff_p_combo [2]

GtkTreeStore *	update_model

dint	up

GtkTreeModel *	prop_to_up

field_object_match *	tmp_res [9]

dint	pup [2]

gboolean	vdw_same_atom

Detailed Description

Functions the list the available database parameters for the atom database window.

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_ff_match.c.

Macro Definition Documentation

◆ NUCOL

#define NUCOL 8

Definition at line 103 of file dlp_ff_match.c.

Function Documentation

◆ changed_field_prop_combo()

G_MODULE_EXPORT void changed_field_prop_combo	(	GtkComboBox *	box,
		gpointer	data )

change the field parameter selection

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 1419 of file dlp_ff_match.c.

◆ changed_update_renderer()

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

change combo box in tree model callback

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 691 of file dlp_ff_match.c.

◆ check_atom_for_updates()

void check_atom_for_updates ( )

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

Definition at line 1308 of file dlp_ff_match.c.

◆ check_this_fprop()

void check_this_fprop	(	int	fsid,
		int	fpid,
		int	ssid,
		int *	fat,
		int *	fsp )

check if the database offers parameters for a field property

Parameters

fsid	the type of field property
fpid	global propert (0) or atom specific (> 0)
ssid	the id of the field property to check
fat	the list of field atom(s)
fsp	the list of the chemical species for the field atom(s)

Definition at line 1111 of file dlp_ff_match.c.

◆ create_field_prop_combo()

GtkWidget * create_field_prop_combo	(	int	f,
		int	is_moy )

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 1533 of file dlp_ff_match.c.

◆ create_update_tree()

GtkWidget * create_update_tree ( )

create the parameters database tree model

Definition at line 927 of file dlp_ff_match.c.

◆ duplicate_match()

field_object_match * duplicate_match ( field_object_match * old_m )

create a copy of a field match

Parameters

old_m the field match to duplicate

Definition at line 374 of file dlp_ff_match.c.

◆ ff_button_event()

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

handle mouse button event on the DL-POLY force field parameters database window 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 759 of file dlp_ff_match.c.

◆ field_set_markup_and_visible()

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

field parameter set renderer markup and visibility in the parameter database selection tree model

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 906 of file dlp_ff_match.c.

◆ fill_update_model()

void fill_update_model ( GtkTreeStore * store )

fill the parameters database tree store

Parameters

store the GtkTreeStore to fill

Definition at line 445 of file dlp_ff_match.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 1934 of file dlp_edit.c.

◆ get_ff_data()

field_data * get_ff_data	(	int	i,
		int	j )

retrieve field property from database

Parameters

i	the type of field property
j	the id of the force field database, if any

Definition at line 218 of file dlp_ff_match.c.

◆ get_num_vdw_max()

int get_num_vdw_max ( )

extern

Get the number of field shell interactions.

Definition at line 2002 of file dlp_edit.c.

◆ get_this_prop_param()

gchar * get_this_prop_param	(	int	sid,
		int	key,
		int	calc,
		int	newp,
		float *	val )

prepare field property parameters description string

Parameters

sid	the type of field property
key	the key, or formalism to use, for the field property
calc	from the tree model (1) or from the selection combo box (0)
newp	1 = from 'get_this_prop_string', 0 = else
val	the list of parameter(s)

Definition at line 259 of file dlp_ff_match.c.

◆ get_this_prop_string()

gchar * get_this_prop_string	(	int	sid,
		int	oid,
		int	type,
		int	calc )

get property name

Parameters

sid	the type of field property
oid	the number of atoms for this field property
type	the id of the force field database
calc	from the tree model (1) or from the selection combo box (0)

Definition at line 324 of file dlp_ff_match.c.

◆ get_this_vdw_string()

gchar * get_this_vdw_string ( )

extern

get VdW formalism description string

Definition at line 490 of file dlp_edit.c.

◆ get_update_tree_data()

void get_update_tree_data	(	GtkWidget *	tree,
		gpointer	data,
		GtkTreePath *	path )

update force field parameters database tree model data

Parameters

tree	the GtkWidget sending the signal
data	the associated data pointer
path	the path in the tree model

Definition at line 719 of file dlp_ff_match.c.

◆ get_visible()

dint get_visible	(	gboolean	result,
		gchar *	the_name )

get cell renderer visibility poitner

Parameters

result	is renderer visible or not ?
the_name	the target name

Definition at line 641 of file dlp_ff_match.c.

◆ global_render_tree()

GtkTreeModel * global_render_tree ( )

create the field property combo box model that contains the list of available parameters

Definition at line 604 of file dlp_ff_match.c.

◆ is_this_object_a_match()

gboolean is_this_object_a_match	(	int	fsid,
		int	nat,
		int *	ffc,
		int *	fpar )

check if object matches parameters from the database

Parameters

fsid	the type of field property
nat	the number of atoms for this field property
ffc	object data
fpar	field database data

Definition at line 126 of file dlp_ff_match.c.

◆ look_up_this_field_object()

void look_up_this_field_object	(	int	fsid,
		int	fpid,
		int	ssid,
		int	nat,
		int *	fsp,
		int *	fat )

look up in database for this field property

Parameters

fsid	the type of field property
fpid	global propert (0) or atom specific (> 0)
ssid	the id of the field property to check
nat	the number of atoms for this field property
fat	the list of field atom(s)
fsp	the list of the chemical species for the field atom(s)

Definition at line 1066 of file dlp_ff_match.c.

◆ markup_action_renderer()

G_MODULE_EXPORT void markup_action_renderer	(	GtkCellRendererCombo *	cell,
		GtkCellEditable *	editable,
		gchar *	path_string,
		gpointer	data )

extern

add pango markup to a combo box inserted in the cell of a tree view

Parameters

cell	the GtkCellRendererCombo
editable	the editable
path_string	the path in the tree model
data	the associated data pointer

Definition at line 3251 of file w_search.c.

◆ on_ff_button_event()

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

mouse button event on the DL-POLY force field parameters database window

Parameters

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

Definition at line 823 of file dlp_ff_match.c.

◆ on_toggle_update()

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

on select field parameter 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 840 of file dlp_ff_match.c.

◆ param_prop_param_box()

GtkWidget * param_prop_param_box ( int pid )

extern

prepare field parameter edition widgets

Parameters

pid	the type of field parameter

Definition at line 687 of file dlp_edit.c.

◆ run_check_atom_for_updates()

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

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

Parameters

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

Definition at line 1183 of file dlp_ff_match.c.

◆ this_body_has_atom()

int this_body_has_atom	(	field_nth_body *	body,
		char *	name )

check if non bonded potential has this field atom

Parameters

body	the non bonded potential to check
name	the name of the target field atom

Definition at line 1158 of file dlp_ff_match.c.

◆ update_result_list()

void update_result_list	(	int	sid,
		field_object_match *	new_match )

update avialable parameter list

Parameters

sid	the type of field property
new_match	the field match

Definition at line 393 of file dlp_ff_match.c.

◆ win_update_tree()

void win_update_tree ( GtkWidget * vbx )

update the parameters database tree model

Parameters

vbx	the GtkWidget sending the signal

Definition at line 999 of file dlp_ff_match.c.

Variable Documentation

◆ afftype

GtkWidget* afftype

extern

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.

◆ felemts

gchar* felemts[MAXDATA+1]

extern

Definition at line 140 of file dlp_field.c.

◆ ff_atoms

char*** ff_atoms

extern

Definition at line 1942 of file force_fields.c.

◆ ff_data

field_data* ff_data

Definition at line 95 of file dlp_ff_match.c.

◆ ff_p_combo

GtkWidget* ff_p_combo[2]

Definition at line 108 of file dlp_ff_match.c.

◆ field_key_combo

GtkWidget* field_key_combo

extern

Definition at line 111 of file dlp_edit.c.

◆ field_objects

int* field_objects

extern

Definition at line 233 of file force_fields.c.

◆ fvars_angle

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

extern

Definition at line 372 of file dlp_field.c.

◆ fvars_bond

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

extern

Definition at line 306 of file dlp_field.c.

◆ fvars_dihedral

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

extern

Definition at line 450 of file dlp_field.c.

◆ fvars_inversion

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

extern

Definition at line 522 of file dlp_field.c.

◆ fvars_vdw

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

extern

Definition at line 602 of file dlp_field.c.

◆ other_match

field_object_match * other_match

Definition at line 94 of file dlp_ff_match.c.

◆ p_box

GtkWidget* p_box

extern

Definition at line 112 of file dlp_edit.c.

◆ param_box

GtkWidget* param_box

extern

Definition at line 114 of file dlp_edit.c.

◆ prop_to_up

GtkTreeModel* prop_to_up

Definition at line 111 of file dlp_ff_match.c.

◆ pup

dint pup[2]

Definition at line 113 of file dlp_ff_match.c.

◆ tmp_match

field_object_match* tmp_match

Definition at line 94 of file dlp_ff_match.c.

◆ tmp_res

field_object_match* tmp_res[9]

Definition at line 112 of file dlp_ff_match.c.

◆ up

dint up

Definition at line 110 of file dlp_ff_match.c.

◆ up_match

field_object_match* up_match[9]

Definition at line 93 of file dlp_ff_match.c.

◆ update_col

GtkTreeViewColumn* update_col[NUCOL]

Definition at line 105 of file dlp_ff_match.c.

◆ update_model

GtkTreeStore* update_model

Definition at line 109 of file dlp_ff_match.c.

◆ update_renderer

GtkCellRenderer* update_renderer[NUCOL]

Definition at line 106 of file dlp_ff_match.c.

◆ update_tree

GtkWidget* update_tree

Definition at line 107 of file dlp_ff_match.c.

◆ vdw_same_atom

gboolean vdw_same_atom

Definition at line 114 of file dlp_ff_match.c.

Macros

Functions

Variables

Detailed Description

Macro Definition Documentation

◆ NUCOL

Function Documentation

◆ changed_field_prop_combo()

◆ changed_update_renderer()

◆ check_atom_for_updates()

◆ check_this_fprop()

◆ create_field_prop_combo()

◆ create_update_tree()

◆ duplicate_match()

◆ ff_button_event()

◆ field_set_markup_and_visible()

◆ fill_update_model()

◆ get_body_element_name()

◆ get_ff_data()

◆ get_num_vdw_max()

◆ get_this_prop_param()

◆ get_this_prop_string()

◆ get_this_vdw_string()

◆ get_update_tree_data()

◆ get_visible()

◆ global_render_tree()

◆ is_this_object_a_match()

◆ look_up_this_field_object()

◆ markup_action_renderer()

◆ on_ff_button_event()

◆ on_toggle_update()

◆ param_prop_param_box()

◆ run_check_atom_for_updates()

◆ this_body_has_atom()

◆ update_result_list()

◆ win_update_tree()

Variable Documentation

◆ afftype

◆ atoms_id

◆ atoms_id_list

◆ felemts

◆ ff_atoms

◆ ff_data

◆ ff_p_combo

◆ field_key_combo

◆ field_objects

◆ fvars_angle

◆ fvars_bond

◆ fvars_dihedral

◆ fvars_inversion

◆ fvars_vdw

◆ other_match

◆ p_box

◆ param_box

◆ prop_to_up

◆ pup

◆ tmp_match

◆ tmp_res

◆ up

◆ up_match

◆ update_col

◆ update_model

◆ update_renderer

◆ update_tree

◆ vdw_same_atom