Functions to handle atom selection(s) when creating a force field
Functions to remove / add field atom from a force field. More...

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

Include dependency graph for dlp_atom.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	field_selection (int i, int viz, int lab, int aid)
	select / unselect atom

void	field_unselect_all ()
	unselect all atoms

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

void	init_all_impropers_inversions (int stru)
	initialize all impropers and inversions

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

void	set_sensitive_atom (GtkTreeViewColumn col, GtkCellRenderer renderer, GtkTreeModel mod, GtkTreeIter iter, gpointer data)
	field atom set renderer sensitivity in the DL-POLY atom(s) selection tree model

void	atom_set_color_and_markup (GtkTreeViewColumn col, GtkCellRenderer renderer, GtkTreeModel mod, GtkTreeIter iter, gpointer data)
	field atom set renderer color and markup in the DL-POLY atom(s) selection tree model

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

void	clean_old_atom (field_atom at, int atos, int atid)
	remove atom list from field atom

void	adjust_field_struct (int oid, int k, field_struct *olds)
	adjust field molecule structural property

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

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

void	merging_atoms (field_atom to_merge, field_atom to_remove, gboolean upda)
	merge the field atom to remove with already other field atom

G_MODULE_EXPORT void	run_remove_atom_from_field_molecule (GtkDialog *rmol, gint response_id, gpointer data)
	remove atom from field molecule - running the dialog

G_MODULE_EXPORT void	remove_atom_from_field_molecule (GSimpleAction action, GVariant parameter, gpointer data)
	remove atom from field molecule - creating the dialog

Variables
int	active_sel

int *	new_at

int **	sel_at

int	a_ato

int *	astr

int	vdw_id

field_atom *	at_to_remove

GtkTreeViewColumn *	ato_col [4]

GtkCellRenderer *	ato_cell [4]

GtkWidget *	remove_label

GtkCellRenderer *	remove_renderer [5]

GtkTreeViewColumn *	remove_col [5]

float	val

float *	val_at

Detailed Description

Functions to handle atom selection(s) when creating a force field
Functions to remove / add field atom from a 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_atom.c.

Function Documentation

◆ adjust_field_struct()

void adjust_field_struct	(	int	oid,
		int	k,
		field_struct *	olds )

adjust field molecule structural property

Parameters

oid	the target field atom type
k	the type of structural property to adjust
olds	the field molecule structural property to adjust

Definition at line 234 of file dlp_atom.c.

◆ atom_set_color_and_markup()

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

field atom set renderer color and markup in the DL-POLY atom(s) 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 111 of file dlp_atom.c.

◆ clean_old_atom()

void clean_old_atom	(	field_atom *	at,
		int	atos,
		int *	atid )

remove atom list from field atom

Parameters

at	the field atom
atos	the number of atom(s) to remove
atid	the list of atom(s) id to remove

Definition at line 179 of file dlp_atom.c.

◆ compare_non_bonded()

void compare_non_bonded ( gchar * fatom )

extern

compare non bond interaction parameters

Parameters

fatom the name of the target field atom

Definition at line 184 of file dlp_comp.c.

◆ field_selection()

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

extern

select / unselect atom

Parameters

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

Definition at line 91 of file dlp_viz.c.

◆ field_unselect_all()

void field_unselect_all ( )

extern

unselect all atoms

Definition at line 130 of file dlp_viz.c.

◆ init_all_impropers_inversions()

void init_all_impropers_inversions ( int stru )

extern

initialize all impropers and inversions

Parameters

stru	6 = improper(s), 7 = inversion(s)

Definition at line 1343 of file dlp_init.c.

◆ init_color()

ColRGBA init_color	(	int	id,
		int	numid )

extern

initialize color based id number over total number of elements

Parameters

id	the id number
numid	the total number of elements

Definition at line 81 of file initcoord.c.

◆ init_default_shaders()

void init_default_shaders ( glwin * view )

extern

re-initialize the default OpenGL shaders

Parameters

view	the target glwin

Definition at line 729 of file ogl_shading.c.

◆ merging_atoms()

void merging_atoms	(	field_atom *	to_merge,
		field_atom *	to_remove,
		gboolean	upda )

merge the field atom to remove with already other field atom

Parameters

to_merge	the field atom to merge the atom to remove with
to_remove	the field atom to remove
upda	update field atom(s) data lists

Definition at line 577 of file dlp_atom.c.

◆ remove_atom_from_field_molecule()

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

remove atom from field molecule - creating the dialog

Parameters

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

Definition at line 731 of file dlp_atom.c.

◆ run_add_atom_dialog()

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

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

Parameters

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

Definition at line 295 of file dlp_atom.c.

◆ run_remove_atom_from_field_molecule()

G_MODULE_EXPORT void run_remove_atom_from_field_molecule	(	GtkDialog *	rmol,
		gint	response_id,
		gpointer	data )

remove atom from field molecule - running the dialog

Parameters

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

Definition at line 652 of file dlp_atom.c.

◆ run_select_atom_dialog()

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

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

Parameters

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

Definition at line 381 of file dlp_atom.c.

◆ select_field_atom()

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

on select field atom toggle callback

Parameters

cell_renderer	the GtkCellRendererToggle sending the signal
string_path	the path in the tree store
data	the associated data pointer

Definition at line 128 of file dlp_atom.c.

◆ set_sensitive_atom()

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

field atom set renderer sensitivity in the DL-POLY atom(s) 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 86 of file dlp_atom.c.

Variable Documentation

◆ a_ato

int a_ato

Definition at line 57 of file dlp_atom.c.

◆ active_sel

int active_sel

Definition at line 54 of file dlp_atom.c.

◆ astr

int* astr

extern

Definition at line 116 of file dlp_init.c.

◆ at_to_remove

field_atom* at_to_remove

Definition at line 61 of file dlp_atom.c.

◆ ato_cell

GtkCellRenderer* ato_cell[4]

Definition at line 63 of file dlp_atom.c.

◆ ato_col

GtkTreeViewColumn* ato_col[4]

Definition at line 62 of file dlp_atom.c.

◆ new_at

int* new_at

Definition at line 55 of file dlp_atom.c.

◆ remove_col

GtkTreeViewColumn* remove_col[5]

extern

Definition at line 64 of file dlp_mol.c.

◆ remove_label

GtkWidget* remove_label

extern

Definition at line 62 of file dlp_mol.c.

◆ remove_renderer

GtkCellRenderer* remove_renderer[5]

extern

Definition at line 63 of file dlp_mol.c.

◆ sel_at

int** sel_at

Definition at line 56 of file dlp_atom.c.

◆ val

float val

extern

Definition at line 117 of file dlp_init.c.

◆ val_at

float* val_at

extern

Definition at line 1140 of file dlp_edit.c.

◆ vdw_id

int vdw_id

extern

Definition at line 919 of file dlp_edit.c.

Functions

Variables

Detailed Description

Function Documentation

◆ adjust_field_struct()

◆ atom_set_color_and_markup()

◆ clean_old_atom()

◆ compare_non_bonded()

◆ field_selection()

◆ field_unselect_all()

◆ init_all_impropers_inversions()

◆ init_color()

◆ init_default_shaders()

◆ merging_atoms()

◆ remove_atom_from_field_molecule()

◆ run_add_atom_dialog()

◆ run_remove_atom_from_field_molecule()

◆ run_select_atom_dialog()

◆ select_field_atom()

◆ set_sensitive_atom()

Variable Documentation

◆ a_ato

◆ active_sel

◆ astr

◆ at_to_remove

◆ ato_cell

◆ ato_col

◆ new_at

◆ remove_col

◆ remove_label

◆ remove_renderer

◆ sel_at

◆ val

◆ val_at

◆ vdw_id