cp2k_mol.c File Reference

Functions to fix fragment(s) when creating the CP2K input file. More...

#include "global.h"
#include "interface.h"
#include "cp2k.h"
#include "calc.h"

Include dependency graph for cp2k_mol.c:

Go to the source code of this file.

Functions
void	proj_unselect_all_atoms ()
	unselect all atom(s) in the target project of the assistant
ColRGBA	init_color (int id, int numid)
	initialize color based id number over total number of elements
G_MODULE_EXPORT void	cp2k_select_coord_id (GtkCellRendererToggle *cell_renderer, gchar *string_path, gpointer data)
	on select CP2K fixed id toggle callback
G_MODULE_EXPORT void	select_frag (GtkCellRendererToggle *cell_renderer, gchar *string_path, gpointer data)
	on select molecule toggle callback
void	frag_set_visible (GtkTreeViewColumn *col, GtkCellRenderer *renderer, GtkTreeModel *mod, GtkTreeIter *iter, gpointer data)
	show / hide cell renderer in the CP2K molecule tree store
void	frag_set_color (GtkTreeViewColumn *col, GtkCellRenderer *renderer, GtkTreeModel *mod, GtkTreeIter *iter, gpointer data)
	set renderer color in the CP2K molecule tree store
G_MODULE_EXPORT void	select_fixed_atom_confirm (GtkDialog *dialog, gint response_id, gpointer data)
	confirm fix selection
G_MODULE_EXPORT void	run_cp2k_fix_molecule (GtkDialog *dial, gint response_id, gpointer data)
	CP2K assistant fixing fragment(s) - running the dialog.
void	cp2k_fix_molecule ()
	CP2K assistant fixing fragment(s) - creating the dialog.

Variables
int	at_col
int **	old_fixed
int	a_frag
int *	fix_frag
GtkTreeStore *	add_model
gboolean	sel_and_conf

Detailed Description

Functions to fix fragment(s) when creating the CP2K input file.

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 cp2k_mol.c.

Function Documentation

cp2k_fix_molecule()

void cp2k_fix_molecule

(

)

CP2K assistant fixing fragment(s) - creating the dialog.

Definition at line 243 of file cp2k_mol.c.

cp2k_select_coord_id()

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

extern

on select CP2K fixed id toggle callback

Parameters

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

Definition at line 689 of file cpmd_nose.c.

frag_set_color()

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

set renderer color in the CP2K molecule 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 118 of file cp2k_mol.c.

frag_set_visible()

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

show / hide cell renderer in the CP2K molecule 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 100 of file cp2k_mol.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.

proj_unselect_all_atoms()

void proj_unselect_all_atoms ( )

extern

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

Definition at line 1033 of file cpmd_init.c.

run_cp2k_fix_molecule()

G_MODULE_EXPORT void run_cp2k_fix_molecule	(	GtkDialog *	dial,
		gint	response_id,
		gpointer	data )

CP2K assistant fixing fragment(s) - running the dialog.

Parameters

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

Definition at line 167 of file cp2k_mol.c.

select_fixed_atom_confirm()

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

confirm fix selection

Parameters

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

Definition at line 137 of file cp2k_mol.c.

select_frag()

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

on select molecule toggle callback

Parameters

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

Definition at line 69 of file cp2k_mol.c.

Variable Documentation

a_frag

int a_frag

Definition at line 55 of file cp2k_mol.c.

add_model

GtkTreeStore* add_model

extern

Definition at line 157 of file cpmd_nose.c.

at_col

int at_col

extern

Definition at line 151 of file cpmd_nose.c.

fix_frag

int* fix_frag

Definition at line 56 of file cp2k_mol.c.

old_fixed

int** old_fixed

extern

Definition at line 153 of file cpmd_nose.c.

sel_and_conf

gboolean sel_and_conf

Definition at line 126 of file cp2k_mol.c.