calc.c File Reference

Callbacks used in by the molecular dynamics calculation assistants
Atom selection structure manipulation tools
The initialization of the assistants. More...

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

Include dependency graph for calc.c:

Go to the source code of this file.

Macros
#define	MAXDATAQM   7

Functions
void	create_classical_force_field (int p, int f)
	create classical force field prepare the assistant
void	create_qm_input_file (int c, int p, int s)
	initialize an ab-initio MD input file creation assistant
void	create_new_project_using_data (atom_selection *selection)
	create new project using an atom selection
int	num_bonds (int i)
	number of distinct pair(s) of atoms in selection
int	num_angles (int i)
	number of distinct triplet(s) of atoms in selection
int	num_dihedrals (int i)
	number of distinct quadruplet(s) of atoms in selection
atom_in_selection *	new_atom_in_selection (int id, int sp)
	create a selected atom
G_MODULE_EXPORT void	confirm_selection (GtkDialog *dialog, gint response_id, gpointer data)
	confirm that the selection is good
void	field_question (gchar *question, GCallback handler, gpointer data)
	ask the use to confirm something
atom_selection *	duplicate_ogl_selection (atom_selection *old_sel)
	copy an atom selection
void	unselect_all_atoms (glwin *view)
	remove all atom(s) from selection
void	restore_ogl_selection (glwin *view)
	restore a saved atom selection
void	preserve_ogl_selection (glwin *view)
	copy the atom selection, so that it can be re-used once the input assistant is closed.
G_MODULE_EXPORT void	create_field (GtkWidget *widg, gpointer data)
	start an input creation assistant

Variables
int	selected_aspec
GtkWidget *	qm_assistant
project *	qm_proj
glwin *	qm_view
coord_info *	qm_coord
GtkTextBuffer *	qmbuffer [MAXDATAQM+2]
gboolean	force_mol = FALSE
int	idopt
int	icalc
int	ident
int	icomb
gboolean	selection_confirmed
char *	input_types [NINPUTS]

Detailed Description

Callbacks used in by the molecular dynamics calculation assistants
Atom selection structure manipulation tools
The initialization of the assistants.

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 calc.c.

Macro Definition Documentation

MAXDATAQM

#define MAXDATAQM   7

Definition at line 55 of file calc.c.

Function Documentation

confirm_selection()

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

confirm that the selection is good

Parameters

dialog	the GtkDialog sending the signal
response_id	the response id
data	the pointer if needed, not in this case

Definition at line 88 of file calc.c.

create_classical_force_field()

void create_classical_force_field ( int p, int f )

extern

create classical force field prepare the assistant

Parameters

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

Definition at line 4674 of file dlp_field.c.

create_field()

G_MODULE_EXPORT void create_field	(	GtkWidget *	widg,
		gpointer	data )

start an input creation assistant

Parameters

widg	the GtkWidget sending the signal
data	the associated data pointer

Definition at line 308 of file calc.c.

create_new_project_using_data()

void create_new_project_using_data ( atom_selection * selection )

extern

create new project using an atom selection

Parameters

selection

the atom selection to use

Definition at line 2060 of file popup.c.

create_qm_input_file()

void create_qm_input_file ( int c, int p, int s )

extern

initialize an ab-initio MD input file creation assistant

Parameters

c	0 = CPMD, 1 = CP2K
p	the target project
s	0 = ab-initio, 1 = QM-MM

Definition at line 1567 of file cpmd_init.c.

duplicate_ogl_selection()

atom_selection * duplicate_ogl_selection

(

atom_selection *

old_sel

)

copy an atom selection

Parameters

old_sel

the atom selection to copy

Definition at line 119 of file calc.c.

field_question()

void field_question	(	gchar *	question,
		GCallback	handler,
		gpointer	data )

ask the use to confirm something

Parameters

question	the text to display
handler	the callback to use
data	the data to transmit to the callback

Definition at line 103 of file calc.c.

new_atom_in_selection()

atom_in_selection * new_atom_in_selection ( int id, int sp )

extern

create a selected atom

Parameters

id	atom id
sp	atom species

Definition at line 428 of file selection.c.

num_angles()

int num_angles ( int i )

extern

number of distinct triplet(s) of atoms in selection

Parameters

i	the number of atom(s) in selection

Definition at line 195 of file selection.c.

num_bonds()

int num_bonds ( int i )

extern

number of distinct pair(s) of atoms in selection

Parameters

i	the number of atom(s) in selection

Definition at line 183 of file selection.c.

num_dihedrals()

int num_dihedrals ( int i )

extern

number of distinct quadruplet(s) of atoms in selection

Parameters

i	the number of atom(s) in selection

Definition at line 207 of file selection.c.

preserve_ogl_selection()

void preserve_ogl_selection

(

glwin *

view

)

copy the atom selection, so that it can be re-used once the input assistant is closed.

Parameters

view	the glwin the selection comes from

Definition at line 264 of file calc.c.

restore_ogl_selection()

void restore_ogl_selection

(

glwin *

view

)

restore a saved atom selection

Parameters

view	the glwin to restore the selection to

Definition at line 218 of file calc.c.

unselect_all_atoms()

void unselect_all_atoms

(

glwin *

view

)

remove all atom(s) from selection

Parameters

view	the glwin the selection comes from

Definition at line 182 of file calc.c.

Variable Documentation

force_mol

gboolean force_mol = FALSE

Definition at line 71 of file calc.c.

icalc

int icalc

Definition at line 73 of file calc.c.

icomb

int icomb

Definition at line 75 of file calc.c.

ident

int ident

Definition at line 74 of file calc.c.

idopt

int idopt

Definition at line 72 of file calc.c.

input_types

char* input_types[NINPUTS]

extern

Definition at line 71 of file m_tools.c.

qm_assistant

GtkWidget* qm_assistant

Definition at line 66 of file calc.c.

qm_coord

coord_info* qm_coord

Definition at line 69 of file calc.c.

qm_proj

project* qm_proj

Definition at line 67 of file calc.c.

qm_view

glwin* qm_view

Definition at line 68 of file calc.c.

qmbuffer

GtkTextBuffer* qmbuffer[MAXDATAQM+2]

Definition at line 70 of file calc.c.

selected_aspec

int selected_aspec

extern

Definition at line 179 of file popup.c.

selection_confirmed

gboolean selection_confirmed

Definition at line 77 of file calc.c.