Function declarations for reading atomes project file
Function declarations for saving atomes project file. More...

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Macros
#define	IODEBUG FALSE

Functions
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
int	read_atom_a (FILE fp, project this_proj, int s, int a)
	read atom properties from file (a)
int	read_atom_b (FILE fp, project this_proj, int s, int a)
	read atom properties from file (b)
int	read_opengl_image (FILE fp, project this_proj, image *img, int sid)
	read OpenGL image properties from file
int	read_project_curve (FILE *fp, int wid, int pid)
	read a project curve from file
int	read_mol (FILE *fp)
	read molecule(s) information from file
int	read_bonding (FILE *fp)
	read bonding information from file
int	read_dlp_field_data (FILE fp, project this_proj)
	read force field data from file
int	read_lmp_field_data (FILE fp, project this_proj)
	read LAMMPS field data from file
int	read_cpmd_data (FILE fp, int cid, project this_proj)
	read CPMD data from file
int	read_cp2k_data (FILE fp, int cid, project this_proj)
	read CP2K data from file
gchar *	read_this_string (FILE *fp)
	is there a string to read in this file ? yes do it
void	alloc_proj_data (project *this_proj, int cid)
	allocate data
int	open_project (FILE *fp, int wid)
	open atomes project file
int	save_atom_a (FILE fp, project this_proj, int s, int a)
	save atom data to file (a)
int	save_opengl_image (FILE fp, project this_proj, image *img, int sid)
	save OpenGL image properties to file
int	save_project_curve (FILE fp, project this_proj, int wid, int rid, int cid)
	save project curve to file
int	save_dlp_field_data (FILE fp, project this_proj)
	save force field data to file
int	save_lmp_field_data (FILE fp, project this_proj)
	save LAMMPS force field data to file
int	save_cpmd_data (FILE fp, int cid, project this_proj)
	save CPMD data to file
int	save_cp2k_data (FILE fp, int cid, project this_proj)
	save CP2K data to file
int	save_this_string (FILE fp, gchar string)
	save string to file
int	save_mol (FILE fp, project this_proj)
	save molecule information to file
int	save_bonding (FILE fp, project this_proj)
	save bonding information to file
int	save_project (FILE fp, project this_proj, int wid)
	save project to file
G_MODULE_EXPORT void	set_color_map (GtkWidget *widg, gpointer data)
	set color map callback
int *	save_color_map (glwin *view)
	save atoms and polyhedra color maps
void	restore_color_map (glwin view, int colm)
	restore saved color maps
colormap *	allocate_color_map (int pts, project *this_proj)
	allocate custom color map data
gboolean	setup_custom_color_map (float data, project this_proj, gboolean init)
	prepare the custom color map data
G_MODULE_EXPORT gboolean	edit_tab (GtkWidget widget, GdkEventButton event, gpointer fdata)
void	init_curves_and_calc (project *this_proj)
	for a project reset analysis, curves, data to not performed
void	init_project (gboolean alloc_box)
	initialize a new project
void	update_analysis_availability (project *this_proj)
	update analysis availability for a target projet
int	update_project ()
	update project: send data to Fortran90, and update calculation interactors
void	clean_view ()
	clean the main window
void	view_buffer (GtkTextBuffer *buffer)
	set a text buffer in the main window or an image
void	update_insert_combos ()
	update some GtkComboBox in the workspace if a project is removed
void	close_project (project *to_close)
	close a project
void	to_close_this_project (int to_activate, project *this_proj)
	to close this project
void	hide_current_project (project *to_hide)
void	active_project_changed (int id)
	change the active project
void	opengl_project_changed (int id)
	change the OpenGL project
G_MODULE_EXPORT void	on_close_activate (GtkWidget *widg, gpointer cdata)
	signal to close a project
void	add_project (GtkTreeStore *store, int i)
	add project to the GtkTreeStore of the workspace
void	debugiocurve (project this_proj, gboolean win, int rid, int cid, gchar iost)
	debug and print some info about the curves in a project
void	debugioproj (project this_proj, gchar iost)
	debug project info

Variables
float	project_file_version
gboolean	reading_project
atomes_error *	project_error

Detailed Description

Function declarations for reading atomes project file
Function declarations for saving atomes project 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 project.h.

Macro Definition Documentation

◆ IODEBUG

#define IODEBUG FALSE

Definition at line 40 of file project.h.

Function Documentation

◆ active_project_changed()

void active_project_changed ( int id )

extern

change the active project

Parameters

id	the id of the new active project

Definition at line 220 of file update_p.c.

◆ add_project()

void add_project	(	GtkTreeStore *	store,
		int	i )

extern

add project to the GtkTreeStore of the workspace

Parameters

store	the GtkTreeStore
i	the id of the project to add

Definition at line 104 of file workspace.c.

◆ alloc_proj_data()

void alloc_proj_data	(	project *	this_proj,
		int	cid )

extern

allocate data

Parameters

this_proj	the target project
cid	Allocate chemistry data (1/0)

Definition at line 224 of file open_p.c.

◆ allocate_color_map()

colormap * allocate_color_map	(	int	pts,
		project *	this_proj )

extern

allocate custom color map data

Parameters

pts	the number of data point(s) to create
this_proj	the target project

Definition at line 188 of file m_map.c.

◆ clean_view()

void clean_view ( )

extern

clean the main window

Definition at line 288 of file gui.c.

◆ close_project()

void close_project ( project * to_close )

extern

close a project

Parameters

to_close the project to close

Definition at line 260 of file close_p.c.

◆ debugiocurve()

void debugiocurve	(	project *	this_proj,
		gboolean	win,
		int	rid,
		int	cid,
		gchar *	iost )

extern

debug and print some info about the curves in a project

Parameters

this_proj	the target project
win	curve window exists (1/0)
rid	analysis id
cid	curve id
iost	input or output information

Definition at line 54 of file debugio.c.

◆ debugioproj()

void debugioproj	(	project *	this_proj,
		gchar *	iost )

extern

debug project info

Parameters

this_proj	the target project
iost	input or output information

Definition at line 210 of file debugio.c.

◆ edit_tab()

G_MODULE_EXPORT gboolean edit_tab	(	GtkWidget *	widget,
		GdkEventButton *	event,
		gpointer	fdata )

extern

◆ hide_current_project()

void hide_current_project ( project * to_hide )

extern

◆ init_curves_and_calc()

void init_curves_and_calc ( project * this_proj )

extern

for a project reset analysis, curves, data to not performed

Parameters

this_proj the target project

Definition at line 69 of file init_p.c.

◆ init_project()

void init_project ( gboolean alloc_box )

extern

initialize a new project

Parameters

alloc_box allocate data for the MD box (1/0)

Definition at line 273 of file init_p.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.

◆ on_close_activate()

G_MODULE_EXPORT void on_close_activate	(	GtkWidget *	widg,
		gpointer	cdata )

extern

signal to close a project

Parameters

widg	the GtkWidget sending the signal
cdata	the associated data pointer

Definition at line 503 of file close_p.c.

◆ open_project()

int open_project	(	FILE *	fp,
		int	wid )

extern

open atomes project file

Parameters

fp	the file pointer
wid	reading workspace (1/0)

Definition at line 308 of file open_p.c.

◆ opengl_project_changed()

void opengl_project_changed ( int id )

extern

change the OpenGL project

Parameters

id	the id of the new OpenGL project

Definition at line 296 of file update_p.c.

◆ read_atom_a()

int read_atom_a	(	FILE *	fp,
		project *	this_proj,
		int	s,
		int	a )

extern

read atom properties from file (a)

Parameters

fp	the file pointer
this_proj	the target project
s	the MD step
a	the atom number

Definition at line 62 of file read_opengl.c.

◆ read_atom_b()

int read_atom_b	(	FILE *	fp,
		project *	this_proj,
		int	s,
		int	a )

extern

read atom properties from file (b)

Parameters

fp	the file pointer
this_proj	the target project
s	the MD step
a	the atom number

Definition at line 84 of file read_opengl.c.

◆ read_bonding()

int read_bonding ( FILE * fp )

extern

read bonding information from file

Parameters

fp	the file pointer

Definition at line 52 of file read_bond.c.

◆ read_cp2k_data()

int read_cp2k_data	(	FILE *	fp,
		int	cid,
		project *	this_proj )

extern

read CP2K data from file

Parameters

fp	the file pointer
cid	CP2K id (0 = ab-initio, 1 = QM-MM)
this_proj	the target project

Definition at line 225 of file read_qm.c.

◆ read_cpmd_data()

int read_cpmd_data	(	FILE *	fp,
		int	cid,
		project *	this_proj )

extern

read CPMD data from file

Parameters

fp	the file pointer
cid	CPMD id (0 = ab-initio, 1 = QM-MM)
this_proj	the target project

Definition at line 133 of file read_qm.c.

◆ read_dlp_field_data()

int read_dlp_field_data	(	FILE *	fp,
		project *	this_proj )

extern

read force field data from file

Parameters

fp	the file pointer
this_proj	the target project

Definition at line 496 of file read_field.c.

◆ read_lmp_field_data()

int read_lmp_field_data	(	FILE *	fp,
		project *	this_proj )

extern

read LAMMPS field data from file

Parameters

fp	the file pointer
this_proj	the target project

Definition at line 627 of file read_field.c.

◆ read_mol()

int read_mol ( FILE * fp )

extern

read molecule(s) information from file

Parameters

fp	the file pointer

Definition at line 92 of file read_mol.c.

◆ read_opengl_image()

int read_opengl_image	(	FILE *	fp,
		project *	this_proj,
		image *	img,
		int	sid )

extern

read OpenGL image properties from file

Parameters

fp	the file pointer
this_proj	the target project
img	the latest image to store the data
sid	the number of chemical species

Definition at line 381 of file read_opengl.c.

◆ read_project_curve()

int read_project_curve	(	FILE *	fp,
		int	wid,
		int	pid )

extern

read a project curve from file

Parameters

fp	the file pointer
wid	reading workspace (1/0)
pid	the active project id

Definition at line 77 of file read_curve.c.

◆ read_this_string()

gchar * read_this_string ( FILE * fp )

extern

is there a string to read in this file ? yes do it

Parameters

fp	the file pointer

Definition at line 109 of file open_p.c.

◆ restore_color_map()

void restore_color_map	(	glwin *	view,
		int *	colm )

extern

restore saved color maps

Parameters

view	the target glwin
colm	the saved color map values

Definition at line 98 of file bdcall.c.

◆ save_atom_a()

int save_atom_a	(	FILE *	fp,
		project *	this_proj,
		int	s,
		int	a )

extern

save atom data to file (a)

Parameters

fp	the file pointer
this_proj	the target project
s	the MD step
a	the atom number

Definition at line 57 of file save_opengl.c.

◆ save_bonding()

int save_bonding	(	FILE *	fp,
		project *	this_proj )

extern

save bonding information to file

Parameters

fp	the file pointer
this_proj	the target project

Definition at line 50 of file save_bond.c.

◆ save_color_map()

int * save_color_map ( glwin * view )

extern

save atoms and polyhedra color maps

Parameters

view	the target glwin

Definition at line 82 of file bdcall.c.

◆ save_cp2k_data()

int save_cp2k_data	(	FILE *	fp,
		int	cid,
		project *	this_proj )

extern

save CP2K data to file

Parameters

fp	the file pointer
cid	the CP2K id (0 = ab-initio, 1 = QM-MM)
this_proj	the target project

Definition at line 189 of file save_qm.c.

◆ save_cpmd_data()

int save_cpmd_data	(	FILE *	fp,
		int	cid,
		project *	this_proj )

extern

save CPMD data to file

Parameters

fp	the file pointer
cid	the CPMD id (0 = ab-initio, 1 = QM-MM)
this_proj	the target project

Definition at line 109 of file save_qm.c.

◆ save_dlp_field_data()

int save_dlp_field_data	(	FILE *	fp,
		project *	this_proj )

extern

save force field data to file

Parameters

fp	the file pointer
this_proj	the target project

Definition at line 447 of file save_field.c.

◆ save_lmp_field_data()

int save_lmp_field_data	(	FILE *	fp,
		project *	this_proj )

extern

save LAMMPS force field data to file

Parameters

fp	the file pointer
this_proj	the target project

Definition at line 540 of file save_field.c.

◆ save_mol()

int save_mol	(	FILE *	fp,
		project *	this_proj )

extern

save molecule information to file

Parameters

fp	the file pointer
this_proj	the target project

Definition at line 106 of file save_mol.c.

◆ save_opengl_image()

int save_opengl_image	(	FILE *	fp,
		project *	this_proj,
		image *	img,
		int	sid )

extern

save OpenGL image properties to file

Parameters

fp	the file pointer
this_proj	the target project
img	the image that contains the data
sid	the number of chemical species

Definition at line 222 of file save_opengl.c.

◆ save_project()

int save_project	(	FILE *	fp,
		project *	this_proj,
		int	wid )

extern

save project to file

Parameters

fp	the file pointer
this_proj	the target project
wid	saving workspace (1/0)

Definition at line 153 of file save_p.c.

◆ save_project_curve()

int save_project_curve	(	FILE *	fp,
		project *	this_proj,
		int	wid,
		int	rid,
		int	cid )

extern

save project curve to file

Parameters

fp	the file pointer
this_proj	the target project
wid	saving workspace (1/0)
rid	the calculation to save
cid	the curve id to save

Definition at line 75 of file save_curve.c.

◆ save_this_string()

int save_this_string	(	FILE *	fp,
		gchar *	string )

extern

save string to file

Parameters

fp	the file pointer
string	the string to save

Definition at line 50 of file save_p.c.

◆ set_color_map()

G_MODULE_EXPORT void set_color_map	(	GtkWidget *	widg,
		gpointer	data )

extern

set color map callback

Parameters

widg	the GtkWidget sending the signal
data	the associated data pointer

Definition at line 1011 of file m_map.c.

◆ setup_custom_color_map()

gboolean setup_custom_color_map	(	float *	data,
		project *	this_proj,
		gboolean	init )

extern

prepare the custom color map data

Parameters

data	data value(s) if any
this_proj	the target project
init	initialize color map (0= no, 1= yes)

Definition at line 211 of file m_map.c.

◆ to_close_this_project()

void to_close_this_project	(	int	to_activate,
		project *	this_proj )

extern

to close this project

Parameters

to_activate	If the workspace is not empty, activate first another project
this_proj	the target project

Definition at line 479 of file close_p.c.

◆ update_analysis_availability()

void update_analysis_availability ( project * this_proj )

extern

update analysis availability for a target projet

Parameters

this_proj the target project

Definition at line 121 of file update_p.c.

◆ update_insert_combos()

void update_insert_combos ( )

extern

update some GtkComboBox in the workspace if a project is removed

Definition at line 65 of file close_p.c.

◆ update_project()

int update_project ( )

extern

update project: send data to Fortran90, and update calculation interactors

Definition at line 162 of file update_p.c.

◆ view_buffer()

void view_buffer ( GtkTextBuffer * buffer )

extern

set a text buffer in the main window or an image

Parameters

buffer the GtkTextBuffer to display

Definition at line 311 of file gui.c.

Variable Documentation

◆ project_error

atomes_error* project_error

extern

Definition at line 155 of file callbacks.c.

◆ project_file_version

float project_file_version

extern

Definition at line 74 of file open_p.c.

◆ reading_project

gboolean reading_project

extern

Definition at line 43 of file read_curve.c.

Macros

Functions

Variables

Detailed Description

Macro Definition Documentation

◆ IODEBUG

Function Documentation

◆ active_project_changed()

◆ add_project()

◆ alloc_proj_data()

◆ allocate_color_map()

◆ clean_view()

◆ close_project()

◆ debugiocurve()

◆ debugioproj()

◆ edit_tab()

◆ hide_current_project()

◆ init_curves_and_calc()

◆ init_project()

◆ num_angles()

◆ num_bonds()

◆ num_dihedrals()

◆ on_close_activate()

◆ open_project()

◆ opengl_project_changed()

◆ read_atom_a()

◆ read_atom_b()

◆ read_bonding()

◆ read_cp2k_data()

◆ read_cpmd_data()

◆ read_dlp_field_data()

◆ read_lmp_field_data()

◆ read_mol()

◆ read_opengl_image()

◆ read_project_curve()

◆ read_this_string()

◆ restore_color_map()

◆ save_atom_a()

◆ save_bonding()

◆ save_color_map()

◆ save_cp2k_data()

◆ save_cpmd_data()

◆ save_dlp_field_data()

◆ save_lmp_field_data()

◆ save_mol()

◆ save_opengl_image()

◆ save_project()

◆ save_project_curve()

◆ save_this_string()

◆ set_color_map()

◆ setup_custom_color_map()

◆ to_close_this_project()

◆ update_analysis_availability()

◆ update_insert_combos()

◆ update_project()

◆ view_buffer()

Variable Documentation

◆ project_error

◆ project_file_version

◆ reading_project