read_isaacs.c File Reference

Functions to read an ISAACS XML file
Functions to write an ISAACS XML file. More...

#include <libxml/encoding.h>
#include <libxml/xmlwriter.h>
#include <libxml/xmlreader.h>
#include <libxml/parser.h>
#include "global.h"
#include "interface.h"
#include "callbacks.h"

Include dependency graph for read_isaacs.c:

Go to the source code of this file.

Macros
#define	MY_ENCODING   "UTF-8"
#define	NFORMATS   7

Functions
int	open_coordinate_file (int id)
	try to open coordinate file, type is based of id
size_t	strfind (char *ida)
	size of a string without spaces
int	XmlwriterFilename (const char *uri)
	write ISAACS XML file
int	write_xml (const char *filetosave)
	write XML file
gboolean	file_exists (const char *filename)
	file exists ?
xmlNodePtr	findnode (xmlNodePtr startnode, char *nname)
	find XML node
int	get_spec_from_data (xmlChar *data)
	get atomic species from data
int	setprop (xmlNodePtr pnode)
	read chemical properties from XML node
int	testopening (char *tdata, char *tfichier)
	test atomic coordinates file opening
int	setchemistry (xmlNodePtr xsnode)
	read chemistry data from node
int	setbox (xmlNodePtr boxnode)
	read box properties from node
int	setpbc (xmlNodePtr pbcnode)
	read the PBC information from node
int	setcutoffs (xmlNodePtr cutnode)
	read bond cutoffs from node
int	settime (xmlNodePtr timenode)
	read MD information from node
int	check_xml (const char *filetocheck)
	check the opening of ISAACS XML file
gchar *	open_xml (const char *filetoread)
	Open ISAACS XML file.

Variables
char *	reg_types [NFORMATS]

Detailed Description

Functions to read an ISAACS XML file
Functions to write an ISAACS XML 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 read_isaacs.c.

Macro Definition Documentation

MY_ENCODING

#define MY_ENCODING   "UTF-8"

Definition at line 66 of file read_isaacs.c.

NFORMATS

#define NFORMATS   7

Definition at line 70 of file read_isaacs.c.

Function Documentation

check_xml()

int check_xml

(

const char *

filetocheck

)

check the opening of ISAACS XML file

Parameters

filetocheck

File name

Definition at line 1237 of file read_isaacs.c.

file_exists()

gboolean file_exists

(

const char *

filename

)

file exists ?

Parameters

filename

File name

Definition at line 529 of file read_isaacs.c.

findnode()

xmlNodePtr findnode	(	xmlNodePtr	startnode,
		char *	nname )

find XML node

Parameters

startnode	Starting node
nname	Node name to find

Definition at line 548 of file read_isaacs.c.

get_spec_from_data()

int get_spec_from_data

(

xmlChar *

data

)

get atomic species from data

Parameters

data

the data

Definition at line 571 of file read_isaacs.c.

open_coordinate_file()

int open_coordinate_file ( int id )

extern

try to open coordinate file, type is based of id

Parameters

id	file type to open

Definition at line 1269 of file callbacks.c.

open_xml()

gchar * open_xml

(

const char *

filetoread

)

Open ISAACS XML file.

Parameters

filetoread

File name

Definition at line 1409 of file read_isaacs.c.

setbox()

int setbox

(

xmlNodePtr

boxnode

)

read box properties from node

Parameters

boxnode

the XML node

Definition at line 867 of file read_isaacs.c.

setchemistry()

int setchemistry

(

xmlNodePtr

xsnode

)

read chemistry data from node

Parameters

xsnode

the XML node

Definition at line 773 of file read_isaacs.c.

setcutoffs()

int setcutoffs

(

xmlNodePtr

cutnode

)

read bond cutoffs from node

Parameters

cutnode

the XML node

Definition at line 1114 of file read_isaacs.c.

setpbc()

int setpbc

(

xmlNodePtr

pbcnode

)

read the PBC information from node

Parameters

pbcnode

the XML node

Definition at line 1060 of file read_isaacs.c.

setprop()

int setprop

(

xmlNodePtr

pnode

)

read chemical properties from XML node

Parameters

pnode

the XML node

Definition at line 591 of file read_isaacs.c.

settime()

int settime

(

xmlNodePtr

timenode

)

read MD information from node

Parameters

timenode

the XML node

Definition at line 1177 of file read_isaacs.c.

strfind()

size_t strfind

(

char *

ida

)

size of a string without spaces

Parameters

ida

Definition at line 87 of file read_isaacs.c.

testopening()

int testopening	(	char *	tdata,
		char *	tfichier )

test atomic coordinates file opening

Parameters

tdata	Type of coordinates
tfichier	File name

Definition at line 697 of file read_isaacs.c.

write_xml()

int write_xml

(

const char *

filetosave

)

write XML file

Parameters

filetosave

File to write

Definition at line 507 of file read_isaacs.c.

XmlwriterFilename()

int XmlwriterFilename

(

const char *

uri

)

write ISAACS XML file

Parameters

*uri	the file name

Definition at line 110 of file read_isaacs.c.

Variable Documentation

reg_types

char* reg_types[NFORMATS]

Initial value:

= {"XYZ file",
                              "Chem3D file",
                              "CPMD trajectory",
                              "VASP trajectory",
                              "multiple XYZ file",
                              "multiple Chem3D file",
                              "PDB file"}

Definition at line 72 of file read_isaacs.c.