Functions to read an ISAACS XML file
Functions to write an ISAACS XML file.
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#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"
Go to the source code of this file.
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int | open_coordinate_file (int id) |
| try to open coordinate file, type is based of id
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size_t | strfind (char *ida) |
| size of a string without spaces
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int | XmlwriterFilename (const char *uri) |
| write ISAACS XML file
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int | write_xml (const char *filetosave) |
| write XML file
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gboolean | file_exists (const char *filename) |
| file exists ?
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xmlNodePtr | findnode (xmlNodePtr startnode, char *nname) |
| find XML node
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int | get_spec_from_data (xmlChar *data) |
| get atomic species from data
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int | setprop (xmlNodePtr pnode) |
| read chemical properties from XML node
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int | testopening (char *tdata, char *tfichier) |
| test atomic coordinates file opening
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int | setchemistry (xmlNodePtr xsnode) |
| read chemistry data from node
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int | setbox (xmlNodePtr boxnode) |
| read box properties from node
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int | setpbc (xmlNodePtr pbcnode) |
| read the PBC information from node
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int | setcutoffs (xmlNodePtr cutnode) |
| read bond cutoffs from node
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int | settime (xmlNodePtr timenode) |
| read MD information from node
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int | check_xml (const char *filetocheck) |
| check the opening of ISAACS XML file
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gchar * | open_xml (const char *filetoread) |
| Open ISAACS XML file.
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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.
◆ MY_ENCODING
#define MY_ENCODING "UTF-8" |
◆ NFORMATS
◆ check_xml()
int check_xml |
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const char * | filetocheck | ) |
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check the opening of ISAACS XML file
- Parameters
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Definition at line 1237 of file read_isaacs.c.
◆ file_exists()
gboolean file_exists |
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const char * | filename | ) |
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◆ findnode()
xmlNodePtr findnode |
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xmlNodePtr | startnode, |
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char * | nname ) |
find XML node
- Parameters
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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 |
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xmlChar * | data | ) |
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get atomic species from data
- Parameters
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Definition at line 571 of file read_isaacs.c.
◆ open_coordinate_file()
int open_coordinate_file |
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int | id | ) |
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extern |
try to open coordinate file, type is based of id
- Parameters
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Definition at line 1269 of file callbacks.c.
◆ open_xml()
gchar * open_xml |
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const char * | filetoread | ) |
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◆ setbox()
int setbox |
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xmlNodePtr | boxnode | ) |
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read box properties from node
- Parameters
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Definition at line 867 of file read_isaacs.c.
◆ setchemistry()
int setchemistry |
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xmlNodePtr | xsnode | ) |
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read chemistry data from node
- Parameters
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Definition at line 773 of file read_isaacs.c.
◆ setcutoffs()
int setcutoffs |
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xmlNodePtr | cutnode | ) |
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read bond cutoffs from node
- Parameters
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Definition at line 1114 of file read_isaacs.c.
◆ setpbc()
int setpbc |
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xmlNodePtr | pbcnode | ) |
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read the PBC information from node
- Parameters
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Definition at line 1060 of file read_isaacs.c.
◆ setprop()
int setprop |
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xmlNodePtr | pnode | ) |
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read chemical properties from XML node
- Parameters
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Definition at line 591 of file read_isaacs.c.
◆ settime()
int settime |
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xmlNodePtr | timenode | ) |
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read MD information from node
- Parameters
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Definition at line 1177 of file read_isaacs.c.
◆ strfind()
size_t strfind |
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char * | ida | ) |
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size of a string without spaces
- Parameters
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Definition at line 87 of file read_isaacs.c.
◆ testopening()
int testopening |
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char * | tdata, |
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char * | tfichier ) |
test atomic coordinates file opening
- Parameters
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tdata | Type of coordinates |
tfichier | File name |
Definition at line 697 of file read_isaacs.c.
◆ write_xml()
int write_xml |
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const char * | filetosave | ) |
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◆ XmlwriterFilename()
int XmlwriterFilename |
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const char * | uri | ) |
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◆ reg_types
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.