atomes 1.1.15
atomes: an atomic scale modeling tool box
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read_isaacs.h
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1/* This file is part of the 'atomes' software
2
3'atomes' is free software: you can redistribute it and/or modify it under the terms
4of the GNU Affero General Public License as published by the Free Software Foundation,
5either version 3 of the License, or (at your option) any later version.
6
7'atomes' is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY;
8without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
9See the GNU General Public License for more details.
10
11You should have received a copy of the GNU Affero General Public License along with 'atomes'.
12If not, see <https://www.gnu.org/licenses/>
13
14Copyright (C) 2022-2024 by CNRS and University of Strasbourg */
15
22/*
23* This header file: 'read_isaacs.h'
24*
25* Contains:
26
27 - Function declarations to read / write ISAACS XML file
28
29*/
30
31#ifndef ISAACSRW_H_
32#define ISAACSRW_H_
33
34#include <libxml/encoding.h>
35#include <libxml/xmlwriter.h>
36#include <libxml/xmlreader.h>
37#include <libxml/parser.h>
38
39size_t strfind (int * ida);
40int XmlwriterFilename (const char *uri);
41int write_xml (const char * filetosave);
42gboolean file_exists (const char * filename);
43xmlNodePtr findnode (xmlNodePtr startnode, char * nname);
44int setprop (xmlNodePtr pnode);
45int testopening (char * tdata, char * tfichier);
46int setchemistry (xmlNodePtr xsnode);
47int setbox (xmlNodePtr boxnode);
48int setpbc (xmlNodePtr pbcnode);
49int setcutoffs (xmlNodePtr cutnode);
50int settime(xmlNodePtr timenode);
51
52int check_xml (const char * filetocheck);
53gchar * open_xml (const char * filetoread);
54#endif
gchar * filetoread
int setprop(xmlNodePtr pnode)
read chemical properties from XML node
int setbox(xmlNodePtr boxnode)
read box properties from node
xmlNodePtr findnode(xmlNodePtr startnode, char *nname)
find XML node
int settime(xmlNodePtr timenode)
read MD information from node
gboolean file_exists(const char *filename)
file exists ?
int testopening(char *tdata, char *tfichier)
test atomic coordinates file opening
int write_xml(const char *filetosave)
write XML file
size_t strfind(int *ida)
int check_xml(const char *filetocheck)
check the opening of ISAACS XML file
int XmlwriterFilename(const char *uri)
write ISAACS XML file
int setchemistry(xmlNodePtr xsnode)
read chemistry data from node
int setcutoffs(xmlNodePtr cutnode)
read bond cutoffs from node
gchar * open_xml(const char *filetoread)
Open ISAACS XML file.
int setpbc(xmlNodePtr pbcnode)
read the PBC information from node