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/**********************************************************************
multicml.cpp - Test handling of cml files with multiple molecules.
Copyright (C) 2015 David R. Koes
This file is part of the Open Babel project.
For more information, see <http://openbabel.org/>
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation version 2 of the License.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
***********************************************************************/
// used to set import/export for Cygwin DLLs
#ifdef WIN32
#define USING_OBDLL
#endif
#include <openbabel/babelconfig.h>
#include <openbabel/mol.h>
#include <openbabel/obconversion.h>
#include <stdio.h>
#include <iostream>
#include <fstream>
using namespace std;
using namespace OpenBabel;
//The XML reader was reading up to </cml>.
//When Read was called on this, it would not return false.
// 1
// reads in molecules from a file
int multicmltest(int argc, char* argv[])
{
int choice = 1;
if (argc > 1) {
if(sscanf(argv[1], "%d", &choice) != 1) {
printf("Couldn't parse that input as a number\n");
return -1;
}
}
if(choice != 1) //eh, not bothering to split this up
{
cout << "Test number " << choice << " does not exist!\n";
return -1;
}
cout << endl << "# Testing handling of multi-molecule cml files... " << endl;
#ifdef TESTDATADIR
string testdatadir(TESTDATADIR);
string infile = testdatadir + "c3.cml";
#else
string infile = "files/c3.cml";
#endif
#ifdef FORMATDIR
char env[BUFF_SIZE];
snprintf(env, BUFF_SIZE, "BABEL_LIBDIR=%s", FORMATDIR);
putenv(env);
#endif
ifstream ifs(infile.c_str());
if (!ifs)
{
cout << "Bail out! Cannot read c3.cml!" << endl;
return(-1);
}
OBMol mol;
OBConversion conv(&ifs);
conv.SetInFormat("CML");
int cnt = 0;
while(conv.Read(&mol))
{
cnt++;
}
if(cnt != 3)
{
cout << "Wrong number of molecules found in file " << cnt << "\n";
return -1;
}
return(0);
}
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