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/**********************************************************************
aromatest.cpp - Test Open Babel aromaticity perception
Copyright (C) 2005-2006 Geoffrey R. Hutchison
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>
#if !HAVE_STRNCASECMP
extern "C" int strncasecmp(const char *s1, const char *s2, size_t n);
#endif
#include <stdio.h>
#include <iostream>
#include <fstream>
using namespace std;
using namespace OpenBabel;
int aromatest(int argc, char* argv[])
{
int defaultchoice = 1;
int choice = defaultchoice;
if (argc > 1) {
if(sscanf(argv[1], "%d", &choice) != 1) {
printf("Couldn't parse that input as a number\n");
return -1;
}
}
cout << endl << "# Testing aromaticity perception... " << endl;
#ifdef TESTDATADIR
string testdatadir(TESTDATADIR);
string filename = testdatadir + "aromatics.smi";
#else
string filename = "files/aromatics.smi";
#endif
#ifdef FORMATDIR
char env[BUFF_SIZE];
snprintf(env, BUFF_SIZE, "BABEL_LIBDIR=%s", FORMATDIR);
putenv(env);
#endif
ifstream ifs(filename.c_str());
if (!ifs)
{
cout << "Bail out! Cannot read input file!" << endl;
return(-1);
}
OBConversion conv(&ifs, &cout);
OBFormat* pFormat;
pFormat = conv.FormatFromExt("aromatics.smi");
if ( pFormat == NULL )
{
cout << "Bail out! Cannot read file format!" << endl;
return(-1);
}
// Finally, we can do some work!
OBMol mol;
unsigned int testCount = 0;
if (! conv.SetInAndOutFormats(pFormat, pFormat))
{
cout << "Bail out! File format isn't loaded" << endl;
return (-1);
}
int molCount;
switch(choice) {
case 1:
molCount = 0;
while(ifs.peek() != EOF && ifs.good())
{
mol.Clear();
conv.Read(&mol);
molCount++;
FOR_ATOMS_OF_MOL(atom, mol)
{
if (atom->IsHydrogen())
continue;
if (atom->IsAromatic())
cout << "ok " << ++testCount << "\n";
else
{
cout << "not ok " << ++testCount << " # atom isn't aromatic!\n";
cout << "# atom idx " << atom->GetIdx()
<< " in molecule " << molCount << " "
<< mol.GetTitle() << "\n";
}
}
} // while reading molecules
break;
default:
cout << "Test number " << choice << " does not exist!\n";
return -1;
}
return(0);
}
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