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e3041d89ee
SMARTS testing.
* test/files/formalchargeresults.txt, test/files/ringresults.txt,
test/files/formularesults.txt, test/files/smartsresults.txt:
Update for changes to attype.00.smi using generate.sh.
130 lines
2.9 KiB
C++
130 lines
2.9 KiB
C++
/**********************************************************************
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mol.cpp - Unit tests for Open Babel OBMol class
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Copyright (C) 2005-2006 Geoffrey R. Hutchison
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This file is part of the Open Babel project.
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For more information, see <http://openbabel.sourceforge.net/>
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This program is free software; you can redistribute it and/or modify
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it under the terms of the GNU General Public License as published by
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the Free Software Foundation version 2 of the License.
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This program is distributed in the hope that it will be useful,
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but WITHOUT ANY WARRANTY; without even the implied warranty of
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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GNU General Public License for more details.
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***********************************************************************/
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// used to set import/export for Cygwin DLLs
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#ifdef WIN32
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#define USING_OBDLL
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#endif
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#include "babelconfig.h"
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#include "mol.h"
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#include "obconversion.h"
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#include <stdio.h>
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#include <iostream>
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using namespace std;
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using namespace OpenBabel;
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#ifdef TESTDATADIR
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string testdatadir = TESTDATADIR;
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string d2file = testdatadir + "test2d.xyz";
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string d3file = testdatadir + "test3d.xyz";
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#else
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string d2file = "files/test2d.xyz";
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string d3file = "files/test3d.xyz";
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#endif
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int main(int argc,char *argv[])
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{
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// turn off slow sync with C-style output (we don't use it anyway).
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std::ios::sync_with_stdio(false);
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if (argc != 1)
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{
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cout << "Usage: mol" << endl;
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cout << " Unit tests for OBMol " << endl;
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return(-1);
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}
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cout << "# Unit tests for OBMol \n";
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// the number of tests for "prove"
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cout << "1..8\n";
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cout << "ok 1\n"; // for loading tests
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OBMol emptyMol, testMol1;
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cout << "ok 2\n"; // ctor works
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testMol1.ReserveAtoms(-1);
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testMol1.ReserveAtoms(0);
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testMol1.ReserveAtoms(2);
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cout << "ok 3\n";
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// atom component tests
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if (testMol1.NumAtoms() == 0) {
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cout << "ok 4\n";
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} else {
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cout << "not ok 4\n";
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}
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testMol1.NewAtom();
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if (testMol1.NumAtoms() == 1) {
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cout << "ok 5\n";
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} else {
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cout << "not ok 5\n";
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}
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testMol1.NewAtom();
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testMol1.AddBond(1, 2, 1);
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if (testMol1.NumBonds() == 1) {
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cout << "ok 6\n";
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} else {
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cout << "not ok 6\n";
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}
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testMol1.Clear();
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if (testMol1.NumAtoms() == 0) {
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cout << "ok 7\n";
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} else {
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cout << "not ok 7\n";
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}
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ifstream ifs1(d3file.c_str());
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if (!ifs1)
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{
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cout << "Bail out! Cannot read input file!" << endl;
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return(-1);
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}
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OBConversion conv(&ifs1, &cout);
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OBFormat* pFormat;
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pFormat = conv.FindFormat("XYZ");
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if ( pFormat == NULL )
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{
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cout << "Bail out! Cannot read file format!" << endl;
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return(-1);
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}
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if (! conv.SetInAndOutFormats(pFormat, pFormat))
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{
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cout << "Bail out! File format isn't loaded" << endl;
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return (-1);
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}
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OBMol testMol2D, testMol3D;
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if (conv.Read(&testMol3D))
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cout << "ok 8\n";
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else
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cout << "not ok 8\n";
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// testMol3D.Center();
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return(0);
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}
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