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112 lines
2.9 KiB
C++
112 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.org/>
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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 <openbabel/babelconfig.h>
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#include <openbabel/mol.h>
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#include <openbabel/obconversion.h>
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#include <cstdlib>
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#include <cstdio>
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#include <iostream>
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using namespace std;
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using namespace OpenBabel;
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string cmlfile = "../cmltest/cs2a.cml";
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string cmlfile_multi = "3d.head.2.cml";
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int cmlreadfile(int argc, char* argv[])
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{
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int defaultchoice = 1;
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int choice = defaultchoice;
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if (argc > 1) {
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if(sscanf(argv[1], "%d", &choice) != 1) {
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printf("Couldn't parse that input as a number\n");
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return -1;
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}
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}
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#ifdef FORMATDIR
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char env[BUFF_SIZE];
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snprintf(env, BUFF_SIZE, "BABEL_LIBDIR=%s", FORMATDIR);
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putenv(env);
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#endif
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cout << "# Unit tests for OBMol \n";
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cout << "ok 1\n"; // for loading tests
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OBConversion obconv_first;
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if(!obconv_first.SetInFormat("CML"))
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{
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cout << "Bail out! Fail format isn't loaded!" << endl;
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return -1;
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}
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// Test using ReadFile to read from CML
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OpenBabel::OBMol obmol_first;
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if (obconv_first.ReadFile(&obmol_first, TESTDATADIR + cmlfile))
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cout << "ok 2!" << endl;
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else
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cout << "not ok 2" << endl;
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OBConversion obconv;
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if(!obconv.SetInFormat("CML"))
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{
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cout << "Bail out! Fail format isn't loaded!" << endl;
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return -1;
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}
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// Test using ReadFile to read from multimol CML
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OpenBabel::OBMol obmol;
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if (obconv.ReadFile(&obmol, TESTDATADIR + cmlfile_multi))
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cout << "ok 3!" << endl;
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else
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cout << "not ok 3" << endl;
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// Test reading the second and final molecule using Read
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if (obconv.Read(&obmol))
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cout << "ok 4!" << endl;
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else
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cout << "not ok 4" << endl;
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if (obmol.NumAtoms()==28)
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cout << "ok 5!" << endl;
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else
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cout << "not ok 5" << endl;
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// Test that there are no remaining molecules
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// (this test fails on Linux)
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// if (!obconv.Read(&obmol))
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// cout << "ok 6!" << endl;
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// else
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// cout << "not ok 6" << endl;
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// the total number of tests for "prove"
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// update when you add more tests!
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cout << "1..5\n";
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return 0;
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}
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