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65 lines
1.6 KiB
C++
65 lines
1.6 KiB
C++
/**********************************************************************
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data.cpp - Unit tests for Open Babel data classes
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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 <math.h>
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#include <stdio.h>
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#include <iostream>
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#include <openbabel/mol.h>
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#include <openbabel/data.h>
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#include <openbabel/elements.h>
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using namespace std;
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using namespace OpenBabel;
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int datatest(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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cout << "# Unit tests for data tables \n";
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// the number of tests for "prove"
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cout << "1..2\n";
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cout << "ok 1\n"; // for loading tests
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double mass = OBElements::GetMass(2);
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if ( fabs(mass - 4.0026 ) < 2e-3 )
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cout << "ok 2\n";
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else
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cout << "not ok 2\n";
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return(0);
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}
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