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95 lines
2.4 KiB
C++
95 lines
2.4 KiB
C++
/**********************************************************************
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atom.cpp - Unit tests for Open Babel OBAtom 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/atom.h>
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#include <openbabel/obconversion.h>
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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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int atom(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 OBAtom \n";
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double *coordPtr;
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OBAtom emptyAtom, testAtom1, testAtom2;
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switch(choice) {
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case 1:
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break;
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case 2:
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// OBAtom isolation tests (no connection to residue, bond, molecule...)
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// Beat up on SetIdx
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testAtom1.SetIdx(0);
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cout << testAtom1.GetIdx() << "\n";
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testAtom1.SetIdx(-1);
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cout << testAtom1.GetIdx() << "\n";
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testAtom1.SetIdx(1);
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cout << "ok 3\n";
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break;
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case 3:
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// Beat up on atomic number
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testAtom1.SetAtomicNum(0);
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cout << testAtom1.GetAtomicNum() << "\n";
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testAtom1.SetAtomicNum(-1);
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cout << testAtom1.GetAtomicNum() << "\n";
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testAtom1.SetAtomicNum(200);
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cout << testAtom1.GetAtomicNum() << "\n";
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testAtom1.SetAtomicNum(300);
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cout << testAtom1.GetAtomicNum() << "\n";
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testAtom1.SetAtomicNum(1);
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cout << "ok 4\n";
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break;
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case 4:
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// PR#1373650
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coordPtr = testAtom1.GetCoordinate();
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cout << "ok 5\n";
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testAtom1.SetCoordPtr(&coordPtr);
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cout << "ok 6\n";
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break;
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default:
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cout << "Test number " << choice << " does not exist!\n";
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return -1;
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}
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return(0);
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}
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