mirror of
https://github.com/openbabel/openbabel.git
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138 lines
3.4 KiB
C++
138 lines
3.4 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 <openbabel/atom.h>
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#include <cstdlib>
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#include <cstdio>
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#include <iostream>
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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 pdbreadfile(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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string pdbfile;
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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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switch(choice) {
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case 1:
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pdbfile = "00T_ideal.pdb";
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break;
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case 2:
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pdbfile = "00T_nonstandard.pdb";
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break;
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case 3:
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pdbfile = "00T_ideal_het.pdb";
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break;
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case 4:
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pdbfile = "00T_nonstandard_het.pdb";
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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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#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;
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if(!obconv.SetInFormat("PDB"))
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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 PDB
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OpenBabel::OBMol obmol;
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if (obconv.ReadFile(&obmol, TESTDATADIR + pdbfile))
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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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if (obmol.NumAtoms()==22)
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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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if (obmol.GetAtom(10)->GetAtomicNum() == OBElements::Chlorine)
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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.GetAtom(6)->GetAtomicNum() == OBElements::Nitrogen)
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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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if (obmol.GetAtom(12)->GetAtomicNum() == OBElements::Hydrogen)
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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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if (obmol.GetAtom(13)->GetAtomicNum() == OBElements::Hydrogen)
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cout << "ok 7!" << endl;
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else
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cout << "not ok 7" << endl;
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if (obmol.GetAtom(14)->GetAtomicNum() == OBElements::Hydrogen)
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cout << "ok 8!" << endl;
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else
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cout << "not ok 8" << 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..6\n";
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return 0;
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}
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