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96 lines
2.3 KiB
C++
96 lines
2.3 KiB
C++
/**********************************************************************
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multicml.cpp - Test handling of cml files with multiple molecules.
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Copyright (C) 2015 David R. Koes
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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 <cstdlib>
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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 <cstdio>
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#include <iostream>
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#include <fstream>
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using namespace std;
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using namespace OpenBabel;
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//The XML reader was reading up to </cml>.
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//When Read was called on this, it would not return false.
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// 1
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// reads in molecules from a file
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int multicmltest(int argc, char* argv[])
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{
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int choice = 1;
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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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if(choice != 1) //eh, not bothering to split this up
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{
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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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cout << endl << "# Testing handling of multi-molecule cml files... " << endl;
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#ifdef TESTDATADIR
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string testdatadir(TESTDATADIR);
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string infile = testdatadir + "c3.cml";
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#else
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string infile = "files/c3.cml";
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#endif
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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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ifstream ifs(infile.c_str());
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if (!ifs)
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{
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cout << "Bail out! Cannot read c3.cml!" << endl;
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return(-1);
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}
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OBMol mol;
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OBConversion conv(&ifs);
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conv.SetInFormat("CML");
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int cnt = 0;
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while(conv.Read(&mol))
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{
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cnt++;
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}
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if(cnt != 3)
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{
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cout << "Wrong number of molecules found in file " << cnt << "\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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