mirror of
https://github.com/openbabel/openbabel.git
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158 lines
3.1 KiB
C++
158 lines
3.1 KiB
C++
/**********************************************************************
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conversion.cpp - Unit tests for Open Babel OBConversion 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 <cstdio>
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#include <iostream>
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#include <cstdlib>
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using namespace std;
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using namespace OpenBabel;
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int conversion(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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// Define location of file formats for testing
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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 OBConversion \n";
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// the number of tests for "prove"
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cout << "1..9\n";
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cout << "ok 1\n"; // for loading tests
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OBMol obMol;
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OBConversion obConversion;
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obConversion.SetInAndOutFormats("smi", "mdl");
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cout << "ok 2\n";
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obConversion.ReadString(&obMol, "C1=CC=CS1");
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cout << "ok 3\n";
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if (obMol.NumAtoms() == 5) {
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cout << "ok 4\n";
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} else {
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cout << "not ok 4\n";
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}
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obMol.AddHydrogens();
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if (obMol.NumAtoms() == 9) {
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cout << "ok 5\n";
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} else {
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cout << "not ok 5\n";
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}
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if ( (obConversion.WriteString(&obMol)).length() > 0)
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cout << "ok 6\n";
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else
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cout << "not ok 6\n";
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// PR#1474265
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obConversion.WriteFile(&obMol, "test.mdl");
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ifstream ifs("test.mdl");
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if (ifs.good())
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cout << "ok 7\n";
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else
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cout << "not ok 7\n";
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// gzip input
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// gzip output
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// multi-molecule reading
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// PR#1465586
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// aromatics.smi
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// attype.00.smi
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//ReadFile()
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//Read()
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//WriteString()
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// GetOutputIndex()
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// IsLast
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//ReadString()
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//IsFirstInput
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//Read()
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// splitting
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// splitting using gzip-input
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// PR#1357705
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// size 0 input
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// PR#1250900
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// RegisterFormat
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// FindFormat
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// FormatFromExt
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// FormatFromMIME
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// GetNextFormat
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// GetDefaultFormat
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// BatchFileName
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// IncrementedFileName
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// option handling
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// AddOption
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// IsOption
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// RemoveOption
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// IsOption
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// SetOptions
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// IsOption
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// RegisterOptionParam
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// GetOptionParams
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// GetInStream
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// GetOutStream
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// SetInStream
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// SetOutStream
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// nasty tests
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obConversion.ReadString(&obMol, "");
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obConversion.Read(&obMol);
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cout << "ok 8\n";
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return(0);
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}
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