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123 lines
3.2 KiB
C++
123 lines
3.2 KiB
C++
#include "obtest.h"
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#include <openbabel/isomorphism.h>
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#include <openbabel/query.h>
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#include <openbabel/mol.h>
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#include <openbabel/obconversion.h>
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using namespace std;
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using namespace OpenBabel;
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bool doAutomorphismTest(OBMol &mol, int numAutomorphisms)
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{
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OBIsomorphismMapper::Mappings G;
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FindAutomorphisms(&mol, G);
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return (G.size() == numAutomorphisms);
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}
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void testAutomorphisms()
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{
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cout << "testAutomorphisms" << endl;
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OBMol mol;
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OBConversion conv;
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conv.SetInFormat("smi");
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conv.ReadString(&mol, "C1C(CC2CC2)C1");
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Automorphisms aut;
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FindAutomorphisms((OBMol*)&mol, aut);
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cout << aut.size() << endl;
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OB_ASSERT( aut.size() == 8 );
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}
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/**
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* Test detection of stereoisomers
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*/
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int automorphismtest(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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OBMol mol;
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OBConversion conv;
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OB_ASSERT( conv.SetInFormat("mol") );
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switch(choice) {
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case 1:
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testAutomorphisms();
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break;
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case 2:
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/*
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* Computers & Chemistry 26 (2002) 119-123
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*
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* Figure 2. Test graphs
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*/
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cout << "Hao, Xu paper, fig. 2: structure 1" << endl;
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OB_ASSERT( conv.ReadFile(&mol, OBTestUtil::GetFilename("hao_xu_1.mol")) );
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OB_ASSERT( doAutomorphismTest(mol, 8) );
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break;
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case 3:
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cout << "Hao, Xu paper, fig. 2: structure 2" << endl;
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OB_ASSERT( conv.ReadFile(&mol, OBTestUtil::GetFilename("hao_xu_2.mol")) );
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OB_ASSERT( doAutomorphismTest(mol, 2) );
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break;
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case 4:
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cout << "Hao, Xu paper, fig. 2: structure 3" << endl;
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OB_ASSERT( conv.ReadFile(&mol, OBTestUtil::GetFilename("hao_xu_3.mol")) );
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OB_ASSERT( doAutomorphismTest(mol, 48) );
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break;
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case 5:
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cout << "Hao, Xu paper, fig. 2: structure 4" << endl;
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OB_ASSERT( conv.ReadFile(&mol, OBTestUtil::GetFilename("hao_xu_4.mol")) );
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OB_ASSERT( doAutomorphismTest(mol, 2) );
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break;
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case 6:
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cout << "Hao, Xu paper, fig. 2: structure 5" << endl;
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OB_ASSERT( conv.ReadFile(&mol, OBTestUtil::GetFilename("hao_xu_5.mol")) );
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OB_ASSERT( doAutomorphismTest(mol, 2) );
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break;
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case 7:
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cout << "Hao, Xu paper, fig. 2: structure 6" << endl;
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OB_ASSERT( conv.ReadFile(&mol, OBTestUtil::GetFilename("hao_xu_6.mol")) );
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OB_ASSERT( doAutomorphismTest(mol, 6) );
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break;
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case 8:
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cout << "Hao, Xu paper, fig. 2: structure 7" << endl;
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OB_ASSERT( conv.ReadFile(&mol, OBTestUtil::GetFilename("hao_xu_7.mol")) );
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OB_ASSERT( doAutomorphismTest(mol, 1) );
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break;
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case 9:
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cout << "Hao, Xu paper, fig. 2: structure 8" << endl;
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OB_ASSERT( conv.ReadFile(&mol, OBTestUtil::GetFilename("hao_xu_8.mol")) );
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OB_ASSERT( doAutomorphismTest(mol, 1) );
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break;
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case 10:
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cout << "Hao, Xu paper, fig. 2: structure 9" << endl;
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OB_ASSERT( conv.ReadFile(&mol, OBTestUtil::GetFilename("hao_xu_9.mol")) );
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OB_ASSERT( doAutomorphismTest(mol, 20) );
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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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