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#include "obtest.h"
#include <openbabel/mol.h>
#include <openbabel/obconversion.h>
#include <iostream>
#include <string>
#include <vector>
#include <algorithm>
using namespace std;
using namespace OpenBabel;
std::string GetFilename(const std::string &filename)
{
std::string path = TESTDATADIR + filename;
return path;
}
static unsigned int failed = 0;
static unsigned int testCount = 0;
std::vector< std::vector<unsigned long> > getIdRingPaths(OBMol &mol)
{
mol.UnsetFlag(OB_LSSR_MOL);
mol.DeleteData("LSSR");
std::vector<OBRing*> lssr = mol.GetLSSR();
std::vector< std::vector<unsigned long> > idPaths;
for (unsigned int i = 0; i < lssr.size(); ++i) {
OBRing *ring = lssr[i];
std::vector<unsigned long> idPath;
for (unsigned int j = 0; j < ring->_path.size(); ++j) {
idPath.push_back(mol.GetAtom(ring->_path[j])->GetId());
}
std::sort(idPath.begin(), idPath.end());
idPaths.push_back(idPath);
}
/*
cout << "# idPaths = " << idPaths.size() << endl;
for (unsigned int i = 0; i < idPaths.size(); ++i) {
cout << " ring: ";
for (unsigned int j = 0; j < idPaths[i].size(); ++j) {
cout << idPaths[i][j] << " ";
}
cout << endl;
}
*/
return idPaths;
}
bool doShuffleTestMolecule(OBMol &mol)
{
//cout << "-------------------------------------------------------------------------" << endl;
int N = 100;
testCount++;
std::vector< std::vector<unsigned long> > ref = getIdRingPaths(mol);
std::vector<OBAtom*> atoms;
FOR_ATOMS_OF_MOL(atom, mol)
atoms.push_back(&*atom);
for (int i = 0; i < N; ++i) {
// shuffle the atoms
std::random_shuffle(atoms.begin(), atoms.end());
mol.RenumberAtoms(atoms);
// get rings
std::vector< std::vector<unsigned long> > rings = getIdRingPaths(mol);
OB_ASSERT( rings.size() == ref.size() );
if (rings.size() == ref.size()) {
for (unsigned int j = 0; j < rings.size(); ++j) {
bool found = false;
for (unsigned int k = 0; k < ref.size(); ++k) {
if (rings[j] == ref[k]) {
found = true;
break;
}
}
OB_ASSERT( found );
if (!found) {
failed++;
return false;
}
}
}
}
return true;
}
bool doShuffleTestMultiFile(const std::string &filename)
{
cout << "Shuffling: " << filename << endl;
std::string file = GetFilename(filename);
// read a smiles string
OBMol mol;
OBConversion conv;
OBFormat *format = conv.FormatFromExt(file.c_str());
OB_REQUIRE( format );
OB_REQUIRE( conv.SetInFormat(format) );
testCount++;
std::ifstream ifs;
ifs.open(file.c_str());
OB_REQUIRE( ifs );
bool result = true;
while (conv.Read(&mol, &ifs)) {
bool res = doShuffleTestMolecule(mol);
if (!res)
result = res;
}
return result;
}
class LSSR
{
public:
struct Size_Count
{
Size_Count(int _ringSize, int _ringCount) : ringSize(_ringSize), ringCount(_ringCount) {}
int ringSize;
int ringCount;
};
std::vector<Size_Count> size_count;
LSSR(const Size_Count &g1)
{
size_count.push_back(g1);
}
LSSR(const Size_Count &g1, const Size_Count g2)
{
size_count.push_back(g1);
size_count.push_back(g2);
}
LSSR(const Size_Count &g1, const Size_Count g2, const Size_Count &g3)
{
size_count.push_back(g1);
size_count.push_back(g2);
size_count.push_back(g3);
}
};
bool verifyLSSR(const std::string &filename, const LSSR &ref)
{
cout << "Verify LSSR: " << filename << endl;
std::string file = GetFilename(filename);
// read a smiles string
OBMol mol;
OBConversion conv;
OBFormat *format = conv.FormatFromExt(file.c_str());
OB_REQUIRE( format );
OB_REQUIRE( conv.SetInFormat(format) );
testCount++;
std::ifstream ifs;
ifs.open(file.c_str());
OB_REQUIRE( ifs );
OB_REQUIRE( conv.Read(&mol, &ifs) );
std::vector<int> ringSizeCount(20, 0);
std::vector<OBRing*> lssr = mol.GetLSSR();
for (unsigned int i = 0; i < lssr.size(); ++i) {
ringSizeCount[lssr[i]->_path.size()]++;
}
/*
cout << "ringSize: ringCount" << endl;
cout << "3: " << ringSizeCount[3] << endl;
cout << "4: " << ringSizeCount[4] << endl;
cout << "5: " << ringSizeCount[5] << endl;
cout << "6: " << ringSizeCount[6] << endl;
*/
bool fail = false;
for (unsigned int i = 0; i < ref.size_count.size(); ++i) {
const LSSR::Size_Count &size_count = ref.size_count[i];
OB_ASSERT( ringSizeCount[size_count.ringSize] == size_count.ringCount );
if (ringSizeCount[size_count.ringSize] != size_count.ringCount)
fail = true;
}
testCount++;
if (fail)
failed++;
return true;
}
int main(int argc, char **argv)
{
// Define location of file formats for testing
#ifdef FORMATDIR
char env[BUFF_SIZE];
snprintf(env, BUFF_SIZE, "BABEL_LIBDIR=%s", FORMATDIR);
putenv(env);
#endif
OB_ASSERT( doShuffleTestMultiFile("aromatics.smi") );
OB_ASSERT( doShuffleTestMultiFile("nci.smi") );
OB_ASSERT( doShuffleTestMultiFile("attype.00.smi") );
OB_ASSERT( doShuffleTestMultiFile("rings/tetrahedron.mdl") );
OB_ASSERT( doShuffleTestMultiFile("rings/cubane.mdl") );
OB_ASSERT( doShuffleTestMultiFile("rings/cubane2.mdl") );
OB_ASSERT( doShuffleTestMultiFile("rings/octahedron.mdl") );
OB_ASSERT( doShuffleTestMultiFile("rings/bridged1.mdl") );
OB_ASSERT( doShuffleTestMultiFile("rings/fullerene20.mdl") );
OB_ASSERT( doShuffleTestMultiFile("rings/fullerene60.mdl") );
// 4x 3-ring, 1x 5-ring
OB_ASSERT( verifyLSSR("rings/tetrahedron.mdl", LSSR(LSSR::Size_Count(3, 4), LSSR::Size_Count(5, 1))) );
// 6x 4-ring, 1x 6-ring
OB_ASSERT( verifyLSSR("rings/cubane.mdl", LSSR(LSSR::Size_Count(4, 6), LSSR::Size_Count(6, 1))) );
OB_ASSERT( verifyLSSR("rings/cubane2.mdl", LSSR(LSSR::Size_Count(4, 6), LSSR::Size_Count(6, 1))) );
// 8x 3-ring
OB_ASSERT( verifyLSSR("rings/octahedron.mdl", LSSR(LSSR::Size_Count(3, 8))) );
// 3x 6-ring
OB_ASSERT( verifyLSSR("rings/bridged1.mdl", LSSR(LSSR::Size_Count(6, 3))) );
// 12x 5-ring
OB_ASSERT( verifyLSSR("rings/fullerene20.mdl", LSSR(LSSR::Size_Count(5, 12))) );
// 12x 5-ring, 20x 6-ring
OB_ASSERT( verifyLSSR("rings/fullerene60.mdl", LSSR(LSSR::Size_Count(5, 12), LSSR::Size_Count(6, 20))) );
//OB_ASSERT( doShuffleTest("") );
cout << "PASSED TESTS: " << testCount - failed << "/" << testCount << endl;
return 0;
}
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