本文整理汇总了C++中OBMol::RenumberAtoms方法的典型用法代码示例。如果您正苦于以下问题：C++ OBMol::RenumberAtoms方法的具体用法？C++ OBMol::RenumberAtoms怎么用？C++ OBMol::RenumberAtoms使用的例子？那么, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类OBMol的用法示例。
在下文中一共展示了OBMol::RenumberAtoms方法的3个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的C++代码示例。
示例1: Do
bool OpCanonical::Do(OBBase* pOb, const char* OptionText, OpMap* pOptions, OBConversion* pConv)
{
OBMol* pmol = dynamic_cast<OBMol*>(pOb);
if(!pmol)
return false;
std::vector<OBAtom*> atoms;
FOR_ATOMS_OF_MOL (atom, pmol)
atoms.push_back(&*atom);
std::vector<unsigned int> symmetry_classes;
OBGraphSym gs(pmol);
gs.GetSymmetry(symmetry_classes);
std::vector<unsigned int> canon_labels;
CanonicalLabels(pmol, symmetry_classes, canon_labels);
std::vector<OBAtom*> newatoms(atoms.size(), 0);
for (std::size_t i = 0; i < canon_labels.size(); ++i)
newatoms[canon_labels[i]-1] = atoms[i];
pmol->RenumberAtoms(newatoms);
return true;
}示例2: doShuffleTestMolecule
bool doShuffleTestMolecule(OBMol &mol)
{
//cout << "-------------------------------------------------------------------------" << endl;
int N = 100;
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 );
}
}
}
return true;
}示例3: main
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
std::ifstream ifs(GetFilename("canonstable.can").c_str());
OB_REQUIRE( ifs );
OBMol mol;
OBConversion conv;
conv.SetInFormat("smi");
conv.SetOutFormat("can");
std::string line;
while (std::getline(ifs, line)) {
OB_REQUIRE( conv.ReadString(&mol, line.c_str()) );
std::vector<OBAtom*> atoms;
FOR_ATOMS_OF_MOL(atom, mol)
atoms.push_back(&*atom);
for (int i = 0; i < 5; ++i) {
// shuffle the atoms
std::random_shuffle(atoms.begin(), atoms.end());
mol.RenumberAtoms(atoms);
// get can smiles
mol.SetTitle("");
std::string cansmi = conv.WriteString(&mol, true);
// comapare with ref
if (cansmi != line) {
cout << "ref = " << line << endl;
cout << "can = " << cansmi << endl;
OB_ASSERT( cansmi == line );
}
}
}
return 0;
}