void MangoExact::calculateHash (Molecule &mol, Hash &hash)
{
hash.clear();
QS_DEF(Molecule, mol_without_h);
QS_DEF(Array<int>, vertices);
int i;
vertices.clear();
for (i = mol.vertexBegin(); i != mol.vertexEnd(); i = mol.vertexNext(i))
if (mol.getAtomNumber(i) != ELEM_H)
vertices.push(i);
mol_without_h.makeSubmolecule(mol, vertices, 0);
// Decompose into connected components
int n_comp = mol_without_h.countComponents();
QS_DEF(Molecule, component);
QS_DEF(Array<int>, vertex_codes);
for (int i = 0; i < n_comp; i++)
{
Filter filter(mol_without_h.getDecomposition().ptr(), Filter::EQ, i);
component.makeSubmolecule(mol_without_h, filter, 0, 0);
SubgraphHash hh(component);
vertex_codes.clear_resize(component.vertexEnd());
for (int v = component.vertexBegin(); v != component.vertexEnd(); v = component.vertexNext(v))
vertex_codes[v] = component.atomCode(v);
hh.vertex_codes = &vertex_codes;
hh.max_iterations = (component.edgeCount() + 1) / 2;
dword component_hash = hh.getHash();
// Find component hash in all hashes
bool found = false;
for (int j = 0; j < hash.size(); j++)
if (hash[j].hash == component_hash)
{
hash[j].count++;
found = true;
break;
}
if (!found)
{
HashElement &hash_element = hash.push();
hash_element.count = 1;
hash_element.hash = component_hash;
}
}
}
