bool MopacAux::read(std::istream &in, Core::Molecule &molecule)
{
// Read the log file line by line, most sections are terminated by an empty
// line, so they should be retained.
while (!in.eof())
processLine(in);
SlaterSet *basis = new SlaterSet;
for (unsigned int i = 0; i < m_atomPos.size(); ++i) {
Atom a = molecule.addAtom(static_cast<unsigned char>(m_atomNums[i]));
a.setPosition3d(m_atomPos[i]);
}
// Do simple bond perception.
molecule.perceiveBondsSimple();
molecule.setBasisSet(basis);
basis->setMolecule(&molecule);
load(basis);
return true;
}
bool MoldenFile::read(std::istream &in, Core::Molecule &molecule)
{
// Read the log file line by line, most sections are terminated by an empty
// line, so they should be retained.
while (!in.eof())
processLine(in);
GaussianSet *basis = new GaussianSet;
int nAtom = 0;
for (unsigned int i = 0; i < m_aPos.size(); i += 3) {
Atom a = molecule.addAtom(static_cast<unsigned char>(m_aNums[nAtom++]));
a.setPosition3d(Vector3(m_aPos[i ], m_aPos[i + 1], m_aPos[i + 2]));
}
// Do simple bond perception.
molecule.perceiveBondsSimple();
molecule.setBasisSet(basis);
basis->setMolecule(&molecule);
load(basis);
return true;
}
