Hello!
I'm in the process of making my own extension of Avogadro, and I'm having
some difficulty implementing a systematic rotor search within the code
there.
So far, the extension outputs a molecule to the screen, but I want the code
to automatically set atom constraints and then run a systematic rotor
search on that molecule on the screen (an Avogadro Molecule). I've included
what I have so far below, but I don't know how to go much farther.
// OpenBabel::OBFFConstraints m_constraints;
// m_molecule = m_widget->molecule();
// for (int i = 0; i < m_molecule->numAtoms(); i++) {
// if (i != backboneToBaseAtomIndex - 1)
// m_constraints.AddAtomConstraint(i);
// }
// OpenBabel::OBRotorList rl;
// OpenBabel::OBMol obmol = m_molecule->OBMol();
// rl.Setup(obmol);
// OpenBabel::OBRotorKeys rotorKeys;
// OpenBabel::OBRotorIterator ri;
// OpenBabel::OBRotor *rotor = rl.BeginRotor(ri);
// for (size_t i = 1; i < rl.Size() + 1; ++i, rotor = rl.NextRotor(ri))
// foreach rotor
// rotorKeys.AddRotor(rotor->GetResolution().size());
// OBForceField* pFF = OBForceField::FindForceField("MMFF94");
I don't know if this is supposed to be very simple, or if it's actually a
lot more complicated than I'm thinking.
Thank you for your time!
Joshua Barnett
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