//

//  Copyright (C) 2001-2024 Greg Landrum and other RDKit contributors

//

//   @@ All Rights Reserved @@

//  This file is part of the RDKit.

//  The contents are covered by the terms of the BSD license

//  which is included in the file license.txt, found at the root

//  of the RDKit source tree.

//

#include "Conformer.h"

#include "ROMol.h"

namespace RDKit {

void Conformer::setOwningMol(ROMol *mol) {

  PRECONDITION(mol, "");

  dp_mol = mol;

}

void Conformer::setOwningMol(ROMol &mol) { setOwningMol(&mol); }

const RDGeom::POINT3D_VECT &Conformer::getPositions() const {

  if (dp_mol) {

    PRECONDITION(dp_mol->getNumAtoms() == d_positions.size(), "");

  }

  return d_positions;

}

RDGeom::POINT3D_VECT &Conformer::getPositions() { return d_positions; }

const RDGeom::Point3D &Conformer::getAtomPos(unsigned int atomId) const {

  if (dp_mol) {

    PRECONDITION(dp_mol->getNumAtoms() == d_positions.size(), "");

  }

  URANGE_CHECK(atomId, d_positions.size());

  return d_positions.at(atomId);

}

RDGeom::Point3D &Conformer::getAtomPos(unsigned int atomId) {

  if (dp_mol) {

    PRECONDITION(dp_mol->getNumAtoms() == d_positions.size(), "");

  }

  URANGE_CHECK(atomId, d_positions.size());

  return d_positions.at(atomId);

}

}  // namespace RDKit