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//
// 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
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