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https://github.com/rdkit/rdkit.git
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6664dd7fe4
* simple modernization * more * done with RWMol for this pass * the ROMol.cpp variant * Atom * minor change to bond * simplify Conformer * monomerinfo, queryatom, querybond queryatom and querybond cpp files still need to be done * typos * revert a dumb change * suggestion from review
47 lines
1.2 KiB
C++
47 lines
1.2 KiB
C++
//
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// Copyright (C) 2001-2024 Greg Landrum and other RDKit contributors
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include "Conformer.h"
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#include "ROMol.h"
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namespace RDKit {
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void Conformer::setOwningMol(ROMol *mol) {
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PRECONDITION(mol, "");
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dp_mol = mol;
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}
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void Conformer::setOwningMol(ROMol &mol) { setOwningMol(&mol); }
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const RDGeom::POINT3D_VECT &Conformer::getPositions() const {
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if (dp_mol) {
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PRECONDITION(dp_mol->getNumAtoms() == d_positions.size(), "");
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}
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return d_positions;
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}
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RDGeom::POINT3D_VECT &Conformer::getPositions() { return d_positions; }
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const RDGeom::Point3D &Conformer::getAtomPos(unsigned int atomId) const {
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if (dp_mol) {
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PRECONDITION(dp_mol->getNumAtoms() == d_positions.size(), "");
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}
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URANGE_CHECK(atomId, d_positions.size());
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return d_positions.at(atomId);
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}
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RDGeom::Point3D &Conformer::getAtomPos(unsigned int atomId) {
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if (dp_mol) {
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PRECONDITION(dp_mol->getNumAtoms() == d_positions.size(), "");
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}
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URANGE_CHECK(atomId, d_positions.size());
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return d_positions.at(atomId);
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}
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} // namespace RDKit
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