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# Conflicts: # .travis.yml # Code/GraphMol/FileParsers/MolFileParser.cpp # Code/GraphMol/FileParsers/MolFileStereochem.cpp # Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp # Code/GraphMol/MolAlign/testMolAlign.cpp # Code/GraphMol/MolDraw2D/MolDraw2D.cpp # Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp # Code/GraphMol/QueryOps.cpp # Code/GraphMol/ROMol.cpp # Code/GraphMol/SmilesParse/test.cpp # Code/GraphMol/Trajectory/Trajectory.cpp # Code/GraphMol/Wrap/Atom.cpp # Code/GraphMol/Wrap/Bond.cpp # Code/GraphMol/new_canon.cpp # Code/RDGeneral/testDict.cpp # Code/SimDivPickers/Wrap/MaxMinPicker.cpp
65 lines
1.5 KiB
C++
65 lines
1.5 KiB
C++
// $Id$
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//
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// Copyright (C) 2001-2008 Greg Landrum and Rational Discovery LLC
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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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Conformer::Conformer(const Conformer &conf) {
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dp_mol = nullptr;
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int i, nat = conf.getNumAtoms();
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d_positions.reserve(nat);
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for (i = 0; i < nat; i++) {
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d_positions.push_back(conf.getAtomPos(i));
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}
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d_id = conf.getId();
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df_is3D = conf.is3D();
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}
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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() {
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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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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[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[atomId];
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}
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}
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