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https://github.com/rdkit/rdkit.git
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499700ff1d
* Add private functions for batch removal of atoms/bonds * Reset the unique_ptr not the bitvector * Remove unused variable * Forgot to reset stero atoms * Remove unecessary post batch edit check * Set min_idx to the number of bonds, this makes it a sentinel * Don't need rdcast * Responses to review * Removed unused variable * Add missing braces * Consolidate bond removal loops --------- Co-authored-by: Brian Kelley <bkelley@relaytx.com>
71 lines
1.7 KiB
C++
71 lines
1.7 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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void Conformer::initFromOther(const Conformer &conf) {
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RDProps::operator=(conf);
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dp_mol = conf.dp_mol;
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auto nat = conf.getNumAtoms();
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d_positions.resize(nat);
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for (unsigned i = 0; i < nat; i++) {
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d_positions[i] = 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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Conformer::Conformer(const Conformer &conf) : RDProps() { initFromOther(conf); }
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Conformer &Conformer::operator=(const Conformer &other) {
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if (this == &other) {
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return *this;
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}
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initFromOther(other);
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return *this;
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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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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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} // namespace RDKit
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