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// $Id: Conformer.cpp 1528 2010-09-26 17:04:37Z glandrum $
//
// Copyright (C) 2001-2008 Greg Landrum and Rational Discovery LLC
//
// @@ 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 {
Conformer::Conformer(const Conformer &conf) {
dp_mol = 0;
int i, nat = conf.getNumAtoms();
d_positions.reserve(nat);
for (i = 0; i < nat; i++) {
d_positions.push_back(conf.getAtomPos(i));
}
d_id = conf.getId();
df_is3D = conf.is3D();
}
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() {
if (dp_mol) {
PRECONDITION(dp_mol->getNumAtoms() == d_positions.size(), "");
}
return d_positions;
}
const RDGeom::Point3D &Conformer::getAtomPos(unsigned int atomId) const {
if (dp_mol) {
PRECONDITION(dp_mol->getNumAtoms() == d_positions.size(), "");
}
RANGE_CHECK(0,atomId,d_positions.size()-1);
return d_positions[atomId];
}
RDGeom::Point3D &Conformer::getAtomPos(unsigned int atomId) {
if (dp_mol) {
PRECONDITION(dp_mol->getNumAtoms() == d_positions.size(), "");
}
RANGE_CHECK(0,atomId,d_positions.size()-1);
return d_positions[atomId];
}
}
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