mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
77 lines
2.1 KiB
C++
77 lines
2.1 KiB
C++
// $Id$
|
|
//
|
|
// Copyright (C) 2004-2006 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 <GraphMol/RDKitBase.h>
|
|
#include <GraphMol/SmilesParse/SmilesParse.h>
|
|
#include "MolChemicalFeature.h"
|
|
#include "MolChemicalFeatureDef.h"
|
|
|
|
namespace RDKit {
|
|
|
|
const std::string &MolChemicalFeature::getFamily() const {
|
|
return dp_def->getFamily(); // return d_family;
|
|
};
|
|
|
|
const std::string &MolChemicalFeature::getType() const {
|
|
return dp_def->getType(); // return d_type;
|
|
};
|
|
|
|
void MolChemicalFeature::setActiveConformer(int confId) {
|
|
PRECONDITION(dp_mol, "bad molecule");
|
|
d_activeConf = confId;
|
|
}
|
|
|
|
RDGeom::Point3D MolChemicalFeature::getPos() const {
|
|
return this->getPos(d_activeConf);
|
|
}
|
|
|
|
RDGeom::Point3D MolChemicalFeature::getPos(int confId) const {
|
|
PRECONDITION(dp_mol, "bad molecule");
|
|
PRECONDITION(dp_mol->getNumConformers(), "molecule has no conformers");
|
|
if (confId == -1) confId = (*dp_mol->beginConformers())->getId();
|
|
|
|
// -------------
|
|
// Check to see if we've got the value cached:
|
|
PointCacheType::const_iterator cacheIt = d_locs.find(confId);
|
|
if (cacheIt != d_locs.end()) {
|
|
return cacheIt->second;
|
|
}
|
|
|
|
// --------------
|
|
// Nope, we have to figure it out on our own:
|
|
RDGeom::Point3D res(0, 0, 0);
|
|
bool setNeg1 = false;
|
|
RDUNUSED_PARAM(setNeg1);
|
|
if (confId == -1) {
|
|
setNeg1 = true;
|
|
}
|
|
|
|
if (d_atoms.size() == 1) {
|
|
res = dp_mol->getConformer(confId).getAtomPos((*d_atoms.begin())->getIdx());
|
|
} else {
|
|
PRECONDITION(dp_def, "bad definition");
|
|
PRECONDITION(dp_def->getNumWeights() == this->getNumAtoms(),
|
|
"weight/atom mismatch");
|
|
auto weightIt = dp_def->beginWeights();
|
|
const Conformer &conf = dp_mol->getConformer(confId);
|
|
for (auto atomIt = d_atoms.begin(); atomIt != d_atoms.end();
|
|
atomIt++, weightIt++) {
|
|
const Atom *atom = *atomIt;
|
|
RDGeom::Point3D p = conf.getAtomPos(atom->getIdx());
|
|
p *= *weightIt;
|
|
res += p;
|
|
}
|
|
}
|
|
d_locs[confId] = res;
|
|
|
|
return res;
|
|
}
|
|
}
|