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/****************************************************************************
* Copyright (C) from 2009 to Present EPAM Systems.
*
* This file is part of Indigo toolkit.
*
* Licensed under the Apache License, Version 2.0 (the "License");
* you may not use this file except in compliance with the License.
* You may obtain a copy of the License at
*
* http://www.apache.org/licenses/LICENSE-2.0
*
* Unless required by applicable law or agreed to in writing, software
* distributed under the License is distributed on an "AS IS" BASIS,
* WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
* See the License for the specific language governing permissions and
* limitations under the License.
***************************************************************************/
#include "indigo_internal.h"
#include "indigo_molecule.h"
#include "molecule/molecule_rgroups_composition.h"
using MoleculeIter = MoleculeRGroupsComposition::MoleculeIter;
class DLLEXPORT IndigoCompositionElem : public IndigoObject
{
public:
IndigoCompositionElem() : IndigoObject(COMPOSITION_ELEM)
{
}
virtual ~IndigoCompositionElem()
{
}
Molecule molecule;
MoleculeRGroups variants[RGCOMP_OPT_COUNT];
};
CEXPORT int indigoGetFragmentedMolecule(int elem, const char* options)
{
INDIGO_BEGIN
{
if (!strcmp(options, ""))
{
options = MoleculeIter::OPTION(RGCOMP_OPT::ERASE);
}
IndigoObject& obj = self.getObject(elem);
IndigoCompositionElem& elem = dynamic_cast<IndigoCompositionElem&>(obj);
MoleculeRGroups* rgroups = nullptr;
RGCOMP_OPT OPTS[RGCOMP_OPT_COUNT] = RGCOMP_OPT_ENUM;
for (auto i = 0; i < RGCOMP_OPT_COUNT; i++)
{
if (!strcmp(options, MoleculeIter::OPTION(OPTS[i])))
{
rgroups = &elem.variants[i];
break;
}
}
if (rgroups == nullptr)
{
throw IndigoError("indigoGetFragmentedMolecule(): weird options \"%s\"", options);
}
AutoPtr<IndigoMolecule> result(new IndigoMolecule());
result.ref().mol.clone(elem.molecule, nullptr, nullptr);
result.ref().mol.rgroups.copyRGroupsFromMolecule(*rgroups);
return self.addObject(result.release());
}
INDIGO_END(-1);
}
class DLLEXPORT IndigoCompositionIter : public IndigoObject
{
public:
IndigoCompositionIter(BaseMolecule& mol) : IndigoObject(COMPOSITION_ITER), _composition(mol), _it(_composition.begin()), _end(_composition.end())
{
}
virtual ~IndigoCompositionIter()
{
}
virtual IndigoObject* next()
{
if (!_hasNext)
{
return nullptr;
}
AutoPtr<IndigoCompositionElem> result(new IndigoCompositionElem());
_it.dump(result.ref().molecule);
RGCOMP_OPT OPTS[RGCOMP_OPT_COUNT] = RGCOMP_OPT_ENUM;
for (auto i = 0; i < RGCOMP_OPT_COUNT; i++)
{
result.ref().variants[i].copyRGroupsFromMolecule(*_it.modifyRGroups(MoleculeIter::OPTION(OPTS[i])));
}
_hasNext = _it.next();
return result.release();
}
virtual bool hasNext()
{
return _hasNext;
}
protected:
MoleculeRGroupsComposition _composition;
MoleculeRGroupsComposition::MoleculeIter _it;
MoleculeRGroupsComposition::MoleculeIter _end;
bool _hasNext = true;
};
CEXPORT int indigoRGroupComposition(int molecule, const char* options)
{
INDIGO_BEGIN
{
BaseMolecule& target = self.getObject(molecule).getBaseMolecule();
return self.addObject(new IndigoCompositionIter(target));
}
INDIGO_END(-1);
}
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