Something went wrong on our end
-
Marco Biasini authoredMarco Biasini authored
rule_based.hh 3.48 KiB
//------------------------------------------------------------------------------
// This file is part of the OpenStructure project <www.openstructure.org>
//
// Copyright (C) 2008-2011 by the OpenStructure authors
//
// This library is free software; you can redistribute it and/or modify it under
// the terms of the GNU Lesser General Public License as published by the Free
// Software Foundation; either version 3.0 of the License, or (at your option)
// any later version.
// This library is distributed in the hope that it will be useful, but WITHOUT
// ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
// FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more
// details.
//
// You should have received a copy of the GNU Lesser General Public License
// along with this library; if not, write to the Free Software Foundation, Inc.,
// 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
//------------------------------------------------------------------------------
#ifndef OST_CONOP_RULE_BASED_HH
#define OST_CONOP_RULE_BASED_HH
#include <ost/mol/entity_handle.hh>
#include "compound_lib.hh"
#include "diag.hh"
#include "processor.hh"
namespace ost { namespace conop {
/// \brief returns all atoms not listed in the specifictaion of compound
mol::AtomHandleList DLLEXPORT_OST_CONOP GetUnknownAtoms(mol::ResidueHandle res,
CompoundPtr compound);
class RuleBasedProcessor;
typedef boost::shared_ptr<RuleBasedProcessor> RuleBasedProcessorPtr;
class DLLEXPORT_OST_CONOP RuleBasedProcessor : public Processor {
public:
RuleBasedProcessor(CompoundLibPtr compound_lib):
lib_(compound_lib), fix_element_(true), strict_hydrogens_(false),
unk_res_treatment_(CONOP_WARN), unk_atom_treatment_(CONOP_WARN)
{
}
RuleBasedProcessor(CompoundLibPtr compound_lib, bool fe, bool sh, ConopAction ur,
ConopAction ua, bool bf, bool at, bool cn, bool aa, ConopAction zo):
Processor(bf, at, cn, aa, zo), lib_(compound_lib), fix_element_(fe),
strict_hydrogens_(sh), unk_res_treatment_(ur),
unk_atom_treatment_(ua) {}
ConopAction GetUnkResidueTreatment() const {
return unk_res_treatment_;
}
ConopAction GetUnkAtomTreatment() const {
return unk_atom_treatment_;
}
bool GetFixElement() const {
return fix_element_;
}
void SetFixElement(bool flag) {
fix_element_ = flag;
}
bool GetStrictHydrogens() const {
return strict_hydrogens_;
}
void SetStrictHydrogens(bool flag) {
strict_hydrogens_ = flag;
}
void SetUnkResidueTreatment(ConopAction action) {
unk_res_treatment_ = action;
}
void SetUnkAtomTreatment(ConopAction action) {
unk_atom_treatment_ = action;
}
virtual ProcessorPtr Copy() const {
return ProcessorPtr(new RuleBasedProcessor(*this));
}
virtual String ToString() const;
protected:
void ProcessUnkResidue(DiagnosticsPtr diags,
mol::ResidueHandle res,
mol::AtomHandleList& remaining) const;
void ProcessUnkAtoms(DiagnosticsPtr diags,
mol::ResidueHandle res,
mol::AtomHandleList unks,
mol::AtomHandleList& remaining) const;
virtual void DoProcess(DiagnosticsPtr diags,
mol::EntityHandle ent) const;
private:
CompoundLibPtr lib_;
bool fix_element_;
bool strict_hydrogens_;
ConopAction unk_res_treatment_;
ConopAction unk_atom_treatment_;
};
}}
#endif