00001 //------------------------------------------------------------------------------ 00002 // This file is part of the OpenStructure project <www.openstructure.org> 00003 // 00004 // Copyright (C) 2008-2010 by the OpenStructure authors 00005 // 00006 // This library is free software; you can redistribute it and/or modify it under 00007 // the terms of the GNU Lesser General Public License as published by the Free 00008 // Software Foundation; either version 3.0 of the License, or (at your option) 00009 // any later version. 00010 // This library is distributed in the hope that it will be useful, but WITHOUT 00011 // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS 00012 // FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more 00013 // details. 00014 // 00015 // You should have received a copy of the GNU Lesser General Public License 00016 // along with this library; if not, write to the Free Software Foundation, Inc., 00017 // 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA 00018 //------------------------------------------------------------------------------ 00019 #ifndef OST_CONOP_SANITIZER_HH 00020 #define OST_CONOP_SANITIZER_HH 00021 00022 #include <ost/mol/mol.hh> 00023 #include <ost/conop/compound_lib.hh> 00024 00025 namespace ost { namespace conop { 00026 00031 class DLLEXPORT_OST_CONOP Sanitizer : public mol::EntityVisitor { 00032 public: 00033 Sanitizer(const CompoundLibPtr& compound_lib); 00034 00035 virtual bool VisitAtom(const mol::AtomHandle& atom); 00036 00037 virtual bool VisitResidue(const mol::ResidueHandle& residue); 00038 00039 virtual bool VisitChain(const mol::ChainHandle& chain); 00040 00041 virtual CompoundPtr OnUnknownResidue(const mol::ResidueHandle& residue) { 00042 return CompoundPtr(); 00043 } 00044 00045 virtual void OnUnknownAtom(const mol::AtomHandle& atom) { } 00046 virtual void OnMissingAtom(const mol::ResidueHandle& residue, 00047 const String& atom_name) { } 00048 private: 00049 void FillAtomProps(mol::AtomHandle atom, const AtomSpec& spec); 00051 void ReorderAtoms(const mol::ResidueHandle& residue, CompoundPtr compound); 00056 00057 void VerifyCompleteness(const mol::ResidueHandle& residue, CompoundPtr compound); 00058 CompoundPtr IdentifyResidue(const mol::ResidueHandle& residue); 00059 00060 00061 CompoundLibPtr compound_lib_; 00062 }; 00063 00064 }} 00065 #endif
1.5.8