heuristic_block_modifiers.hh

Go to the documentation of this file.

//------------------------------------------------------------------------------
// This file is part of the OpenStructure project <www.openstructure.org>
//
// Copyright (C) 2008-2020 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_MM_HEURISTIC_BLOCK_MODIFIERS_HH
#define OST_MM_HEURISTIC_BLOCK_MODIFIERS_HH
 
 
#include <boost/shared_ptr.hpp>
 
#include <ost/message.hh>
#include <ost/mol/bond_handle.hh>
#include <ost/mol/residue_handle.hh>
#include <ost/mol/entity_handle.hh>
#include <ost/mol/atom_handle.hh>
#include <ost/mol/xcs_editor.hh>
#include <ost/geom/vec3.hh>
#include <ost/mol/mm/block_modifiers.hh>
#include <ost/mol/mm/buildingblock.hh>
 
 
namespace ost{ namespace mol{ namespace mm{
 
class HeuristicHydrogenConstructor;
class HeuristicTerminiConstructor;
class HeuristicBlockModifier;
 
typedef boost::shared_ptr<HeuristicHydrogenConstructor> HeuristicHydrogenConstructorPtr;
typedef boost::shared_ptr<HeuristicTerminiConstructor> HeuristicTerminiConstructorPtr;
typedef boost::shared_ptr<HeuristicBlockModifier> HeuristicBlockModifierPtr; 
 
 
class HeuristicHydrogenConstructor : public HydrogenConstructor{
 
public:
 
  HeuristicHydrogenConstructor(BuildingBlockPtr block);
 
  virtual void ApplyOnBuildingBlock(BuildingBlockPtr);
 
  virtual void ApplyOnResidue(ost::mol::ResidueHandle& res, ost::mol::XCSEditor& ed);
 
  virtual void OnSave(ost::io::BinaryDataSink& ds) { ds << *this; }
 
  virtual BlockModifierType GetBlockModifierType() { return HeuristicBlockModifiers; }
  
  template <typename DS>
  
  void Serialize(DS& ds){
 
    if(ds.IsSource()){
      int num_anchor_atoms = 0;
      int num_antecendents = 0;
      int num_hydrogens = 0;
      String loaded_string;
 
      ds & num_anchor_atoms;
 
      for(int i = 0; i < num_anchor_atoms; ++i){
        ds & num_antecendents;
        ds & num_hydrogens;
 
        ds & loaded_string;
        anchor_atom_names_.push_back(loaded_string);
 
        antecedent_names_.push_back(std::vector<String>());
        for(int j = 0; j < num_antecendents; ++j){
          ds & loaded_string;
          antecedent_names_[i].push_back(loaded_string);
        }
 
        hydrogen_names_.push_back(std::vector<String>());
        for(int j = 0; j < num_hydrogens; ++j){
          ds & loaded_string;
          hydrogen_names_[i].push_back(loaded_string);
        }
      }
    }
    else{
      int num_anchor_atoms = anchor_atom_names_.size();
      int num_antecendents = 0;
      int num_hydrogens = 0;
 
      ds & num_anchor_atoms;
 
      for(int i = 0; i < num_anchor_atoms; ++i){
 
        num_antecendents = antecedent_names_[i].size();
        num_hydrogens = hydrogen_names_[i].size();
        ds & num_antecendents;
        ds & num_hydrogens;
        ds & anchor_atom_names_[i];
 
 
        for(std::vector<String>::iterator j = antecedent_names_[i].begin();
            j != antecedent_names_[i].end(); ++j){
          ds & *j;
        }
 
        for(std::vector<String>::iterator j = hydrogen_names_[i].begin();
            j != hydrogen_names_[i].end(); ++j){
          ds & *j;
        }
      }
 
    }
  }
 
private:
  std::vector<String> anchor_atom_names_;
  std::vector<std::vector<String> > antecedent_names_;
  std::vector<std::vector<String> > hydrogen_names_;
};
 
 
class HeuristicBlockModifier : public BlockModifier{
 
public:
 
  HeuristicBlockModifier() { }
 
  virtual void ApplyOnBuildingBlock(BuildingBlockPtr p);
 
  virtual void ApplyOnResidue(ost::mol::ResidueHandle& res, ost::mol::XCSEditor& ed);
 
  virtual BlockModifierType GetBlockModifierType() { return HeuristicBlockModifiers; }
  
  virtual void OnSave(ost::io::BinaryDataSink& ds) { ds << *this; }
 
  template <typename DS>
  
  void Serialize(DS& ds){
    
  }
 
};
 
 
 
}}}
 
#endif