assignTypes.h

// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: assignTypes.h,v 1.16 2005/12/23 17:01:51 amoll Exp $
//

// Molecular Mechanics: atom type assignment

#ifndef BALL_MOLMEC_COMMON_ASSIGNTYPES_H
#define BALL_MOLMEC_COMMON_ASSIGNTYPES_H

#ifndef BALL_CONCEPT_PROCESSOR_H
# include <BALL/CONCEPT/processor.h>
#endif

#ifndef BALL_MOLMEC_PARAMETER_ATOMTYPES_H
# include <BALL/MOLMEC/PARAMETER/atomTypes.h>
#endif

#include <vector>

namespace BALL 
{
  class BALL_EXPORT AssignBaseProcessor
    : public UnaryProcessor<Atom>
  {
    public:

    AssignBaseProcessor();

    void setMaximumUnassignedAtoms(Size nr);

    Size getMaximumUnassignedAtoms() const;

    Size getNumberOfUnassignedAtoms() const;

    HashSet<const Atom*>& getUnassignedAtoms();

    protected:

    //_ Atoms, for which the setup of the force field fails
    HashSet<const Atom*> unassigned_atoms_;

    //_ max number of unassigned atoms
    Size max_number_unassigned_atoms_;
  };


  class BALL_EXPORT AssignTypeProcessor
    : public AssignBaseProcessor
  {
    public:


    AssignTypeProcessor(const AtomTypes& atom_types);



    virtual Processor::Result operator () (Atom& atom);


    protected:
    
    AtomTypes atom_types_;

  };


  class BALL_EXPORT AssignTypeNameProcessor
    : public AssignBaseProcessor
  {
    public:


    AssignTypeNameProcessor(const String& filename, bool overwrite = false);



    virtual Processor::Result operator () (Atom& atom);


    protected:
    
    StringHashMap<String> type_map_;
    
    bool overwrite_;
  };
} // namespace BALL


#endif // BALL_MOLMEC_COMMON_ASSIGNTYPES_H

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