atomTypes.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: atomTypes.h,v 1.17 2005/12/23 17:01:54 amoll Exp $
//

#ifndef BALL_MOLMEC_PARAMETER_ATOMTYPES_H
#define BALL_MOLMEC_PARAMETER_ATOMTYPES_H

#ifndef BALL_FORMAT_PARAMETERSECTION_H
# include <BALL/FORMAT/parameterSection.h>
#endif

#ifndef BALL_KERNEL_ATOM_H
# include <BALL/KERNEL/atom.h>
#endif

#define BALL_ATOM_WILDCARD_NAME "*"
#define BALL_ATOM_UNKNOWN_NAME "?"

namespace BALL 
{
  class ForceFieldParameters;

  class BALL_EXPORT AtomTypes
    : public ParameterSection
  {
    public:

    
    AtomTypes() ;

    AtomTypes(const AtomTypes& atom_types) ;

    virtual ~AtomTypes() ;



    virtual bool extractSection(Parameters& parameters, 
        const String& section_name = "AtomTypes") ;

    Atom::Type getType(const String& name) const ;

    bool hasType(const String& name) const ;

    String getTypeName(Atom::Type type) const ;

    Size getNumberOfTypes() const ;



    virtual void clear() ;

    AtomTypes& operator = (const AtomTypes& atom_types) ;



    bool operator == (const AtomTypes& atom_types) const ;


    protected:
    
    /*_ Contains the numeric types for each atom type string.
    */
    StringHashMap<Atom::Type> type_map_;

    /*_ Contains the symbolic names of the atom types.
    */
    vector<String>            names_;
  };
} // namespace BALL

#endif // BALL_MOLMEC_PARAMETER_ATOMTYPES_H