quadraticAngleBend.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
 
#ifndef BALL_MOLMEC_PARAMETER_QUADRATICANGLEBEND_H
#define BALL_MOLMEC_PARAMETER_QUADRATICANGLEBEND_H

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

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

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

namespace BALL 
{
  class BALL_EXPORT QuadraticAngleBend 
    : public ParameterSection
  {
    public:

    enum 
    {
      UNKNOWN
    };

    struct BALL_EXPORT Values 
    {
      float theta0;
      float k;
    };

    struct BALL_EXPORT Data
    {
      Atom* atom1;
      Atom* atom2;
      Atom* atom3;
      Values values;
    };


    QuadraticAngleBend();

    virtual ~QuadraticAngleBend() ;

    virtual void clear() ;

    virtual bool extractSection(ForceFieldParameters& parameters, const String& section_name);
    virtual bool extractSection(Parameters& parameters, const String& section_name);

    bool hasParameters(Atom::Type I, Atom::Type J, Atom::Type K) const;
    
    QuadraticAngleBend::Values getParameters
      (Atom::Type I, Atom::Type J, Atom::Type K) const;
    
    bool assignParameters
      (QuadraticAngleBend::Values& parameters, 
       Atom::Type I, Atom::Type J, Atom::Type K) const;
    
    protected:

    Size            number_of_atom_types_;

    vector<Values>  values_;

    vector<Index>   value_index_;
  };
} // namespace BALL

#endif // BALL_MOLMEC_PARAMETER_QUADRATICBONDSTRETCH_H