forceField.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: forceField.h,v 1.33 2005/12/23 17:01:51 amoll Exp $
//

#ifndef BALL_MOLMEC_COMMON_FORCEFIELD_H
#define BALL_MOLMEC_COMMON_FORCEFIELD_H

#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif

#ifndef BALL_KERNEL_SYSTEM_H
# include <BALL/KERNEL/system.h>
#endif

#ifndef BALL_DATATYPE_OPTIONS_H
# include <BALL/DATATYPE/options.h>
#endif

#ifndef BALL_CONCEPT_TIMESTAMP_H
# include <BALL/CONCEPT/timeStamp.h>
#endif

#ifndef BALL_MOLMEC_PARAMETER_FORCEFIELDPARAMETERS_H
# include <BALL/MOLMEC/PARAMETER/forceFieldParameters.h>
#endif

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

#ifndef BALL_MOLMEC_COMMON_PERIODIC_BOUNDARY_H
# include <BALL/MOLMEC/COMMON/periodicBoundary.h>
#endif

#ifndef BALL_MOLMEC_COMMON_ATOMVECTOR_H
# include <BALL/MOLMEC/COMMON/atomVector.h>
#endif

#include <vector>

namespace BALL 
{
  class ForceFieldComponent;

  class BALL_EXPORT ForceField
  {
    public:

    friend class ForceFieldComponent;


    typedef std::vector<std::pair<Atom*, Atom*> > PairVector;


    
    BALL_CREATE(ForceField)

    
    ForceField();

    ForceField(System& system);

    ForceField(System& system, const Options& options);

    ForceField(const ForceField& force_field);

    virtual ~ForceField();

    virtual void clear()
      ;



    ForceField& operator = (const ForceField& force_field);



    bool isValid() const
      ;



    bool setup(System& system);

    bool setup(System& system, const Options& options);

    virtual bool specificSetup()
      throw(Exception::TooManyErrors);

    void setMaximumNumberOfErrors(Size nr);

    Size getMaximumNumberOfErrors() const;

    HashSet<const Atom*>& getUnassignedAtoms();



    void setName(const String& name);
    
    String getName() const;
    
    Size getNumberOfAtoms() const;

    Size getNumberOfMovableAtoms() const;

    BALL_INLINE
    const AtomVector& getAtoms() const ;

    BALL_INLINE
    System* getSystem() ;

    BALL_INLINE
    const System* getSystem() const ;

    BALL_INLINE
    bool getUseSelection() const ;

    BALL_INLINE
    void disableSelection() ;

    BALL_INLINE
    void enableSelection() ;

    BALL_INLINE
    bool isSelectionEnabled() const ;

    ForceFieldParameters& getParameters();

    Size countComponents() const;

    const TimeStamp& getUpdateTime() const
      ;
    
    const TimeStamp& getSetupTime() const
      ;
    
    void insertComponent(ForceFieldComponent* force_field_component);

    void removeComponent(const ForceFieldComponent* force_field_component);

    void removeComponent(const String& name);

    ForceFieldComponent* getComponent(const Size  index) const;

    ForceFieldComponent* getComponent(const String& name) const;

    double getEnergy() const;

    double updateEnergy();

    void updateForces();

    double getRMSGradient() const;

    virtual Size getUpdateFrequency() const;

    virtual void update()
      throw(Exception::TooManyErrors);

    virtual String getResults() const
       { return "undefined";}

    //_ Report an error and increase the error counter
    std::ostream& error() throw(Exception::TooManyErrors);


    
    Options options;

    PeriodicBoundary  periodic_boundary;


    protected:
    /*_ Collect all atoms into the atoms_ vector.
    */
    void collectAtoms_(const System& system);

    /*_ Sort the atom vector wrt selection.
    */
    void sortSelectedAtomVector_();
    
    /*_ @name Protected Attributes
    */
    //_@{

    /*_ The system the force field is bound to
    */
    System* system_;

    /*_ The atoms in the simulated system
    */
    AtomVector  atoms_;

    /*_ An object containing the force field parameters read from a file
    */
    ForceFieldParameters  parameters_;  

    /*_ The boolean variable indicates if the setup of the force field was successful
    */
    bool  valid_;

    /*_ The force field name
    */
    String  name_;

    /*_ The total energy
    */
    double  energy_;
    
    /*_ The components of the force field
    */
    vector<ForceFieldComponent*>  components_;

    /*_ The number of movable atoms in the force field
    */
    Size  number_of_movable_atoms_;

    /*_ Do we have to check whether atoms are selected?
    */
    bool  use_selection_;

    /*_ This flag can temporarily disable the selection.
    */
    bool selection_enabled_;

    /*_ The time of the last call to update.
    */
    TimeStamp update_time_stamp_;

    /*_ The time of the last call to setup.
    */
    TimeStamp setup_time_stamp_;

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

    //_ max number of unassigned atoms
    Size max_number_of_errors_;

    Size number_of_errors_;

    //_@}
  };

# ifndef BALL_NO_INLINE_FUNCTIONS
#   include <BALL/MOLMEC/COMMON/forceField.iC>
# endif

} // namespace BALL

#endif // BALL_MOLMEC_COMMON_FORCEFIELD_H