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class ForceField
{
%TypeHeaderCode
#include <BALL/MOLMEC/COMMON/forceField.h>
%End
public:
ForceField();
ForceField(System&);
ForceField(System&, Options&);
ForceField(const ForceField&);
bool isValid();
bool setup(System&) throw(FileNotFound);
bool setup(System&, Options&) throw(FileNotFound);
virtual bool specificSetup() throw(TooManyErrors);
void setName(const String&);
String getName() const;
int getNumberOfAtoms() const;
int getNumberOfMovableAtoms() const;
const AtomVector& getAtoms() const;
System* getSystem();
bool getUseSelection();
void disableSelection() throw();
void enableSelection() throw();
int countComponents() const;
void insertComponent(ForceFieldComponent*);
void removeComponent(const ForceFieldComponent*);
void removeComponent(const String&);
ForceFieldComponent* getComponent(int) const;
ForceFieldComponent* getComponent(String&) const;
double getEnergy() const;
double updateEnergy();
void updateForces();
double getRMSGradient() const;
int getUpdateFrequency() const;
void update() throw (TooManyErrors);
Options options;
PeriodicBoundary periodic_boundary;
};
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