99 typedef std::vector<std::pair<Atom*, Atom*> >
PairVector;
177 virtual
bool specificSetup();
183 void setMaximumNumberOfErrors(
Size nr);
188 Size getMaximumNumberOfErrors() const;
217 Size getNumberOfMovableAtoms() const;
237 bool getUseSelection() const ;
242 void disableSelection() ;
247 void enableSelection() ;
251 bool isSelectionEnabled() const ;
294 void removeComponent(const
String& name);
313 double getEnergy() const;
317 double updateEnergy();
325 double getRMSGradient() const;
331 virtual
Size getUpdateFrequency() const;
342 virtual
void update();
348 {
return "undefined";}