7 #ifndef BALL_MOLMEC_COMMON_FORCEFIELD_H
8 #define BALL_MOLMEC_COMMON_FORCEFIELD_H
14 #ifndef BALL_KERNEL_SYSTEM_H
18 #ifndef BALL_DATATYPE_OPTIONS_H
22 #ifndef BALL_CONCEPT_TIMESTAMP_H
26 #ifndef BALL_MOLMEC_PARAMETER_FORCEFIELDPARAMETERS_H
30 #ifndef BALL_MOLMEC_PARAMETER_ATOMTYPES_H
34 #ifndef BALL_MOLMEC_COMMON_PERIODIC_BOUNDARY_H
38 #ifndef BALL_MOLMEC_COMMON_ATOMVECTOR_H
46 class ForceFieldComponent;
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";}
445 # ifndef BALL_NO_INLINE_FUNCTIONS
446 # include <BALL/MOLMEC/COMMON/forceField.iC>
451 #endif // BALL_MOLMEC_COMMON_FORCEFIELD_H