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class MMFF94
: ForceField
{
%TypeHeaderCode
#include <BALL/MOLMEC/MMFF94/MMFF94.h>
%End
public:
MMFF94();
MMFF94(System&);
MMFF94(System&, Options&);
MMFF94(MMFF94&);
bool specificSetup() throw(TooManyErrors);
double getStretchEnergy() const;
double getBendEnergy() const;
double getStretchBendEnergy() const;
double getTorsionEnergy() const;
double getNonbondedEnergy() const;
double getESEnergy() const;
double getVdWEnergy() const;
double getPlaneEnergy() const;
bool hasInitializedParameters() const;
Size getUpdateFrequency() const;
virtual String getResults() const throw();
bool isInOneAromaticRing(const Bond& bond) const;
bool checkAtomType(Atom& atom);
};
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