6 #ifndef BALL_QSAR_PARTIALCHARGEPROCESSOR_H
7 #define BALL_QSAR_PARTIALCHARGEPROCESSOR_H
63 void setDataFolder(const
char* folder);
77 std::pair<std::vector<
float>, std::vector<
float> > readIonizationEnergies_();
83 float getIonizationEnergy_(
Element::AtomicNumber atomic_number,
Size charge);
86 void readElectronAffinities_(std::vector<
float>& electron_affinities);
90 float getElectronAffinity_(
Element::AtomicNumber atomic_number,
Size charge);
94 void getabcFactors_(
Atom* atom,
float& a,
float& b,
float&
c);
#define BALL_CREATE(name)
BALL_EXTERN_VARIABLE const double c