7#ifndef BALL_MOLMEC_MMFF94_MMFF94TORSION_H
8#define BALL_MOLMEC_MMFF94_MMFF94TORSION_H
10#ifndef BALL_MOLMEC_COMMON_FORCEFIELDCOMPONENT_H
14#ifndef BALL_MOLMEC_COMMON_FORCEFIELD_H
18#ifndef BALL_MOLMEC_MMFF94_MMFF94PARAMETERS_H
54 #define MMFF94_TORSIONS_ENABLED "enable Torsions"
96 virtual
double updateEnergy();
100 virtual
void updateForces();
106 const vector<
Torsion>& getTorsions()
const {
return torsions_;}
#define BALL_CREATE(name)
BALL_EXPORT AtomList atoms(const AtomContainer &fragment, const String &expression=String())
bool calculateHeuristic_(const Atom &aj, const Atom &ak, double &v1, double &v2, double &v3)
void AddDV3_(Vector3 &f3, const TVector3< double > d3)
vector< Torsion > torsions_
MMFF94TorsionParameters parameters_