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" 69 MMFF94Torsion(ForceField& force_field);
73 MMFF94Torsion(
const MMFF94Torsion& MMFF94_stretch);
77 virtual ~MMFF94Torsion();
96 virtual double updateEnergy();
100 virtual void updateForces();
117 bool calculateHeuristic_(
const Atom& aj,
const Atom& ak,
double& v1,
double& v2,
double& v3);
124 #endif // BALL_MOLMEC_MMFF94_MMFF94TORSION_H const vector< Torsion > & getTorsions() const
BALL_EXPORT AtomList atoms(const AtomContainer &fragment, const String &expression=String())
vector< Torsion > torsions_
MMFF94TorsionParameters parameters_
#define BALL_CREATE(name)