OETorsionScanResult

class OETorsionScanResult

A single data point from a torsion scan, storing a torsion angle (in degrees) and its corresponding force field energy (in kcal/mol).

See also

• OETorsionScanOptions class

• OETorsionScan function

Constructors

OETorsionScanResult(double dihedral_angle, double energy)
OETorsionScanResult(const OETorsionScanResult &)

Default and copy constructors. Default constructor takes values of torsion angle (in degrees) and corresponding energy (in kcal/mol).

GetAngle

double GetAngle() const

Returns the value of dihedral angle (in degrees) for a torsion scan point.

GetEnergy

double GetEnergy() const

Returns the value of relative energy (in kcal/mol) for a torsion scan point.