C# Class MetFragNET.Results.BondEnergyCalculator

ファイルを表示 Open project: NonlinearDynamics/MetFrag.NET Class Usage Examples

Public Methods

Method Description
BondEnergyCalculator ( IAtomContainer molecule ) : System.Linq
TotalBondEnergy ( ) : double

Method Details

BondEnergyCalculator() public method

public BondEnergyCalculator ( IAtomContainer molecule ) : System.Linq
molecule IAtomContainer
return System.Linq

TotalBondEnergy() public method

public TotalBondEnergy ( ) : double
return double