Package org.openscience.cdk.geometry.volume

Class VABCVolume

java.lang.Object

org.openscience.cdk.geometry.volume.VABCVolume

public class VABCVolume
extends Object

Calculates the Van der Waals volume using the method proposed in [Zhao, Yuan H. et. al.. The Journal of Organic Chemistry. 2003. 68]. The method is limited to molecules with the following elements: H, C, N, O, F, Cl, Br, I, P, S, As, B, Si, Se, and Te.

Keywords:

volume, molecular

Constructor Summary

Constructors

Constructor	Description
VABCVolume()

Method Summary

Modifier and Type	Method	Description
static double	calculate(IAtomContainer molecule)	Calculates the volume for the given IAtomContainer.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Details

VABCVolume

public VABCVolume()

Method Details

calculate

public static double calculate(IAtomContainer molecule)
                        throws CDKException

Calculates the volume for the given IAtomContainer. This methods assumes that atom types have been perceived.

Parameters:

molecule - IAtomContainer to calculate the volume of.

Returns:

the volume in cubic Ångström.

Throws:

CDKException