ambit2.groupcontribution

Class Calculator

java.lang.Object

ambit2.groupcontribution.Calculator

public class Calculator
extends Object

Constructor Summary

Constructors

Constructor and Description
Calculator()

Method Summary

Modifier and Type	Method and Description
static AtomGroup	calcAtomGroup(org.openscience.cdk.interfaces.IAtom a, org.openscience.cdk.interfaces.IAtomContainer mol, GroupContributionModel model)
static BondGroup	calcBondGroup(org.openscience.cdk.interfaces.IBond b, org.openscience.cdk.interfaces.IAtomContainer mol, GroupContributionModel model)
static Map<ICorrectionFactor,Double>	getCorrectionFactorsCount(org.openscience.cdk.interfaces.IAtomContainer mol, GroupContributionModel model)
static Map<String,Integer>	getGroupsCount(org.openscience.cdk.interfaces.IAtomContainer mol, GroupContributionModel model)
static void	registerGroup(Map<String,Integer> groups, IGroup group)

Methods inherited from class java.lang.Object

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

Constructor Detail

Calculator

public Calculator()

Method Detail

getGroupsCount

public static Map<String,Integer> getGroupsCount(org.openscience.cdk.interfaces.IAtomContainer mol,
                                                 GroupContributionModel model)

registerGroup

public static void registerGroup(Map<String,Integer> groups,
                                 IGroup group)

calcAtomGroup

public static AtomGroup calcAtomGroup(org.openscience.cdk.interfaces.IAtom a,
                                      org.openscience.cdk.interfaces.IAtomContainer mol,
                                      GroupContributionModel model)

calcBondGroup

public static BondGroup calcBondGroup(org.openscience.cdk.interfaces.IBond b,
                                      org.openscience.cdk.interfaces.IAtomContainer mol,
                                      GroupContributionModel model)

getCorrectionFactorsCount

public static Map<ICorrectionFactor,Double> getCorrectionFactorsCount(org.openscience.cdk.interfaces.IAtomContainer mol,
                                                                      GroupContributionModel model)