net.sf.ciccgrid.frontend
Class PkCell

java.lang.Object
  net.sf.ciccgrid.backend.RModel
      net.sf.ciccgrid.frontend.PkCell

public class PkCell
extends net.sf.ciccgrid.backend.RModel

Author:

rguha

Constructor Summary

PkCell()
Constructor for this class.

Method Summary

double[][]

calculator(double[] pKa, double[] logP, double[] z) Evaluates pharmacokinetic parameters.

Methods inherited from class net.sf.ciccgrid.backend.RModel

deleteObject, getMaintainState, getModelName, isOfClass, loadModel, setMaintainState, setModelName

Methods inherited from class java.lang.Object

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

Constructor Detail

PkCell

public PkCell()
       throws net.sf.ciccgrid.RWebServiceException,
              java.io.IOException

Constructor for this class.

Currently all it does is make a connection to the Rserve process, using a fixed value of the Rserve host defined by net.sf.ciccgrid.RWebServiceConstants.RSERVE_HOST.

Throws:

net.sf.ciccgrid.RWebServiceException - if there was an error in making the connection

java.io.IOException

Method Detail

calculator

public double[][] calculator(double[] pKa,
                             double[] logP,
                             double[] z)
                      throws net.sf.ciccgrid.RWebServiceException,
                             org.rosuda.JRclient.RSrvException

Evaluates pharmacokinetic parameters.

This is based on Matlab code described in Mol. Pharm., 2006, ASAP (DOI: 10.1021/mp060046k).

Parameters:

pKa - An array of pKa values for each of the observations

logP - An array of logP values for each of the observations

z - An array of z values for each of the observations

Returns:

A 2D matrix with number of rows equal to the number of input observations and 8 columns. The columns, in order, are

1. pKa
2. logP_n,lip
3. logP_d,lip
4. Cc(mM)
5. Cm(mM)
6. Cb(mM)
7. Peff(cm/sec)

Throws:

net.sf.ciccgrid.RWebServiceException

org.rosuda.JRclient.RSrvException