Package ffx.potential.parsers

Class ESVFilter

java.lang.Object

ffx.potential.parsers.ESVFilter

public class ESVFilter
extends Object

The ESVFilter class parses Extended System Restart (*.ESV) files.

Since:

1.0

Author:

Andrew Thiel

Constructor Summary

Constructors

Constructor	Description
ESVFilter(String label)	Constructor for ESVFilter.

Method Summary

Modifier and Type	Method	Description
String	getLambdaHistogram(List<Residue> titratingResidueList, int[][][] esvHistogram, double pH)
boolean	readESV(File esvFile, double[] x, double[] v, double[] a, int[][][] esvHist)	readDYN
boolean	writeESV(File dynFile, double[] x, double[] v, double[] a, List<Residue> titrResList, int[][][] esvHist, double pH)	Write the extended system variables to a file.

Methods inherited from class java.lang.Object

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

Constructor Details

ESVFilter

public ESVFilter(String label)

Constructor for ESVFilter.

Parameters:

label - a Label for this restart file.

Method Details

getLambdaHistogram

public String getLambdaHistogram(List<Residue> titratingResidueList,
 int[][][] esvHistogram,
 double pH)

readESV

public boolean readESV(File esvFile,
 double[] x,
 double[] v,
 double[] a,
 int[][][] esvHist)

readDYN

Parameters:

esvFile - a File object.

x - an array of double.

v - an array of double.

a - an array of double.

Returns:

a boolean.

writeESV

public boolean writeESV(File dynFile,
 double[] x,
 double[] v,
 double[] a,
 List<Residue> titrResList,
 int[][][] esvHist,
 double pH)

Write the extended system variables to a file.

Parameters:

dynFile - The file to write.

x - The extended system variables.

v - The extended system variable velocities.

a - The extended system variable accelerations.

titrResList - The List of titrating residues.

esvHist - The ESV histogram.

pH - The current pH.

Returns:

True if the file was written successfully.