Package ffx.potential.parsers

Class MBARFilter

java.lang.Object

ffx.potential.parsers.MBARFilter

public class MBARFilter
extends Object

The MBARFilter class parses mbar (*.mbar or *.bar) files. Expected file format is a header line including the number of snapshots contained, a name, and a temperature. Following the header is a list of energies for each snapshot at each lambda value being considered with an index to start the line. Then the energies go from least (0) to greatest (1) lambda value.

Since:

1.0

Author:

Matthew J. Speranza

Constructor Summary

Constructors

Constructor	Description
MBARFilter(File fileLocation)

Method Summary

Modifier and Type	Method	Description
MultistateBennettAcceptanceRatio	getMBAR(MultistateBennettAcceptanceRatio.SeedType seedType)
MultistateBennettAcceptanceRatio	getMBAR(MultistateBennettAcceptanceRatio.SeedType seedType, double tolerance)
void	writeFile(double[][] energies, File file, double temperature)
void	writeFiles(File mbarFileLoc, double[][][] energies, double[] temperatures)

Methods inherited from class java.lang.Object

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

Constructor Details

MBARFilter

public MBARFilter(File fileLocation)

Method Details

getMBAR

public MultistateBennettAcceptanceRatio getMBAR(MultistateBennettAcceptanceRatio.SeedType seedType)

getMBAR

public MultistateBennettAcceptanceRatio getMBAR(MultistateBennettAcceptanceRatio.SeedType seedType,
 double tolerance)

writeFiles

public void writeFiles(File mbarFileLoc,
 double[][][] energies,
 double[] temperatures)

writeFile

public void writeFile(double[][] energies,
 File file,
 double temperature)