Package ffx.potential.parsers

Class DYNFilter

java.lang.Object

ffx.potential.parsers.DYNFilter

public class DYNFilter
extends Object

The DYNFilter class parses TINKER Restart (*.DYN) files.

Since:

1.0

Author:

Michael J. Schnieders

Constructor Summary

Constructors

Constructor	Description
DYNFilter(String label)	Constructor for DYNFilter.

Method Summary

Modifier and Type	Method	Description
boolean	readDYN(File dynFile, Crystal crystal, double[] x, double[] v, double[] a, double[] ap)	readDYN
boolean	writeDYN(File dynFile, Crystal crystal, double[] x, double[] v, double[] a, double[] ap)	writeDYN

Methods inherited from class java.lang.Object

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

Constructor Details

DYNFilter

public DYNFilter(String label)

Constructor for DYNFilter.

Parameters:

label - a Label for the restart file.

Method Details

readDYN

public boolean readDYN(File dynFile,
 Crystal crystal,
 double[] x,
 double[] v,
 double[] a,
 double[] ap)

readDYN

Parameters:

dynFile - a File object.

crystal - a Crystal object.

x - an array of double.

v - an array of double.

a - an array of double.

ap - an array of double.

Returns:

a boolean.

writeDYN

public boolean writeDYN(File dynFile,
 Crystal crystal,
 double[] x,
 double[] v,
 double[] a,
 double[] ap)

writeDYN

Parameters:

dynFile - The file to write.

crystal - The crystal unit cell.

x - The atomic coordinates.

v - The atomic velocities.

a - The atomic accelerations.

ap - The atomic previous accelerations.

Returns:

Returns true if the file was written successfully.