Package ffx.potential.cli

Class WriteoutOptions

java.lang.Object

ffx.potential.cli.WriteoutOptions

public class WriteoutOptions
extends Object

Represents command line options for scripts that periodically write out structures.

Since:

1.0

Author:

Michael J. Schnieders, Soham Ali

Field Summary

Fields

Modifier and Type	Field	Description
String	fileType	-F or --fileFormat Choose the file type to write [PDB/XYZ].

Constructor Summary

Constructors

Constructor	Description
WriteoutOptions()

Method Summary

Modifier and Type	Method	Description
String	getFileType()	Getter for the field fileType.
File	saveFile(String baseFileName, PotentialsFunctions potentialsFunctions, MolecularAssembly molecularAssembly)	Saves a single-snapshot file to either .xyz or .pdb, depending on the value of fileType.
static String	toArchiveExtension(String fileType)

Methods inherited from class java.lang.Object

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

Field Details

fileType

public String fileType

-F or --fileFormat Choose the file type to write [PDB/XYZ].

Constructor Details

WriteoutOptions

public WriteoutOptions()

Method Details

toArchiveExtension

public static String toArchiveExtension(String fileType)

getFileType

public String getFileType()

Getter for the field fileType.

Returns:

a String object.

saveFile

public File saveFile(String baseFileName,
 PotentialsFunctions potentialsFunctions,
 MolecularAssembly molecularAssembly)

Saves a single-snapshot file to either .xyz or .pdb, depending on the value of fileType.

Parameters:

baseFileName - Basic file name without extension.

potentialsFunctions - A PotentialFunctions object.

molecularAssembly - MolecularAssembly to save.

Returns:

File written to.