Package ffx.potential.cli

Class SaveOptions

java.lang.Object

ffx.potential.cli.SaveOptions

public class SaveOptions
extends Object

Represents command line options for scripts that save a structure to disc.

Since:

1.0

Author:

Michael J. Schnieders, Jacob M. Litman

Field Summary

Fields

Modifier and Type	Field	Description
boolean	constrain	-c or --constrain Apply geometric constraints before saving.

Constructor Summary

Constructors

Constructor	Description
SaveOptions()

Method Summary

Modifier and Type	Method	Description
void	preSaveOperations(ForceFieldEnergy forceFieldEnergy)	Performs key operations prior to saving to disc, such as application of geometric constraints.
void	preSaveOperations(MolecularAssembly molecularAssembly)	Performs key operations prior to saving to disc, such as application of geometric constraints.

Methods inherited from class java.lang.Object

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

Field Details

constrain

public boolean constrain

-c or --constrain Apply geometric constraints before saving.

Constructor Details

SaveOptions

public SaveOptions()

Method Details

preSaveOperations

public void preSaveOperations(MolecularAssembly molecularAssembly)

Performs key operations prior to saving to disc, such as application of geometric constraints.

Parameters:

molecularAssembly - A MolecularAssembly.

preSaveOperations

public void preSaveOperations(ForceFieldEnergy forceFieldEnergy)

Performs key operations prior to saving to disc, such as application of geometric constraints.

Parameters:

forceFieldEnergy - A ForceFieldEnergy.