Package ffx.potential.commands

Class Energy

java.lang.Object

ffx.utilities.FFXCommand

ffx.potential.cli.PotentialCommand

ffx.potential.commands.Energy

public class Energy
extends PotentialCommand

Compute the force field potential energy. Usage: ffxc Energy <filename>

Field Summary

Fields

Modifier and Type	Field	Description
double	energy
ForceFieldEnergy	forceFieldEnergy

Fields inherited from class ffx.potential.cli.PotentialCommand

activeAssembly, baseDir, potentialFunctions

Fields inherited from class ffx.utilities.FFXCommand

args, binding, color, help, logger, parseResult, version

Constructor Summary

Constructors

Constructor	Description
Energy()
Energy(FFXBinding binding)
Energy(String[] args)

Method Summary

Modifier and Type	Method	Description
double	getEnergy()
ForceFieldEnergy	getForceFieldEnergy()
List<Potential>	getPotentials()	Returns a List of all Potential objects associated with this command.
Energy	run()	Execute this Command.

Methods inherited from class ffx.potential.cli.PotentialCommand

createOutputFile, destroyPotentials, getActiveAssemblies, getActiveAssembly, getActiveAssembly, getBaseDirString, getPotentialsFromAssemblies, init, parseFilePath, saveByExtension, saveByExtension, saveByOriginalExtension, saveByOriginalExtension, setActiveAssembly

Methods inherited from class ffx.utilities.FFXCommand

getCommand, helpString, listCommands, setBinding

Methods inherited from class java.lang.Object

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

Field Details

energy

public double energy

forceFieldEnergy

public ForceFieldEnergy forceFieldEnergy

Constructor Details

Energy

public Energy()

Energy

public Energy(FFXBinding binding)

Energy

public Energy(String[] args)

Method Details

run

public Energy run()

Description copied from class: FFXCommand

Execute this Command.

Overrides:

run in class FFXCommand

Returns:

The current FFXCommand.

getPotentials

public List<Potential> getPotentials()

Description copied from class: PotentialCommand

Returns a List of all Potential objects associated with this command. Should be written to tolerate nulls, as many tests run help() and exit without instantiating their Potentials.

Overrides:

getPotentials in class PotentialCommand

Returns:

All Potentials. Sometimes empty, never null.

getForceFieldEnergy

public ForceFieldEnergy getForceFieldEnergy()

getEnergy

public double getEnergy()