Class ANI

java.lang.Object

ffx.utilities.FFXCommand

ffx.potential.cli.PotentialCommand

ffx.potential.commands.ANI

public class ANI
extends PotentialCommand

The ANI command evaluates the ANI2x energy of a system. This must be executed using GraalVM and a virtual environment with Torch installed.
Usage:
ffxc ANI <filename>

Field Summary

Fields inherited from class PotentialCommand

activeAssembly, baseDir, potentialFunctions

Fields inherited from class FFXCommand

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

Constructor Summary

Constructors

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

Method Summary

Modifier and Type	Method	Description
ANI	run()	Execute this Command.

Methods inherited from class PotentialCommand

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

Methods inherited from class FFXCommand

getCommand, helpString, listCommands, setBinding

Methods inherited from class Object

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

Constructor Details

ANI

public ANI()

ANI

public ANI(FFXBinding binding)

ANI

public ANI(String[] args)

Method Details

run

public ANI run()

Description copied from class: FFXCommand

Execute this Command.

Overrides:

run in class FFXCommand

Returns:

The current FFXCommand.