Package ffx.algorithms.commands.test

Class ManyBodyPhScan

java.lang.Object

ffx.utilities.FFXCommand

ffx.algorithms.cli.AlgorithmsCommand

ffx.algorithms.commands.test.ManyBodyPhScan

public class ManyBodyPhScan
extends AlgorithmsCommand

The ManyBodyPhScan script runs a pH scan with ManyBody optimization by executing another FFXScript multiple times across a pH range. It uses MPI for parallel execution.
Usage:
ffxc test.ManyBodyPhScan [options] <script-name> [script-args...]

Field Summary

Fields inherited from class ffx.algorithms.cli.AlgorithmsCommand

activeAssembly, algorithmFunctions, algorithmListener, baseDir

Fields inherited from class ffx.utilities.FFXCommand

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

Constructor Summary

Constructors

Constructor	Description
ManyBodyPhScan()	ManyBodyPhScan Constructor.
ManyBodyPhScan(FFXBinding binding)	ManyBodyPhScan Constructor.
ManyBodyPhScan(String[] args)	ManyBodyPhScan constructor that sets the command line arguments.

Method Summary

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

Methods inherited from class ffx.algorithms.cli.AlgorithmsCommand

destroyPotentials, getActiveAssemblies, getActiveAssembly, getPotentials, getPotentialsFromAssemblies, init, saveDirFile, setBaseDir, updateTitle

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

Constructor Details

ManyBodyPhScan

public ManyBodyPhScan()

ManyBodyPhScan Constructor.

ManyBodyPhScan

public ManyBodyPhScan(FFXBinding binding)

ManyBodyPhScan Constructor.

Parameters:

binding - The Binding to use.

ManyBodyPhScan

public ManyBodyPhScan(String[] args)

ManyBodyPhScan constructor that sets the command line arguments.

Parameters:

args - Command line arguments.

Method Details

run

public ManyBodyPhScan run()

Execute this Command.

Overrides:

run in class FFXCommand

Returns:

The current FFXCommand.