Package ffx.algorithms.commands.test
Class ManyBodyPhScan
java.lang.Object
ffx.utilities.FFXCommand
ffx.algorithms.cli.AlgorithmsCommand
ffx.algorithms.commands.test.ManyBodyPhScan
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...]
Usage:
ffxc test.ManyBodyPhScan [options] <script-name> [script-args...]
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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
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Constructor Summary
ConstructorsConstructorDescriptionManyBodyPhScan Constructor.ManyBodyPhScan
(FFXBinding binding) ManyBodyPhScan Constructor.ManyBodyPhScan
(String[] args) ManyBodyPhScan constructor that sets the command line arguments. -
Method Summary
Methods inherited from class ffx.algorithms.cli.AlgorithmsCommand
destroyPotentials, getActiveAssemblies, getActiveAssembly, getPotentials, init, saveDirFile, setActiveAssembly, setBaseDir, updateTitle
Methods inherited from class ffx.utilities.FFXCommand
getCommand, helpString, listCommands, setBinding
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Constructor Details
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ManyBodyPhScan
public ManyBodyPhScan()ManyBodyPhScan Constructor. -
ManyBodyPhScan
ManyBodyPhScan Constructor.- Parameters:
binding
- The Binding to use.
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ManyBodyPhScan
ManyBodyPhScan constructor that sets the command line arguments.- Parameters:
args
- Command line arguments.
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Method Details
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run
Execute this Command.- Overrides:
run
in classFFXCommand
- Returns:
- The current FFXCommand.
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