Package ffx.potential.commands
Class Energy
java.lang.Object
ffx.utilities.FFXCommand
ffx.potential.cli.PotentialCommand
ffx.potential.commands.Energy
Compute the force field potential energy.
Usage:
ffxc Energy <filename>
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Field Summary
FieldsFields inherited from class ffx.potential.cli.PotentialCommand
activeAssembly, baseDir, potentialFunctions
Fields inherited from class ffx.utilities.FFXCommand
args, binding, color, help, logger, parseResult, version
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Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptiondouble
Returns a List of all Potential objects associated with this script.run()
Execute this Command.Methods inherited from class ffx.potential.cli.PotentialCommand
destroyPotentials, getActiveAssemblies, getActiveAssembly, getBaseDirString, init, setActiveAssembly
Methods inherited from class ffx.utilities.FFXCommand
getCommand, helpString, listCommands, setBinding
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Field Details
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energy
public double energy -
forceFieldEnergy
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Constructor Details
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Energy
public Energy() -
Energy
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Energy
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Method Details
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run
Description copied from class:FFXCommand
Execute this Command.- Overrides:
run
in classFFXCommand
- Returns:
- The current FFXCommand.
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getPotentials
Description copied from class:PotentialCommand
Returns a List of all Potential objects associated with this script. Should be written to tolerate nulls, as many tests run help() and exit without instantiating their Potentials.- Overrides:
getPotentials
in classPotentialCommand
- Returns:
- All Potentials. Sometimes empty, never null.
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getForceFieldEnergy
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getEnergy
public double getEnergy()
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