Package ffx.potential.cli

Class GradientOptions

java.lang.Object

ffx.potential.cli.GradientOptions

public class GradientOptions
extends Object

Represents command line options for scripts that test gradients.

Since:

1.0

Author:

Michael J. Schnieders

Constructor Summary

Constructors

Constructor	Description
GradientOptions()

Method Summary

Modifier and Type	Method	Description
double	getDx()	-d or --dx Finite-difference step size.
String	getGradientAtoms()	--ga or --gradientAtoms Ranges of atoms to test [ALL, NONE, Range(s): 1-3,6-N].
double	getTolerance()	--tol or --tolerance Gradient error tolerance (kcal/mol/Å).
boolean	getVerbose()	-v or --verbose is a flag to print out energy at each step.

Methods inherited from class java.lang.Object

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

Constructor Details

GradientOptions

public GradientOptions()

Method Details

getDx

public double getDx()

-d or --dx Finite-difference step size.

Returns:

Returns the Finite-difference step size.

getTolerance

public double getTolerance()

--tol or --tolerance Gradient error tolerance (kcal/mol/Å).

Returns:

Returns the gradient error tolerance.

getGradientAtoms

public String getGradientAtoms()

--ga or --gradientAtoms Ranges of atoms to test [ALL, NONE, Range(s): 1-3,6-N].

Returns:

Returns the ranges of atoms to test.

getVerbose

public boolean getVerbose()

-v or --verbose is a flag to print out energy at each step.

Returns:

Returns true to print out energy at each step.