Package ffx.xray

Class SplineMinimize

java.lang.Object

ffx.xray.SplineMinimize

All Implemented Interfaces:

Terminatable, OptimizationListener

public class SplineMinimize
extends Object
implements OptimizationListener, Terminatable

SplineMinimize class.

Since:

1.0

Author:

Timothy D. Fenn

Constructor Summary

Constructors

Constructor	Description
SplineMinimize(ReflectionList reflectionList, DiffractionRefinementData refinementData, double[] x, int type)	Constructor for SplineMinimize.

Method Summary

Modifier and Type	Method	Description
double[]	getCoordinates(double[] x)	getCoordinates.
int	getNumberOfVariables()	getNumberOfVariables.
SplineEnergy	minimize()	minimize
SplineEnergy	minimize(double eps)	minimize
SplineEnergy	minimize(int m, double eps)	minimize
boolean	optimizationUpdate(int iter, int nBFGS, int nfun, double grms, double xrms, double f, double df, double angle, LineSearch.LineSearchResult info)	This method is called by the optimizer after each step.
void	terminate()	This should be implemented as a blocking interrupt; when the method returns the Terminatable algorithm has reached a clean termination point.

Methods inherited from class java.lang.Object

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

Constructor Details

SplineMinimize

public SplineMinimize(ReflectionList reflectionList,
 DiffractionRefinementData refinementData,
 double[] x,
 int type)

Constructor for SplineMinimize.

Parameters:

reflectionList - a ReflectionList object.

refinementData - a DiffractionRefinementData object.

x - an array of double.

type - a int.

Method Details

getCoordinates

public double[] getCoordinates(@Nullable
 double[] x)

getCoordinates.

Parameters:

x - an array of

invalid reference

double

objects.

Returns:

an array of

invalid reference

double

objects.

getNumberOfVariables

public int getNumberOfVariables()

getNumberOfVariables.

Returns:

a int.

minimize

public SplineEnergy minimize()

minimize

Returns:

a SplineEnergy object.

minimize

public SplineEnergy minimize(double eps)

minimize

Parameters:

eps - a double.

Returns:

a SplineEnergy object.

minimize

public SplineEnergy minimize(int m,
 double eps)

minimize

Parameters:

m - a int.

eps - a double.

Returns:

a SplineEnergy object.

optimizationUpdate

public boolean optimizationUpdate(int iter,
 int nBFGS,
 int nfun,
 double grms,
 double xrms,
 double f,
 double df,
 double angle,
 LineSearch.LineSearchResult info)

This method is called by the optimizer after each step.

It can be used to log status messages, update the user interface, or gracefully terminate the optimizer.

Specified by:

optimizationUpdate in interface OptimizationListener

Parameters:

iter - Number of iterations.

nBFGS - Number of L-BFGS correction vectors.

nfun - Number of function evaluations.

grms - RMS gradient at current solution.

xrms - RMS coordinate change at current solution.

f - Function value at current solution.

df - Change in the function value compared to the previous solution.

angle - Current angle between gradient and search direction.

info - Result of the line search (null at iteration == 0).

Returns:

A return value of false will terminate the optimization.

terminate

public void terminate()

This should be implemented as a blocking interrupt; when the method returns the Terminatable algorithm has reached a clean termination point. For example, between minimize or molecular dynamics steps.

Specified by:

terminate in interface Terminatable