Package ffx.xray

Class ScaleBulkMinimize

java.lang.Object

ffx.xray.ScaleBulkMinimize

All Implemented Interfaces:

Terminatable, OptimizationListener

public class ScaleBulkMinimize
extends Object
implements OptimizationListener, Terminatable

ScaleBulkMinimize class.

Since:

1.0

Author:

Timothy D. Fenn

Constructor Summary

Constructors

Constructor	Description
ScaleBulkMinimize(ReflectionList reflectionList, DiffractionRefinementData refinementData, CrystalReciprocalSpace crystalReciprocalSpace, ParallelTeam parallelTeam)	Constructor for ScaleBulkMinimize.

Method Summary

Modifier and Type	Method	Description
double[]	getCoordinates(double[] x)	getCoordinates.
int	getNumberOfVariables()	getNumberOfVariables.
void	ksbsGridOptimize()	ksbsGridOptimize
ScaleBulkEnergy	minimize()	minimize
ScaleBulkEnergy	minimize(double eps)	minimize
ScaleBulkEnergy	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

ScaleBulkMinimize

public ScaleBulkMinimize(ReflectionList reflectionList,
 DiffractionRefinementData refinementData,
 CrystalReciprocalSpace crystalReciprocalSpace,
 ParallelTeam parallelTeam)

Constructor for ScaleBulkMinimize.

Parameters:

reflectionList - a ReflectionList object.

refinementData - a DiffractionRefinementData object.

crystalReciprocalSpace - a CrystalReciprocalSpace object.

parallelTeam - the ParallelTeam to execute the ScaleBulkMinimize.

Method Details

getCoordinates

public double[] getCoordinates(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.

ksbsGridOptimize

public void ksbsGridOptimize()

ksbsGridOptimize

minimize

public ScaleBulkEnergy minimize()

minimize

Returns:

a ScaleBulkEnergy object.

minimize

public ScaleBulkEnergy minimize(double eps)

minimize

Parameters:

eps - a double.

Returns:

a ScaleBulkEnergy object.

minimize

public ScaleBulkEnergy minimize(int m,
 double eps)

minimize

Parameters:

m - a int.

eps - a double.

Returns:

a ScaleBulkEnergy 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