Package ffx.algorithms.optimize

Class CrystalMinimize

java.lang.Object

ffx.algorithms.optimize.Minimize

ffx.algorithms.optimize.CrystalMinimize

All Implemented Interfaces:

Terminatable, OptimizationListener

public class CrystalMinimize
extends Minimize
implements OptimizationListener, Terminatable

Minimize the energy of a system to an RMS gradient per atom convergence criteria.

Since:

1.0

Author:

Michael J. Schnieders

Nested Class Summary

Nested classes/interfaces inherited from class ffx.algorithms.optimize.Minimize

Minimize.MinimizationEngine

Field Summary

Fields inherited from class ffx.algorithms.optimize.Minimize

algorithmListener, DEFAULT_LBFGS_VECTORS, done, energy, grad, molecularAssembly, n, nSteps, potential, scaling, status, terminate, time, x

Constructor Summary

Constructors

Constructor	Description
CrystalMinimize(MolecularAssembly molecularAssembly, XtalEnergy xtalEnergy, AlgorithmListener algorithmListener)	Constructor for CrystalMinimize.

Method Summary

Modifier and Type	Method	Description
void	computeElasticityTensor(boolean verbose)	computeStressTensor.
Potential	minimize(int m, double eps, int maxIterations)	minimize
void	printTensor()	Print out the partial derivatives of the Energy with respect to components of the 3 vectors that define the primitive cell.

Methods inherited from class ffx.algorithms.optimize.Minimize

defaultEngine, getEnergy, getIterations, getRMSGradient, getStatus, minimize, minimize, minimize, minimizeFactory, optimizationUpdate, terminate

Methods inherited from class java.lang.Object

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

Methods inherited from interface ffx.numerics.optimization.OptimizationListener

optimizationUpdate

Methods inherited from interface ffx.algorithms.Terminatable

terminate

Constructor Details

CrystalMinimize

public CrystalMinimize(MolecularAssembly molecularAssembly,
 XtalEnergy xtalEnergy,
 AlgorithmListener algorithmListener)

Constructor for CrystalMinimize.

Parameters:

molecularAssembly - a MolecularAssembly object.

xtalEnergy - a XtalEnergy object.

algorithmListener - a AlgorithmListener object.

Method Details

computeElasticityTensor

public void computeElasticityTensor(boolean verbose)

computeStressTensor.

Parameters:

verbose - a boolean.

minimize

public Potential minimize(int m,
 double eps,
 int maxIterations)

minimize

Overrides:

minimize in class Minimize

Parameters:

m - The number of previous steps used to estimate the Hessian.

eps - The minimization convergence criteria.

maxIterations - The maximum number of minimization steps.

Returns:

a Potential object.

printTensor

public void printTensor()

Print out the partial derivatives of the Energy with respect to components of the 3 vectors that define the primitive cell.