Uses of Interface
ffx.numerics.optimization.OptimizationListener
Package
Description
The Optimize package contains local and global optimization algorithms using pure Java and OpenMM
code paths.
The Optimization package implements the limited-memory Broyden-Fletcher-Goldfarb-Shanno (L-BFGS)
algorithm for large-scale multidimensional unconstrained optimization problems.
The X-ray package implements support for X-ray and Neutron refinement.
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Uses of OptimizationListener in ffx.algorithms.optimize
Modifier and TypeClassDescriptionclass
Minimize the energy of a system to an RMS gradient per atom convergence criteria.class
Minimize the potential energy of a system to an RMS gradient per atom convergence criteria.class
OpenMM accelerated L-BFGS minimization.class
Minimize the potential energy of a system to an RMS gradient per atom convergence criteria. -
Uses of OptimizationListener in ffx.numerics.optimization
Modifier and TypeMethodDescriptionstatic int
LBFGS.minimize
(int n, int mSave, double[] x, double f, double[] g, double eps, int maxIterations, OptimizationInterface potential, OptimizationListener listener) This method solves the unconstrained minimization problemstatic int
LBFGS.minimize
(int n, int mSave, double[] x, double f, double[] g, double eps, OptimizationInterface potential, OptimizationListener listener) This method solves the unconstrained minimization problem -
Uses of OptimizationListener in ffx.xray
Modifier and TypeClassDescriptionclass
Refinement minimization class usingOptimizationListener
interface, constructs aRefinementEnergy
object for this purposeclass
ScaleBulkMinimize class.class
SigmaAMinimize class.class
SplineMinimize class.