Uses of Interface
ffx.numerics.atomic.AtomicDoubleArray
Package
Description
The Atomic package has implementations of a double array that can be safely operated on by
multiple threads.
The Nonbonded package implements nonbonded molecular mechanics terms such as van der Waals and
Particle Mesh Ewald electrostastics.
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Uses of AtomicDoubleArray in ffx.numerics.atomic
Modifier and TypeClassDescriptionclass
AdderDoubleArray implements the AtomicDoubleArray interface using an array ofjava.util.concurrent.atomic.DoubleAdder
.class
The MultiDoubleArray avoids the need for Atomic variables, but at the cost of storing a full size double array for each thread.class
PJDoubleArray implements the AtomicDoubleArray interface using the Parallel Java class SharedDoubleArray.Modifier and TypeMethodDescriptionstatic AtomicDoubleArray
AtomicDoubleArray.atomicDoubleArrayFactory
(AtomicDoubleArray.AtomicDoubleArrayImpl atomicDoubleArrayImpl, int threads, int size) Factory method to create an AtomicDoubleArray instance.ModifierConstructorDescriptionConstruct an atomic 3D double array using the specified AtomicDoubleArray instances. -
Uses of AtomicDoubleArray in ffx.potential.nonbonded
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Uses of AtomicDoubleArray in ffx.potential.nonbonded.implicit
Modifier and TypeMethodDescriptionvoid
BornGradRegion.init
(Atom[] atoms, Crystal crystal, double[][][] sXYZ, int[][][] neighborLists, double[] baseRadius, double[] descreenRadius, double[] overlapScale, double[] neckScale, double descreenOffset, double[] unscaledBornIntegral, boolean[] use, double cut2, boolean nativeEnvironmentApproximation, double[] born, AtomicDoubleArray3D grad, AtomicDoubleArray sharedBornGrad) void
GKEnergyRegion.init
(Atom[] atoms, double[][][] globalMultipole, double[][][] inducedDipole, double[][][] inducedDipoleCR, Crystal crystal, double[][][] sXYZ, int[][][] neighborLists, boolean[] use, double cut2, double[] baseRadius, double[] born, boolean gradient, ParallelTeam parallelTeam, AtomicDoubleArray3D grad, AtomicDoubleArray3D torque, AtomicDoubleArray sharedBornGrad) void
InitializationRegion.init
(GeneralizedKirkwood generalizedKirkwood, Atom[] atoms, boolean lambdaTerm, AtomicDoubleArray3D grad, AtomicDoubleArray3D torque, AtomicDoubleArray sharedBornGrad)