Uses of Enum Class
ffx.algorithms.dynamics.thermostats.ThermostatEnum
Package
Description
The Algorithms CLI package defines options for PicoCLI command line scripts.
The Dynamics package implements molecular and stochastic dynamics using a pure Java code path and
via OpenMM.
The Thermostats package implements thermostats for molecular dynamics simulations.
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Uses of ThermostatEnum in ffx.algorithms.cli
Modifier and TypeMethodDescriptionvoid
DynamicsOptions.setThermostat
(ThermostatEnum thermostat) Set the thermostat. -
Uses of ThermostatEnum in ffx.algorithms.dynamics
Modifier and TypeMethodDescriptionstatic MolecularDynamics
MolecularDynamics.dynamicsFactory
(MolecularAssembly assembly, Potential potentialEnergy, AlgorithmListener listener, ThermostatEnum requestedThermostat, IntegratorEnum requestedIntegrator) Method that determines whether a dynamics is done by the java implementation native to ffx or the OpenMM implementationstatic MolecularDynamics
MolecularDynamics.dynamicsFactory
(MolecularAssembly assembly, Potential potentialEnergy, AlgorithmListener listener, ThermostatEnum requestedThermostat, IntegratorEnum requestedIntegrator, MDEngine engine) dynamicsFactory.ModifierConstructorDescriptionMolecularDynamics
(MolecularAssembly assembly, Potential potentialEnergy, AlgorithmListener listener, ThermostatEnum requestedThermostat, IntegratorEnum requestedIntegrator) Constructor for MolecularDynamics.MolecularDynamicsOpenMM
(MolecularAssembly assembly, Potential potential, AlgorithmListener listener, ThermostatEnum thermostat, IntegratorEnum integrator) Constructs an MolecularDynamicsOpenMM object, to perform molecular dynamics using native OpenMM routines, avoiding the cost of communicating coordinates, gradients, and energies back and forth across the PCI bus. -
Uses of ThermostatEnum in ffx.algorithms.dynamics.thermostats
Modifier and TypeFieldDescriptionprotected ThermostatEnum
Thermostat.name
The identity of this Thermostat.Modifier and TypeMethodDescriptionstatic ThermostatEnum
Thermostat.parseThermostat
(String str) Parse a string into a Thermostat enumeration.static ThermostatEnum
Returns the enum constant of this class with the specified name.static ThermostatEnum[]
ThermostatEnum.values()
Returns an array containing the constants of this enum class, in the order they are declared. -
Uses of ThermostatEnum in ffx.algorithms.optimize.anneal
ModifierConstructorDescriptionSimulatedAnnealing
(MolecularAssembly molecularAssembly, Potential potentialEnergy, AlgorithmListener algorithmListener, ThermostatEnum requestedThermostat, IntegratorEnum requestedIntegrator, AnnealingSchedule annealingSchedule, long mdSteps, double timeStep, boolean reInitVelocity, File dynFile) Constructor for SimulatedAnnealing.