Package ffx.algorithms.dynamics.thermostats

Class Adiabatic

java.lang.Object

ffx.algorithms.dynamics.thermostats.Thermostat

ffx.algorithms.dynamics.thermostats.Adiabatic

public class Adiabatic
extends Thermostat

The Adiabatic thermostat is for NVE simulations and does not alter particle velocities.

Since:

1.0

Author:

Michael J. Schnieders

Field Summary

Fields inherited from class ffx.algorithms.dynamics.thermostats.Thermostat

constraints, degreesOfFreedom, kT, name, random, state, type

Constructor Summary

Constructors

Constructor	Description
Adiabatic(SystemState state, Potential.VARIABLE_TYPE[] type)	Constructor for Adiabatic.
Adiabatic(SystemState state, Potential.VARIABLE_TYPE[] type, List<Constraint> constraints)

Method Summary

Modifier and Type	Method	Description
void	fullStep(double dt)	The full-step temperature correction.
void	halfStep(double dt)	The half-step temperature correction.
void	setTargetTemperature(double t)	Set the target temperature.
String	toString()
String	toThermostatString()	Add Thermostat details to the kinetic energy and temperature details.

Methods inherited from class ffx.algorithms.dynamics.thermostats.Thermostat

centerOfMassMotion, computeKineticEnergy, getCurrentTemperature, getDegreesOfFreedom, getKineticEnergy, getRemoveCenterOfMassMotion, getTargetTemperature, log, logTemp, maxwell, maxwell, maxwellIndividual, parseThermostat, setQuiet, setRandomSeed, setRemoveCenterOfMassMotion

Methods inherited from class java.lang.Object

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

Constructor Details

Adiabatic

public Adiabatic(SystemState state,
 Potential.VARIABLE_TYPE[] type)

Constructor for Adiabatic.

Parameters:

state - the current state of the molecular dynamics simulation to operate on.

type - the VARIABLE_TYPE of each variable.

Adiabatic

public Adiabatic(SystemState state,
 Potential.VARIABLE_TYPE[] type,
 List<Constraint> constraints)

Method Details

fullStep

public void fullStep(double dt)

The full-step temperature correction.

No full-step velocity modifications are made.

Specified by:

fullStep in class Thermostat

Parameters:

dt - a double.

halfStep

public void halfStep(double dt)

The half-step temperature correction.

No half-step velocity modifications are made.

Specified by:

halfStep in class Thermostat

Parameters:

dt - a double.

setTargetTemperature

public void setTargetTemperature(double t)

Set the target temperature.

Overrides:

setTargetTemperature in class Thermostat

Parameters:

t - Target temperature must be greater than absolute zero.

toThermostatString

public String toThermostatString()

Add Thermostat details to the kinetic energy and temperature details.

Returns:

Description of the thermostat, kinetic energy and temperature.

toString

public String toString()

Overrides:

toString in class Thermostat