openmmtools.integrators.DummyIntegrator

class openmmtools.integrators.DummyIntegrator[source]

Construct a dummy integrator that does nothing except update call the force updates.

Returns:
integratormm.CustomIntegrator

A dummy integrator.

Examples

Create a dummy integrator.

>>> integrator = DummyIntegrator()
Attributes:
thisown

The membership flag

Methods

addComputeGlobal(self, variable, expression)

Add a step to the integration algorithm that computes a global value.

addComputePerDof(self, variable, expression)

Add a step to the integration algorithm that computes a per-DOF value.

addComputeSum(self, variable, expression)

Add a step to the integration algorithm that computes a sum over degrees of freedom.

addConstrainPositions(self)

Add a step to the integration algorithm that updates particle positions so all constraints are satisfied.

addConstrainVelocities(self)

Add a step to the integration algorithm that updates particle velocities so the net velocity along all constraints is 0.

addGlobalVariable(self, name, initialValue)

Define a new global variable.

addPerDofVariable(self, name, initialValue)

Define a new per-DOF variable.

addTabulatedFunction(self, name, function)

Add a tabulated function that may appear in expressions.

addUpdateContextState(self)

Add a step to the integration algorithm that allows Forces to update the context state.

beginIfBlock(self, condition)

Add a step which begins a new "if" block.

beginWhileBlock(self, condition)

Add a step which begins a new "while" block.

endBlock(self)

Add a step which marks the end of the most recently begun "if" or "while" block.

getComputationStep(self, index)

Get the details of a computation step that has been added to the integration algorithm.

getConstraintTolerance(self)

Get the distance tolerance within which constraints are maintained, as a fraction of the constrained distance.

getGlobalVariable(self, index)

Get the current value of a global variable.

getGlobalVariableByName(self, name)

Get the current value of a global variable, specified by name.

getGlobalVariableName(self, index)

Get the name of a global variable.

getIntegrationForceGroups(self)

Get which force groups to use for integration.

getKineticEnergyExpression(self)

Get the expression to use for computing the kinetic energy.

getNumComputations(self)

Get the number of computation steps that have been added.

getNumGlobalVariables(self)

Get the number of global variables that have been defined.

getNumPerDofVariables(self)

Get the number of per-DOF variables that have been defined.

getNumTabulatedFunctions(self)

Get the number of tabulated functions that have been defined.

getPerDofVariable()

getPerDofVariableByName(self, name)

Get the value of a per-DOF variable, specified by name.

getPerDofVariableName(self, index)

Get the name of a per-DOF variable.

getRandomNumberSeed(self)

Get the random number seed.

getStepSize(self)

Get the size of each time step, in picoseconds.

getTabulatedFunction(-> TabulatedFunction)

Get a reference to a tabulated function that may appear in expressions.

getTabulatedFunctionName(self, index)

Get the name of a tabulated function that may appear in expressions.

setConstraintTolerance(self, tol)

Set the distance tolerance within which constraints are maintained, as a fraction of the constrained distance.

setGlobalVariable(self, index, value)

Set the value of a global variable.

setGlobalVariableByName(self, name, value)

Set the value of a global variable, specified by name.

setIntegrationForceGroups(groups)

Set which force groups to use for integration.

setKineticEnergyExpression(self, expression)

Set the expression to use for computing the kinetic energy.

setPerDofVariable(self, index, values)

Set the value of a per-DOF variable.

setPerDofVariableByName(self, name, values)

Set the value of a per-DOF variable, specified by name.

setRandomNumberSeed(self, seed)

Set the random number seed.

setStepSize(self, size)

Set the size of each time step, in picoseconds.

step(self, steps)

Advance a simulation through time by taking a series of time steps.

__init__(self, stepSize) CustomIntegrator[source]
__init__(self, other) CustomIntegrator

Create a CustomIntegrator.

Parameters:
stepSizedouble

the step size with which to integrate the system (in picoseconds)

Methods

__init__(-> CustomIntegrator)

Create a CustomIntegrator.

addComputeGlobal(self, variable, expression)

Add a step to the integration algorithm that computes a global value.

addComputePerDof(self, variable, expression)

Add a step to the integration algorithm that computes a per-DOF value.

addComputeSum(self, variable, expression)

Add a step to the integration algorithm that computes a sum over degrees of freedom.

addConstrainPositions(self)

Add a step to the integration algorithm that updates particle positions so all constraints are satisfied.

addConstrainVelocities(self)

Add a step to the integration algorithm that updates particle velocities so the net velocity along all constraints is 0.

addGlobalVariable(self, name, initialValue)

Define a new global variable.

addPerDofVariable(self, name, initialValue)

Define a new per-DOF variable.

addTabulatedFunction(self, name, function)

Add a tabulated function that may appear in expressions.

addUpdateContextState(self)

Add a step to the integration algorithm that allows Forces to update the context state.

beginIfBlock(self, condition)

Add a step which begins a new "if" block.

beginWhileBlock(self, condition)

Add a step which begins a new "while" block.

endBlock(self)

Add a step which marks the end of the most recently begun "if" or "while" block.

getComputationStep(self, index)

Get the details of a computation step that has been added to the integration algorithm.

getConstraintTolerance(self)

Get the distance tolerance within which constraints are maintained, as a fraction of the constrained distance.

getGlobalVariable(self, index)

Get the current value of a global variable.

getGlobalVariableByName(self, name)

Get the current value of a global variable, specified by name.

getGlobalVariableName(self, index)

Get the name of a global variable.

getIntegrationForceGroups(self)

Get which force groups to use for integration.

getKineticEnergyExpression(self)

Get the expression to use for computing the kinetic energy.

getNumComputations(self)

Get the number of computation steps that have been added.

getNumGlobalVariables(self)

Get the number of global variables that have been defined.

getNumPerDofVariables(self)

Get the number of per-DOF variables that have been defined.

getNumTabulatedFunctions(self)

Get the number of tabulated functions that have been defined.

getPerDofVariable()

getPerDofVariableByName(self, name)

Get the value of a per-DOF variable, specified by name.

getPerDofVariableName(self, index)

Get the name of a per-DOF variable.

getRandomNumberSeed(self)

Get the random number seed.

getStepSize(self)

Get the size of each time step, in picoseconds.

getTabulatedFunction(-> TabulatedFunction)

Get a reference to a tabulated function that may appear in expressions.

getTabulatedFunctionName(self, index)

Get the name of a tabulated function that may appear in expressions.

setConstraintTolerance(self, tol)

Set the distance tolerance within which constraints are maintained, as a fraction of the constrained distance.

setGlobalVariable(self, index, value)

Set the value of a global variable.

setGlobalVariableByName(self, name, value)

Set the value of a global variable, specified by name.

setIntegrationForceGroups(groups)

Set which force groups to use for integration.

setKineticEnergyExpression(self, expression)

Set the expression to use for computing the kinetic energy.

setPerDofVariable(self, index, values)

Set the value of a per-DOF variable.

setPerDofVariableByName(self, name, values)

Set the value of a per-DOF variable, specified by name.

setRandomNumberSeed(self, seed)

Set the random number seed.

setStepSize(self, size)

Set the size of each time step, in picoseconds.

step(self, steps)

Advance a simulation through time by taking a series of time steps.

Attributes

BlockEnd

ComputeGlobal

ComputePerDof

ComputeSum

ConstrainPositions

ConstrainVelocities

IfBlockStart

UpdateContextState

WhileBlockStart

thisown

The membership flag