Integrator¶

class
OpenMM::
Integrator
¶ An
Integrator
defines a method for simulating aSystem
by integrating the equations of motion. This is an abstract class. Subclasses define particular integration methods.Each
Integrator
object is bound to a particularContext
which it integrates. This connection is specified by passing theIntegrator
as an argument to the constructor of theContext
.Methods
Integrator
~Integrator
getStepSize
Get the size of each time step, in picoseconds. setStepSize
Set the size of each time step, in picoseconds. getConstraintTolerance
Get the distance tolerance within which constraints are maintained, as a fraction of the constrained distance. setConstraintTolerance
Set the distance tolerance within which constraints are maintained, as a fraction of the constrained distance. step
Advance a simulation through time by taking a series of time steps. 
Integrator
()¶

~Integrator
()¶

double
getStepSize
() const¶ Get the size of each time step, in picoseconds. If this integrator uses variable time steps, the size of the most recent step is returned.
Returns: the step size, measured in ps

void
setStepSize
(double size)¶ Set the size of each time step, in picoseconds. If this integrator uses variable time steps, the effect of calling this method is undefined, and it may simply be ignored.
Parameters:  size – the step size, measured in ps

double
getConstraintTolerance
() const¶ Get the distance tolerance within which constraints are maintained, as a fraction of the constrained distance.

void
setConstraintTolerance
(double tol)¶ Set the distance tolerance within which constraints are maintained, as a fraction of the constrained distance.

void
step
(int steps) = 0¶ Advance a simulation through time by taking a series of time steps.
Parameters:  steps – the number of time steps to take
