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
Get the size of each time step, in picoseconds.
Set the size of each time step, in picoseconds.
Get the distance tolerance within which constraints are maintained, as a fraction of the constrained distance.
Set the distance tolerance within which constraints are maintained, as a fraction of the constrained distance.
Advance a simulation through time by taking a series of time steps.
Get which force groups to use for integration.
Set which force groups to use for integration.
-
Integrator
()¶
-
~Integrator
()¶
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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.
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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
-
int
getIntegrationForceGroups
() const¶ Get which force groups to use for integration. By default, all force groups are included. This is interpreted as a set of bit flags: the forces from group i will be included if (groups&(1<<i)) != 0.
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void
setIntegrationForceGroups
(int groups)¶ Set which force groups to use for integration. By default, all force groups are included. This is interpreted as a set of bit flags: the forces from group i will be included if (groups&(1<<i)) != 0.
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