Integrator Class Reference
An Integrator defines a method for simulating a System by integrating the equations of motion. More...
Public Member Functions | |
| def | __init__ |
| def | __del__ |
| __del__(self) | |
| def | getStepSize |
| getStepSize(self) -> double | |
| def | setStepSize |
| setStepSize(self, double size) | |
| def | getConstraintTolerance |
| getConstraintTolerance(self) -> double | |
| def | setConstraintTolerance |
| setConstraintTolerance(self, double tol) | |
| def | step |
| step(self, int steps) | |
Detailed Description
An Integrator defines a method for simulating a System by integrating the equations of motion.
This is an abstract class. Subclasses define particular integration methods.
Each Integrator object is bound to a particular Context which it integrates. This connection is specified by passing the Integrator as an argument to the constructor of the Context.
Member Function Documentation
| def __del__ | ( | self | ) |
__del__(self)
Reimplemented in BrownianIntegrator, CustomIntegrator, LangevinIntegrator, RPMDIntegrator, VariableLangevinIntegrator, VariableVerletIntegrator, and VerletIntegrator.
| def __init__ | ( | self, | ||
| args, | ||||
| kwargs | ||||
| ) |
| def getConstraintTolerance | ( | self | ) |
getConstraintTolerance(self) -> double
Get the distance tolerance within which constraints are maintained, as a fraction of the constrained distance.
| def getStepSize | ( | self | ) |
getStepSize(self) -> double
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.
| def setConstraintTolerance | ( | self, | ||
| args | ||||
| ) |
setConstraintTolerance(self, double tol)
Set the distance tolerance within which constraints are maintained, as a fraction of the constrained distance.
| def setStepSize | ( | self, | ||
| args | ||||
| ) |
setStepSize(self, 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
| def step | ( | self, | ||
| args | ||||
| ) |
step(self, int steps)
Advance a simulation through time by taking a series of time steps.
- Parameters:
-
steps the number of time steps to take
Reimplemented in BrownianIntegrator, CustomIntegrator, LangevinIntegrator, RPMDIntegrator, VariableLangevinIntegrator, VariableVerletIntegrator, and VerletIntegrator.
The documentation for this class was generated from the following file:
- openmm.py
