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OpenMM
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OpenMM
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An Integrator defines a method for simulating a System by integrating the equations of motion. More...
Inheritance diagram for Integrator:Public Member Functions | |
| def | __init__ |
| def | getStepSize |
| getStepSize(self) -> double | |
| def | setStepSize |
| Set the size of each time step, in picoseconds. | |
| def | getConstraintTolerance |
| getConstraintTolerance(self) -> double | |
| def | setConstraintTolerance |
| Set the distance tolerance within which constraints are maintained, as a fraction of the constrained distance. | |
| def | step |
| Advance a simulation through time by taking a series of time steps. | |
| def | __getstate__ |
| def | __setstate__ |
| def | __deepcopy__ |
| def | __copy__ |
| __copy__(self) -> Integrator | |
Public Attributes | |
| this | |
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.
| def __init__ | ( | self, | |
| args, | |||
| kwargs | |||
| ) |
| def __copy__ | ( | self | ) |
__copy__(self) -> Integrator
| def __deepcopy__ | ( | self, | |
| memo | |||
| ) |
| def __getstate__ | ( | self | ) |
| def __setstate__ | ( | self, | |
| serializationString | |||
| ) |
| def getConstraintTolerance | ( | self | ) |
getConstraintTolerance(self) -> double
Get the distance tolerance within which constraints are maintained, as a fraction of the constrained distance.
Reimplemented in CompoundIntegrator.
| 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.
Reimplemented in CompoundIntegrator.
| def setConstraintTolerance | ( | self, | |
| tol | |||
| ) |
Set the distance tolerance within which constraints are maintained, as a fraction of the constrained distance.
Reimplemented in CompoundIntegrator.
| def setStepSize | ( | self, | |
| 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.
| size | (double) the step size, measured in ps |
Reimplemented in CompoundIntegrator.
| def step | ( | self, | |
| steps | |||
| ) |
Advance a simulation through time by taking a series of time steps.
| steps | (int) the number of time steps to take |
Reimplemented in VerletIntegrator, VariableVerletIntegrator, VariableLangevinIntegrator, RPMDIntegrator, LangevinIntegrator, DrudeSCFIntegrator, DrudeLangevinIntegrator, CustomIntegrator, CompoundIntegrator, and BrownianIntegrator.
1.7.6.1 
