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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 | __del__ |
| del(OpenMM::Integrator self) More... | |
| def | getStepSize |
| getStepSize(Integrator self) -> double More... | |
| def | setStepSize |
| setStepSize(Integrator self, double size) More... | |
| def | getConstraintTolerance |
| getConstraintTolerance(Integrator self) -> double More... | |
| def | setConstraintTolerance |
| setConstraintTolerance(Integrator self, double tol) More... | |
| def | step |
| step(Integrator self, int steps) More... | |
| def | __getstate__ |
| def | __setstate__ |
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 __del__ | ( | self | ) |
del(OpenMM::Integrator self)
References simtk.openmm.openmm.stripUnits().
| def __getstate__ | ( | self | ) |
| def __setstate__ | ( | self, | |
| serializationString | |||
| ) |
| def getConstraintTolerance | ( | self | ) |
getConstraintTolerance(Integrator self) -> double
Get the distance tolerance within which constraints are maintained, as a fraction of the constrained distance.
References simtk.openmm.openmm.stripUnits().
| def getStepSize | ( | self | ) |
getStepSize(Integrator 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.
References simtk.openmm.openmm.stripUnits().
| def setConstraintTolerance | ( | self, | |
| args | |||
| ) |
setConstraintTolerance(Integrator self, double tol)
Set the distance tolerance within which constraints are maintained, as a fraction of the constrained distance.
References simtk.openmm.openmm.stripUnits().
| def setStepSize | ( | self, | |
| args | |||
| ) |
setStepSize(Integrator 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.
| size | the step size, measured in ps |
References simtk.openmm.openmm.stripUnits().
| def step | ( | self, | |
| args | |||
| ) |
step(Integrator self, int steps)
Advance a simulation through time by taking a series of time steps.
| steps | the number of time steps to take |
References simtk.openmm.openmm.stripUnits().
| this |
Referenced by System.__init__().
1.8.6 
