OpenMM

An Integrator defines a method for simulating a System by integrating the equations of motion. More...
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.