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CSB v1.2.5.d7fd331
Package csb :: Package statistics :: Package samplers :: Package mc :: Module neqsteppropagator :: Class HMCPropagationParam
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Class HMCPropagationParam

source code

              object --+    
                       |    
                 MDParam --+
                           |
              object --+   |
                       |   |
AbstractPropagationParam --+
                           |
                          HMCPropagationParam

Holds all required information for propagating a system by HMC. The system temperature is taken from the HMCPropagation.sys.hamiltonian.temperature property.

Instance Methods
 
__init__(self, timestep, traj_length, gradient, iterations=1, integrator=<class 'csb.numeric.integrators.FastLeapFrog'>, mass_matrix=None)
x.__init__(...) initializes x; see help(type(x)) for signature		 source code

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Properties
  iterations

Inherited from MDParam: gradient, integrator, mass_matrix, temperature, timestep, traj_length

Inherited from object: __class__

Method Details

__init__(self, timestep, traj_length, gradient, iterations=1, integrator=<class 'csb.numeric.integrators.FastLeapFrog'>, mass_matrix=None)
(Constructor)

source code 

x.__init__(...) initializes x; see help(type(x)) for signature

Parameters:
  • timestep (float) - integration timestep
  • traj_length (int) - MD trajectory length
  • gradient (callable) - gradient governing the equations of motion, function of position array and time
  • iterations (int) - number of HMC iterations to be performed
  • integrator (l{AbstractIntegrator}) - Integration scheme to be utilized
  • mass_matrix (InvertibleMatrix) - mass matrix for kinetic energy definition
Overrides: object.__init__
(inherited documentation)

Property Details

iterations

Get Method:
unreachable.iterations(self)
Set Method:
unreachable.iterations(self, value)

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