Package csb :: Package statistics :: Package samplers :: Package mc :: Module multichain :: Class ThermostattedMDRENS

Class ThermostattedMDRENS

     object --+                        
              |                        
AbstractSampler --+                    
                  |                    
         AbstractMC --+                
                      |                
     AbstractEnsembleMC --+            
                          |            
         AbstractExchangeMC --+        
                              |        
                   AbstractRENS --+    
                                  |    
                             MDRENS --+
                                      |
                                     ThermostattedMDRENS

Replica Exchange with Nonequilibrium Switches (RENS, Ballard & Jarzynski, 2009) with Andersen-thermostatted Molecular Dynamics (MD) trajectories.

Nested Classes
Inherited from `AbstractSampler`: `__metaclass__`

Instance Methods

__init__(self, samplers, param_infos, integrator=<class 'csb.numeric.integrators.LeapFrog'>)
x.__init__(...) initializes x; see help(type(x)) for signature

source code

Inherited from AbstractExchangeMC: swap

Inherited from AbstractEnsembleMC: sample

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

Class Variables
Inherited from `MDRENS`: `__abstractmethods__`

Properties

Inherited from AbstractExchangeMC: acceptance_rates, param_infos, statistics

Inherited from AbstractEnsembleMC: energy

Inherited from AbstractMC: state

Inherited from object: __class__

Method Details

init(self, samplers, param_infos, integrator=<class 'csb.numeric.integrators.LeapFrog'>)
(Constructor)

source code

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

Parameters:

samplers (list of AbstractSingleChainMC) - Samplers which sample their respective equilibrium distributions
param_infos (list of ThermostattedMDRENSSwapParameterInfo) - ParameterInfo instance holding information required to perform a MDRENS swap
integrator (type) - Subclass of AbstractIntegrator to be used to calculate the non-equilibrium trajectories

Overrides: object.__init__

(inherited documentation)

Class ThermostattedMDRENS

__init__(self, samplers, param_infos, integrator=<class 'csb.numeric.integrators.LeapFrog'>) (Constructor)

init(self, samplers, param_infos, integrator=<class 'csb.numeric.integrators.LeapFrog'>)
(Constructor)