Package csb :: Package statmech :: Module wham :: Class NonparametricWHAM

Class NonparametricWHAM

  object --+    
           |    
AbstractWHAM --+
               |
              NonparametricWHAM

Implementation of the nonparametric WHAM outlined in Habeck 2012, in which histograms are reduced to delta peaks, this allows to use energies samples at different orders of magnitude, improving the accuracy of the DOS estimates.

Nested Classes
Inherited from `AbstractWHAM`: `__metaclass__`

Instance Methods

estimate(self, n_iter=10000, tol=1e-10)
Estimate the density of states

source code

float

log_g(self, normalize=True)
Return the Density of states (DOS).

source code

float or array

log_z(self, beta=1.0, ensembles=None)
Compute the partition function for an ensemble at inverse temperature beta or for a defined ensemble

source code

Inherited from AbstractWHAM: __init__

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