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

source code

      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__`

Class Variables
| __abstractmethods__ = ``frozenset([``])``

Properties
Inherited from `AbstractWHAM`: `free_energies` Inherited from `object`: `__class__`

Method Details

### estimate(self, n_iter=10000, tol=1e-10) | source code
Estimate the density of states Overrides: AbstractWHAM.estimate (inherited documentation)

### log_g(self, normalize=True) | source code
Return the Density of states (DOS). Parameters: `normalize` - Ensure that the density of states sums to one Returns: float Overrides: AbstractWHAM.log_g (inherited documentation)

### log_z(self, beta=1.0, ensembles=None) | source code
Compute the partition function for an ensemble at inverse temperature beta or for a defined ensemble Parameters: `beta` - Inverse Temperature `ensembles` - List of ensembles for which the partition function should be evaluated Returns: float or array Overrides: AbstractWHAM.log_z (inherited documentation)