Package csb :: Package statmech :: Module wham :: Class WHAM

Class WHAM

  object --+    
           |    
AbstractWHAM --+
               |
              WHAM

Implementation of the original WHAM methods based on histograms.

Nested Classes
Inherited from `AbstractWHAM`: `__metaclass__`

Instance Methods

__init__(self, ensembles, raw_energies, n)
x.__init__(...) initializes x; see help(type(x)) for signature

source code

estimate(self, n_bins=100, n_iter=10000, tol=1e-10)
Estimate the density of states

source code

float or array

log_z(self, beta=1.0, ensembles=None)
Use trapezoidal rule to evaluate the partition function.

source code

Inherited from AbstractWHAM: log_g

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

init(self, ensembles, raw_energies, n)
(Constructor)

source code

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

Overrides: object.__init__: (inherited documentation)

estimate(self, n_bins=100, n_iter=10000, tol=1e-10)

source code

Estimate the density of states

Overrides: AbstractWHAM.estimate: (inherited documentation)

log_z(self, beta=1.0, ensembles=None)

source code

Use trapezoidal rule to evaluate the partition function.

Parameters:

beta - Inverse Temperature
ensembles - List of ensembles for which the partition function should be evaluated

Returns: float or array

Overrides: AbstractWHAM.log_z

Class WHAM

__init__(self, ensembles, raw_energies, n) (Constructor)

estimate(self, n_bins=100, n_iter=10000, tol=1e-10)

log_z(self, beta=1.0, ensembles=None)

init(self, ensembles, raw_energies, n)
(Constructor)