Class NonequilibriumTrajectory

source code

              object --+                
                       |                
    core.AbstractIndexer --+            
                           |            
core.BaseCollectionContainer --+        
                               |        
        core.CollectionContainer --+    
                                   |    
                      object --+   |    
                               |   |    
       AbstractPropagationResult --+    
                                   |    
                          Trajectory --+
                                       |
                                      NonequilibriumTrajectory

Trajectory holding additional information about energy difference the Jacobian.

Nested Classes
Inherited from `AbstractPropagationResult`: `__metaclass__`

Instance Methods

__init__(self, items, heat=0.0, work=0.0, deltaH=0.0, jacobian=1.0, stats=None)
x.__init__(...) initializes x; see help(type(x)) for signature

source code

Inherited from core.CollectionContainer: append

Inherited from core.BaseCollectionContainer: __bool__, __contains__, __getitem__, __iter__, __len__, __nonzero__, __repr__

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

Class Variables
Inherited from `Trajectory`: `__abstractmethods__`

Properties
	deltaH
	jacobian
	stats
Inherited from `Trajectory`: `final`, `heat`, `initial`, `work` Inherited from `core.BaseCollectionContainer`: `last_index`, `length`, `start_index` Inherited from `object`: `__class__`

Method Details

init(self, items, heat=0.0, work=0.0, deltaH=0.0, jacobian=1.0, stats=None)
(Constructor)

source code

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

Parameters:

items (list of States) - sequence of trajectory states
heat (float) - heat produced during the trajectory
work (float) - work expended during the trajectory
deltaH (float) - energy difference between initial and final states
jacobian (float) - product of Jacobians of perturbations applied in the calculation of the trajectory

Overrides: object.__init__

(inherited documentation)

Property Details

deltaH

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

jacobian

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

stats

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

Class NonequilibriumTrajectory

__init__(self, items, heat=0.0, work=0.0, deltaH=0.0, jacobian=1.0, stats=None) (Constructor)

deltaH

jacobian

stats

init(self, items, heat=0.0, work=0.0, deltaH=0.0, jacobian=1.0, stats=None)
(Constructor)