Package schrodinger :: Package application :: Package desmond :: Module energygroup :: Class MSEnergyGroup

Class MSEnergyGroup

                          object --+        
                                   |        
trajectory.analysistool.AnalysisTool --+    
                                       |    
                             EnergyGroup --+
                                           |
                                          MSEnergyGroup

A tool to calculate material-science related energy analyses

Instance Methods

[hide private]

__init__(self, groups, trjfile, cfgfile, volume=False, pressure_tensor=False, specific_heat=False, mol_weight=None, nmol=None, *args, **kwargs)
Parameters

doFrameInit(self, frame)
Setup groups and launch vrun

processFrame(self, frame)
Collect data for the provided frame.

getLabel(self)

Inherited from EnergyGroup: getFrameResults, plot

Inherited from trajectory.analysistool.AnalysisTool: getDataLabels, getResults, plot2D, postProcess, setSlice, shouldProcessFrame

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

Class Variables

[hide private]

AU_TO_KG_CONST = 1.6605655

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

init(self, groups, trjfile, cfgfile, volume=False, pressure_tensor=False, specific_heat=False, mol_weight=None, nmol=None, *args, **kwargs)
(Constructor)


Parameters

groups
    group definition, a list of atomselection. an atom can only
    appear in one group.

trjfile
    desmond trajectory directory.

cfgfile
    original config file used to generate trajectory

Overrides: object.__init__: (inherited documentation)

doFrameInit(self, frame)

Setup groups and launch vrun

Overrides: trajectory.analysistool.AnalysisTool.doFrameInit

processFrame(self, frame)

Collect data for the provided frame.

Overrides: trajectory.analysistool.AnalysisTool.processFrame: (inherited documentation)

getLabel(self)

Overrides: trajectory.analysistool.AnalysisTool.getLabel

Class MSEnergyGroup

__init__(self, groups, trjfile, cfgfile, volume=False, pressure_tensor=False, specific_heat=False, mol_weight=None, nmol=None, *args, **kwargs) (Constructor)

doFrameInit(self, frame)

processFrame(self, frame)

getLabel(self)

init(self, groups, trjfile, cfgfile, volume=False, pressure_tensor=False, specific_heat=False, mol_weight=None, nmol=None, *args, **kwargs)
(Constructor)