Package schrodinger :: Package trajectory :: Module analysis :: Class HydrogenBondTracker

Class HydrogenBondTracker

analysistool.AnalysisTool --+
                            |
                           HydrogenBondTracker

A tool to track the state of hydrogen bonds between atom sets.

Instance Methods

[hide private]

__init__(self, acceptor_sel, donor_sel, *args, **kwargs)
Parameters

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

getFrameResults(self)
Return results as a numpy array for all values and frames with the first index being across frames.

getLabel(self)

plot(self, *args, **kwargs)
A generic matplotlib 2D plot implementation.

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

Method Details

[hide private]

init(self, acceptor_sel, donor_sel, *args, **kwargs)
(Constructor)

Parameters

Parameters:

acceptor_sel (an AtomSelection instance) - The hydrogen bond acceptor atoms.
donor_sel (an AtomSelection instance) - The hydrogen bond donor atoms.

Overrides: analysistool.AnalysisTool.__init__

processFrame(self, frame)

Collect data for the provided frame.

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

getFrameResults(self)

Return results as a numpy array for all values and frames with the first index being across frames.

So, if fr = analysis.getFrameResults(), and the analysis instance calculates three values for each frame, then fr[0] will be the three values for the first frame.

Overrides: analysistool.AnalysisTool.getFrameResults: (inherited documentation)

getLabel(self)

Overrides: analysistool.AnalysisTool.getLabel

plot(self, *args, **kwargs)

A generic matplotlib 2D plot implementation.

Overrides: analysistool.AnalysisTool.plot

Class HydrogenBondTracker

__init__(self, acceptor_sel, donor_sel, *args, **kwargs) (Constructor)

processFrame(self, frame)

getFrameResults(self)

getLabel(self)

plot(self, *args, **kwargs)

init(self, acceptor_sel, donor_sel, *args, **kwargs)
(Constructor)