Package schrodinger :: Package trajectory :: Module analysis :: Class CenterOfMotion

Class CenterOfMotion

analysistool.AnalysisTool --+
                            |
                           CenterOfMotion

A tool to calculate center of motion of selected atoms.

Instance Methods

[hide private]

__init__(self, atomsel, *args, **kwargs)
Initialize frame slicing information.

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, atomsel, *args, **kwargs)
(Constructor)

Initialize frame slicing information.

The behavior of 'start', 'stop', 'step' is the same as the python built-in range function. That is, 'start' is included in the values to be processed, but 'stop' is not. Only the largest value satisfying 'start' and 'step' that is less than 'stop' will be processed.

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

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 CenterOfMotion

__init__(self, atomsel, *args, **kwargs) (Constructor)

processFrame(self, frame)

getFrameResults(self)

getLabel(self)

plot(self, *args, **kwargs)

init(self, atomsel, *args, **kwargs)
(Constructor)