schrodinger.trajectory.analysistool module

Contains a base class AnalysisTool for creating analyses of schrodinger.trajectory.desmondsimulation.DesmondSimulation objects.

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.trajectory.analysistool.AnalysisTool(start=0, stop=-1, step=1)

Bases: object

AnalysisTool is a base class for creating analyses of schrodinger.trajectory.desmondsimulation.DesmondSimulation objects. See the analysis package for specific implementations.

doFrameInit(frame)

Initialize data that requires a frame instance for reference.

This method will be called once, with the first frame that is processed.

getDataLabels()

getFrameResults()

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.

getLabel()

getResults()

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

So, if r = analysis.getResults(), and the analysis instance calculates three values for each frame, then r[0] will be the first value across all frames.

plot()

plot2D(*args, **kwargs)

A generic matplotlib 2D plot implementation.

postProcess()

Complete a post-processing step.

Defaults to doing nothing.

processFrame(frame)

Collect data for the provided frame.

setSlice(start=0, stop=-1, step=1)

Set the range and step info for the analysis.

shouldProcessFrame(nframe)

Return true if frame nframe should be processed.