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35 from gromacs import TrajectoryAnalysis
36 from runner.pipeline import GromacsPipeline
37 from runner.pipeline import runPipeline
39 class Test(TrajectoryAnalysis.TrajectoryAnalysisModule):
42 super(Test, self).__init__("test", "test")
44 def initOptions(self, options, settings):
45 settings.setHelpText(self.description())
51 return self.options[i]
53 def initAnalysis(self, settings, top):
56 def analyzeFrame(self, frnr, frame, pbc, data):
57 print("Analyzing frame in Test module")
59 def finishAnalysis(self, nframes):
62 def writeOutput(self):
66 ("Angle", "-group1 System -oav angles.xvg"),
68 (TrajectoryAnalysis.SasaInfo.create(), "-surface DNA"),
71 pipeline = runPipeline(name="Pipeline", modules=modules, keep_datasets=True)
72 dataset = pipeline.modules[0].datasetFromIndex(1)
73 for i in range(dataset.frameCount()):
74 print('frame =', i, ', columnCount =', dataset.columnCount(), ', y =', dataset.getDataFrame(i).y(0))