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37 from gromacs import Options
38 from gromacs import TrajectoryAnalysis
40 class M(TrajectoryAnalysis.TrajectoryAnalysisModule):
42 super(M, self).__init__()
44 def initOptions(self, options, settings):
45 print('python: initOptions')
47 settings.setHelpText('A simple test module')
49 self.optionsHolder = Options.PyOptionsHolder()
51 options.addOption(self.optionsHolder.doubleOption('double').description('double option from python').required())
52 options.addOption(self.optionsHolder.selectionOption('sel').description('selection option from python').required())
54 settings.setFlag(TrajectoryAnalysis.TrajectoryAnalysisSettings.efRequireTop)
55 print('python: inited')
57 def initAnalysis(self, settings, top):
58 print('python: initAnalysis')
59 print('There are {} atoms'.format(top.topology().atoms.nr))
60 print('Topology name: {}'.format(top.topology().name))
62 def initAfterFirstFrame(self, settings, frame):
63 print('python: first frame has {} atoms'.format(frame.natoms))
65 print(frame.box[0], frame.box[1], frame.box[2])
67 def analyzeFrame(self, frnr, frame, pbc, data):
68 sel = self.optionsHolder['sel']
69 print('Frame {}, selected {} atoms'.format(frnr, sel.atomCount()))
71 def finishAnalysis(self, nframes):
72 print('python: Analyzed {} frames'.format(nframes))
74 def writeOutput(self):
75 print('python: writeOutput')
76 print('double = {}'.format(self.optionsHolder['double']))
77 print('sel = {}'.format(self.optionsHolder['sel']))
79 if __name__ == '__main__':
80 TrajectoryAnalysis.TrajectoryAnalysisCommandLineRunner.runAsMain(M(), sys.argv)