src/python/test.py

   1 import sys
   2 from gromacs import TrajectoryAnalysis
   3
   4 class M(TrajectoryAnalysis.TrajectoryAnalysisModule):
   5     def __init__(self):
   6         super(M, self).__init__(b"a", b"a")
   7
   8     def initOptions(self, options, settings):
   9         print('python: initOptions')
  10
  11         self.optionsHolder = Options.PyOptionsHolder()
  12
  13         options.setDescription(b'A stupid test module')
  14         options.addOption(self.optionsHolder.doubleOption(b'py').description(b'option added from python just to check'))
  15         settings.setFlag(TrajectoryAnalysis.TrajectoryAnalysisSettings.efRequireTop)
  16         print('python: inited')
  17
  18     def initAnalysis(self, settings, top):
  19         print('python: initAnalysis')
  20         print('There are {} atoms'.format(top.topology().atoms.nr))
  21         print('Topology name: {}'.format(top.topology().name))
  22
  23     def analyzeFrame(self, frnr, frame, pbc, data):
  24         print('python: Analyzing frame {}, {} atoms'.format(frnr, frame.natoms))
  25         print(frame.box[0], frame.box[1], frame.box[2])
  26         print(frame.x[0], frame.v[0], frame.f[0])
  27
  28     def finishAnalysis(self, nframes):
  29         print('python: Analyzed {} frames'.format(nframes))
  30
  31     def writeOutput(self):
  32         print('python: writeOutput')
  33         print('py = {}'.format(self.optionsHolder[b'py']))
  34
  35 TrajectoryAnalysis.runAsMain(M(), sys.argv)