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         options.setDescription(b'A stupid test module')
  11         settings.setFlag(TrajectoryAnalysis.TrajectoryAnalysisSettings.efRequireTop)
  12         print('python: inited')
  13
  14     def initAnalysis(self, settings, top):
  15         print('python: initAnalysis')
  16         print('There are {} atoms'.format(top.topology().atoms.nr))
  17         print('Topology name: {}'.format(top.topology().name))
  18
  19     def analyzeFrame(self, frnr, frame, pbc, data):
  20         print('python: Analyzing frame {}, {} atoms'.format(frnr, frame.natoms))
  21         print(frame.box[0], frame.box[1], frame.box[2])
  22         print(frame.x[0], frame.v[0], frame.f[0])
  23
  24     def finishAnalysis(self, nframes):
  25         print('python: Analyzed {} frames'.format(nframes))
  26
  27     def writeOutput(self):
  28         print('python: writeOutput')
  29
  30 m = M()
  31
  32 runner = TrajectoryAnalysis.TrajectoryAnalysisCommandLineRunner(m)
  33 print(runner.run(sys.argv))