src/pygromacs/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
  17     def analyzeFrame(self, frnr, frame, pbc, data):
  18         print('python: Analyzing frame {}, {} atoms'.format(frnr, frame.natoms))
  19         #print(frame.box[0,0], frame.box[0,1], frame.box[0,2])
  20         print(pbc.box[0], pbc.box[1], pbc.box[2])
  21
  22     def finishAnalysis(self, nframes):
  23         print('python: Analyzed {} frames'.format(nframes))
  24
  25     def writeOutput(self):
  26         print('python: writeOutput')
  27
  28 m = M()
  29
  30 runner = TrajectoryAnalysis.TrajectoryAnalysisCommandLineRunner(m)
  31 print(runner.run(sys.argv))