postmd package

class postmd.MDFile(path=None)

Bases: object

Base class for reading files generated by LAMMPS.

Parameters:

path (str, optional) – path to the file. Defaults to None.

read_file()

You need to override this method in the child class.

Subpackages

• postmd.animate package
  • AppendAnimate
    • AppendAnimate.show()
    • AppendAnimate.save()
  • CumAnimate
    • CumAnimate.show()
    • CumAnimate.save()
  • Submodules
  • postmd.animate.animate module
    • Animate
      • Animate.show()
      • Animate.save()
  • postmd.animate.append_animate module
    • AppendAnimate
      • AppendAnimate.show()
      • AppendAnimate.save()
  • postmd.animate.cum_animate module
    • CumAnimate
      • CumAnimate.show()
      • CumAnimate.save()
• postmd.avechunk package
  • Bin1d
    • Bin1d.read_file()
    • Bin1d.apply_function()
  • Submodules
  • postmd.avechunk.bin1d module
    • Bin1d
      • Bin1d.read_file()
      • Bin1d.apply_function()
• postmd.avetime package
  • AveTime
    • AveTime.read_file()
  • GreenKubo
    • GreenKubo.cal_acf()
    • GreenKubo.integrate_acf()
    • GreenKubo.write_result()
    • GreenKubo.finite_size_correct_friction_coeff()
  • Submodules
  • postmd.avetime.avetime module
    • AveTime
      • AveTime.read_file()
  • postmd.avetime.greenkubo module
    • GreenKubo
      • GreenKubo.cal_acf()
      • GreenKubo.integrate_acf()
      • GreenKubo.write_result()
      • GreenKubo.finite_size_correct_friction_coeff()
• postmd.dump package
• postmd.log package
  • LogFile
    • LogFile.set_path()
    • LogFile.get_lammps_version()
    • LogFile.extract_thermodata()
  • Submodules
  • postmd.log.dir module
  • postmd.log.logfile module
    • LogFile
      • LogFile.set_path()
      • LogFile.get_lammps_version()
      • LogFile.extract_thermodata()
• postmd.system package
  • MDFile
    • MDFile.read_file()
  • Submodules
  • postmd.system.mdfile module
    • MDFile
      • MDFile.read_file()
• postmd.utils package
  • average_replicates()
  • cal_box_length()
  • create_dir()
  • cumave()
  • stat_bin()
  • judge_file()
  • judge_dir()
  • Submodules
  • postmd.utils.utils module
    • average_replicates()
    • cal_box_length()
    • create_dir()
    • cumave()
    • stat_bin()
    • judge_file()
    • judge_dir()