Package schrodinger :: Package application :: Package desmond :: Module ana
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Module ana

Tools for various Desmond-related analyses.

Copyright Schrodinger, LLC. All rights reserved.

Functions [hide private]
 
calc_time_series(request_list, model_fname, traj_fname)
 
calc_prob_profile(data, bin_width, min, max, is_periodic=False)
Variables [hide private]
  QUANTITY_CLASS_MAP = {"dihedral": analysis.Dihedral, "angle": ...
  request = [["dihedral", 1, 2, 3, 4,]]
  model_fname = "desmond_npt_relax_3-out.cms"
  traj_fname = "desmond_npt_relax_3_trj"
  answer = calc_time_series(request, model_fname, traj_fname)
  prob = calc_prob_profile(answer [0], 1, 0, 360)
Variables Details [hide private]

QUANTITY_CLASS_MAP

Value:
{"dihedral": analysis.Dihedral, "angle": analysis.Angle, "distance": a\
nalysis.Distance,}