Module ana

Tools for various Desmond-related analyses.

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 = {'angle': <class 'schrodinger.trajectory....

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)

__package__ = 'schrodinger.application.desmond'

Variables Details

[hide private]

QUANTITY_CLASS_MAP

Value:

{'angle': <class 'schrodinger.trajectory.analysis.Angle'>,
 'dihedral': <class 'schrodinger.trajectory.analysis.Dihedral'>,
 'distance': <class 'schrodinger.trajectory.analysis.Distance'>}