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fix: counting states

This commit is contained in:
Daniel Kapla 2022-04-19 14:20:34 +02:00
parent cccb402d65
commit afe7224dc6
1 changed files with 4 additions and 1 deletions
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5
Exercise_02/task04.py
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@ -74,10 +74,13 @@ lower_tri = np.tril_indices(position.shape[0], k = -1)
max_dist = box_size / 2.0 max_dist = box_size / 2.0
# second iteration to estimate pairwise distance CDF # second iteration to estimate pairwise distance CDF
nr_time_points = 0
for i, ((position, velocity), box_size) in enumerate(iter_load(config.input)): for i, ((position, velocity), box_size) in enumerate(iter_load(config.input)):
# ignore the first 25% (just keep it simple) # ignore the first 25% (just keep it simple)
if 4 * i < nr_states: if 4 * i < nr_states:
continue continue
# Count number of actually considured states / time points
nr_time_points += 1
# magic for all particle pair distances # magic for all particle pair distances
diff = position[:, np.newaxis, :] - position diff = position[:, np.newaxis, :] - position
diff = diff[lower_tri[0], lower_tri[1], :] diff = diff[lower_tri[0], lower_tri[1], :]
@ -90,7 +93,7 @@ for i, ((position, velocity), box_size) in enumerate(iter_load(config.input)):
# accumulate per timepoint partial mean estimates of the CDF # accumulate per timepoint partial mean estimates of the CDF
CDF += np.mean(dist[:, np.newaxis] < radii, axis = 0) CDF += np.mean(dist[:, np.newaxis] < radii, axis = 0)
# final division by timesteps as mean over pairs and time. # final division by timesteps as mean over pairs and time.
CDF /= nr_states CDF /= nr_time_points
# store the CDF estimate to the second file # store the CDF estimate to the second file
with open(config.outputB, "w") as output: with open(config.outputB, "w") as output: