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Fix histogram xvals #1150

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Merged
dwhswenson merged 2 commits into from
Jul 18, 2024
Merged

Fix histogram xvals #1150

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a40b927
Fix dictkeys problem in SparseHistogram.xvals
dwhswenson Jul 13, 2024
ef772a6
Add test for SparseHistogram.xvals
dwhswenson Jul 17, 2024
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4 changes: 2 additions & 2 deletions openpathsampling/numerics/histogram.py
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Original file line number Diff line number Diff line change
Expand Up @@ -147,8 +147,8 @@ def xvals(self, bin_edge_type):
np.array :
The values of the bin edges
"""
int_bins = np.array(self._histogram.keys())
left_bins = int_bins * self.bin_widths + self.left_bin_edges
int_bins = np.array(list(self._histogram.keys()))
left_bins = int_bins * np.array(self.bin_widths) + self.left_bin_edges
return self._left_edge_to_bin_edge_type(left_bins, self.bin_widths,
bin_edge_type)

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9 changes: 9 additions & 0 deletions openpathsampling/tests/test_histogram.py
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Original file line number Diff line number Diff line change
Expand Up @@ -5,6 +5,7 @@
from .test_helpers import assert_items_almost_equal, assert_items_equal
import pytest
import logging
from numpy import testing as npt
logging.getLogger('openpathsampling.initialization').setLevel(logging.CRITICAL)
logging.getLogger('openpathsampling.ensemble').setLevel(logging.CRITICAL)
logging.getLogger('openpathsampling.storage').setLevel(logging.CRITICAL)
Expand Down Expand Up @@ -212,6 +213,14 @@ def test_call(self):
# empty voxel gives 0
assert histo_fcn((2.00, 2.00)) == 0

@pytest.mark.parametrize('side,expected', [
('l', [[0.0, -0.1], [0.0, 0.5], [0.5, 0.8]]),
('r', [[0.5, 0.2], [0.5, 0.8], [1.0, 1.1]]),
('m', [[0.25, 0.05], [0.25, 0.65], [0.75, 0.95]]),
])
def test_xvals(self, side, expected):
npt.assert_almost_equal(self.histo.xvals(side), expected)

def test_normalized(self):
raw_prob_normed = self.histo.normalized(raw_probability=True)
assert pytest.approx(raw_prob_normed((0.25, 0.65))) == 0.5
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