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Discamb: add more plots
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dcliebschner committed Oct 31, 2024
1 parent 2d35252 commit a699948
Showing 1 changed file with 7 additions and 5 deletions.
12 changes: 7 additions & 5 deletions cctbx/eltbx/discamb/tst_IAM_discamb_vs_cctbx.py
Original file line number Diff line number Diff line change
Expand Up @@ -127,8 +127,7 @@ def test_all_elements_electron(make_plot=False):
#
for i in range(0, n_runs):
for el in e_scattering.ito_vol_c_2011_table_4_3_2_2_elements():
#if el in ['Cm', 'Bk', 'Cf']:
# continue
#if el in ['Cm', 'Bk', 'Cf']: continue
score, max_diff = check_element_in_cctbx_and_dyscamb(
element = el,
table = 'electron')
Expand All @@ -144,6 +143,9 @@ def test_all_elements_electron(make_plot=False):
make_histogram(data = v_electron['score'],
ptype = 'score',
table='electron')
make_histogram(data = v_electron['max_diff'],
ptype = 'max_diff',
table='electron')

def check_element_in_cctbx_and_dyscamb(element, table=None):
"""
Expand Down Expand Up @@ -225,9 +227,9 @@ def make_histogram(data, ptype, table):
binwidth = 0.000002
label = 'Score'
# maxlim = assertion_values[table]['score_max']
# if ptype=='max_diff':
# binwidth = 0.0002
# label = 'Maximum difference'
if ptype=='max_diff':
binwidth = 0.000002
label = 'Maximum difference'
# maxlim = assertion_values[table]['max_diff_max']
fig,ax = plt.subplots()
bins = np.arange(min(data), max(data) + binwidth, binwidth)
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