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feat: initial commit on getmud module #175

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d2d6371
feat: initial commit on getmud module
yucongalicechen Apr 23, 2025
0b7a0f0
fix: edited docstring and test comments based on UC1-2
yucongalicechen May 2, 2025
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fix: edited docstring and test comments based on UC1-2
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@yucongalicechen
yucongalicechen committed May 2, 2025
commit 0b7a0f0c3aa5c4dae7f698c17f8a9b38e3259b2b
2 changes: 1 addition & 1 deletion news/getmud.rst
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Original file line number Diff line number Diff line change
@@ -1,6 +1,6 @@
**Added:**

* Functionalities to estimate sample mass density or capillary diameter from muD and related chemical info.
* Functionalities to estimate sample mass density or capillary diameter from target muD and related chemical info.

**Changed:**

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7 changes: 4 additions & 3 deletions src/diffpy/labpdfproc/getmud.py
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Expand Up @@ -5,8 +5,8 @@


def estimate_mass_density(mud, diameter, sample_composition, energy):
"""Estimate sample mass density (g/cm^3) from mu*D
using capillary diameter, sample composition, and energy.
"""Estimate sample mass density (g/cm^3) from
muD, capillary diameter, sample composition, and energy.

Parameters
----------
Expand Down Expand Up @@ -46,7 +46,8 @@ def estimate_diameter(
sample_mass_density=None,
packing_fraction=None,
):
"""Estimate capillary diameter (mm) from mu*D and mu.
"""Estimate capillary diameter (mm) from
muD, sample composition, energy, and mass density/packing fraction.

Parameters
----------
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12 changes: 6 additions & 6 deletions tests/test_getmud.py
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Expand Up @@ -11,9 +11,9 @@
"mud": 2.0,
"diameter": 1.5,
"sample_composition": "ZrO2",
"energy": 20,
"energy": 17.45, # Mo K_alpha source
},
0.25,
1.0751,
),
],
)
Expand All @@ -36,16 +36,16 @@ def test_estimate_mass_density(inputs, expected_mass_density):
{
"mud": 2.0,
"sample_composition": "ZrO2",
"energy": 20,
"sample_mass_density": 0.25,
"energy": 17.45,
"sample_mass_density": 1.20,
},
1.5,
1.3439,
),
# ( # C2: user specifies a packing fraction
# {
# "mud": 2.0,
# "sample_composition": "ZrO2",
# "energy": 20,
# "energy": 17.45,
# "packing_fraction": 0.3
# },
# 1.5
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