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602: Fix FCC Paracrystal Lattice Parameter Calculation #603

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merged 2 commits into from
Jul 17, 2024
Merged

602: Fix FCC Paracrystal Lattice Parameter Calculation #603

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a25b3ca
Fix fcc_paracrystal lattice parameter calculation (multiply rather th…
krzywon Jul 11, 2024
a09344e
Fix unit test for FCC model to match corrected math.
butlerpd Jul 15, 2024
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2 changes: 1 addition & 1 deletion sasmodels/models/fcc_paracrystal.c
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Expand Up @@ -5,7 +5,7 @@ fcc_Zq(double qa, double qb, double qc, double dnn, double d_factor)
const double a1 = ( qa + qb)/2.0;
const double a2 = ( qa + qc)/2.0;
const double a3 = ( qb + qc)/2.0;
const double d_a = dnn/sqrt(2);
const double d_a = dnn*sqrt(2);

// Matsuoka 23-24-25
// Z_k numerator: 1 - exp(a)^2
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5 changes: 3 additions & 2 deletions sasmodels/models/fcc_paracrystal.py
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Expand Up @@ -213,9 +213,10 @@ def random():
#
# October 26, 2022, PDB fixed unit tests to conform to new maths
# TODO: fix the 2d tests
q = 4.*pi/220.
# Test position of first Bragg Peak at q = 2.0 * pi * np.sqrt(3) / (np.sqrt(2) * 220)
q=0.035
tests = [
[{}, [0.001, q, 0.25], [1.9839734995338474, 0.3352457353010224, 0.005804136688760973]],
[{}, [0.01, q, 0.25], [0.0213498915484313, 69.03586722100925, 0.005713137547083953]],
#[{}, (-0.047, -0.007), 238.103096286],
#[{}, (0.053, 0.063), 0.863609587796],
]
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