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create HYSPEC intensity matrix #24

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merged 23 commits into from
Jan 19, 2025
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4ac5970
inital tests setup
KyleQianliMa Jan 13, 2025
013db00
more tests
KyleQianliMa Jan 13, 2025
b326d0e
Merge branch 'next' into powder_model
KyleQianliMa Jan 14, 2025
77a55e4
change return type to dict
KyleQianliMa Jan 14, 2025
bad96d6
test calculate different graph options
KyleQianliMa Jan 14, 2025
ae0f40f
test deltaE
KyleQianliMa Jan 14, 2025
65ff197
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jan 14, 2025
bf986e1
logic and test to handle DeltaE < -Ei
KyleQianliMa Jan 15, 2025
a403058
fixing maths in model.
KyleQianliMa Jan 16, 2025
7666585
chagne plot results to universal key workd "intensity" and update tests
KyleQianliMa Jan 16, 2025
fe2ab34
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jan 16, 2025
66e4978
minor code clean ups
KyleQianliMa Jan 16, 2025
e83d20f
test -S2
KyleQianliMa Jan 16, 2025
52e16d9
Clean up some code
AndreiSavici Jan 17, 2025
0af3a19
Merge branch 'next' into powder_model
AndreiSavici Jan 17, 2025
95e8d91
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jan 17, 2025
8eb9ae7
Fix accidental renaming
AndreiSavici Jan 18, 2025
9981045
Clean up code and add comments
AndreiSavici Jan 18, 2025
15cbe02
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jan 18, 2025
90de29f
Clean up code and fix pre-commit
AndreiSavici Jan 18, 2025
800f163
Clean up test
AndreiSavici Jan 18, 2025
259eb4f
Add consistency check
AndreiSavici Jan 18, 2025
6e8f5b3
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jan 18, 2025
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Clean up test
AndreiSavici committed Jan 18, 2025
commit 800f163cb562d7642aac69a769dbd3657f112310
2 changes: 1 addition & 1 deletion src/hyspecppt/hppt/hppt_model.py
Original file line number Diff line number Diff line change
@@ -175,7 +175,7 @@ def calculate_graph_data(self) -> dict[str, np.array]:
# constant to transform from energy in meV to momentum in Angstrom^-1
SE2K = np.sqrt(2e-3 * e * m_n) * 1e-10 / hbar

# adust minimum energy
# adjust minimum energy
if self.cp.DeltaE is not None and self.cp.DeltaE <= -self.Ei:
EMin = 1.2 * self.cp.DeltaE
else:
25 changes: 7 additions & 18 deletions tests/hppt_model/test_hyspecpptmodel.py
Original file line number Diff line number Diff line change
@@ -1,34 +1,23 @@
import numpy as np

from hyspecppt.hppt.experiment_settings import DEFAULT_EXPERIMENT, DEFAULT_LATTICE, PLOT_TYPES
from hyspecppt.hppt.experiment_settings import DEFAULT_CROSSHAIR, DEFAULT_EXPERIMENT, DEFAULT_LATTICE, PLOT_TYPES
from hyspecppt.hppt.hppt_model import HyspecPPTModel # noqa: F401


def test_setdefaultvalues():
def test_defaultvalues():
"""Test setting single crystal data function"""
model = HyspecPPTModel()
assert model.Ei == DEFAULT_EXPERIMENT["Ei"]
assert model.S2 == DEFAULT_EXPERIMENT["S2"]
assert model.alpha_p == DEFAULT_EXPERIMENT["alpha_p"]
assert model.plot_type == DEFAULT_EXPERIMENT["plot_type"]
assert model.get_experiment_data() == DEFAULT_EXPERIMENT
assert model.get_single_crystal_data() == DEFAULT_LATTICE
assert model.get_crosshair_data() == DEFAULT_CROSSHAIR


def test_set_and_get_singlecrystaldata():
"""Test setting and getting single crystal data function"""
model = HyspecPPTModel()
params = DEFAULT_LATTICE
params = dict(a=5.0, b=6.0, c=7.0, alpha=90.0, beta=90.0, gamma=120.0, h=1.0, k=2.0, l=3.0)
model.set_single_crystal_data(params)
assert model.get_single_crystal_data()["a"] == params["a"]
assert model.get_single_crystal_data()["b"] == params["b"]
assert model.get_single_crystal_data()["c"] == params["c"]

assert model.get_single_crystal_data()["alpha"] == params["alpha"]
assert model.get_single_crystal_data()["beta"] == params["beta"]
assert model.get_single_crystal_data()["gamma"] == params["gamma"]

assert model.get_single_crystal_data()["h"] == params["h"]
assert model.get_single_crystal_data()["k"] == params["k"]
assert model.get_single_crystal_data()["l"] == params["l"]
assert model.get_single_crystal_data() == params


def test_set_and_get_crosshairdata():