Sc tests (#21)

* tests for SC model * initalization and modQ change * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * pre-commit fix * precommit fix * initialization and minor changes --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Andrei Savici <[email protected]>
neutrons · Jan 10, 2025 · 620fe26 · 620fe26
1 parent b97f373
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Showing 4 changed files with 133 additions and 19 deletions.
diff --git a/src/hyspecppt/hppt/experiment_settings.py b/src/hyspecppt/hppt/experiment_settings.py
@@ -20,6 +20,9 @@
 DEFAULT_CROSSHAIR = dict(DeltaE=0, modQ=0)
 DEFAULT_MODE = dict(current_experiment_type="single_crystal")
 
+# maximum momentum transfer
+MaxQ = 15
+
 # invalid style
 INVALID_QLINEEDIT = """
 QLineEdit {

diff --git a/src/hyspecppt/hppt/hppt_model.py b/src/hyspecppt/hppt/hppt_model.py
@@ -5,23 +5,23 @@
 import numpy as np
 from scipy.constants import e, hbar, m_n
 
-from .experiment_settings import PLOT_TYPES
+from .experiment_settings import DEFAULT_CROSSHAIR, DEFAULT_EXPERIMENT, DEFAULT_LATTICE, DEFAULT_MODE, PLOT_TYPES, MaxQ
 
 logger = logging.getLogger("hyspecppt")
 
 
 class SingleCrystalParameters:
     """Model for single crystal calculations"""
 
-    a: float
-    b: float
-    c: float
-    alpha: float
-    beta: float
-    gamma: float
-    h: float
-    k: float
-    l: float
+    a: float = DEFAULT_LATTICE["a"]
+    b: float = DEFAULT_LATTICE["b"]
+    c: float = DEFAULT_LATTICE["c"]
+    alpha: float = DEFAULT_LATTICE["alpha"]
+    beta: float = DEFAULT_LATTICE["beta"]
+    gamma: float = DEFAULT_LATTICE["gamma"]
+    h: float = DEFAULT_LATTICE["h"]
+    k: float = DEFAULT_LATTICE["k"]
+    l: float = DEFAULT_LATTICE["l"]
 
     def __init__(self) -> None:
         """Constructor"""
@@ -97,9 +97,9 @@ def calculate_modQ(self) -> float:
 class CrosshairParameters:
     """Model for the crosshair parameters"""
 
-    modQ: float
-    DeltaE: float
-    current_experiment_type: str
+    modQ: float = DEFAULT_CROSSHAIR["modQ"]
+    DeltaE: float = DEFAULT_CROSSHAIR["DeltaE"]
+    current_experiment_type: str = DEFAULT_MODE["current_experiment_type"]
     sc_parameters: SingleCrystalParameters
     experiment_types = ["single_crystal", "powder"]
 
@@ -118,17 +118,21 @@ def set_crosshair(self, current_experiment_type: str, DeltaE: float = None, modQ
     def get_crosshair(self) -> dict[str, float]:
         """Get the crosshair"""
         if self.current_experiment_type == "single_crystal":
-            self.modQ = self.sc_parameters.calculate_modQ()
-        return dict(DeltaE=self.DeltaE, modQ=self.modQ)
+            modQ = self.sc_parameters.calculate_modQ()
+            if modQ < MaxQ:
+                self.modQ = modQ
+            return dict(DeltaE=self.DeltaE, modQ=modQ)
+        else:
+            return dict(DeltaE=self.DeltaE, modQ=self.modQ)
 
 
 class HyspecPPTModel:
     """Main model"""
 
-    Ei: float = 0
-    S2: float = 0
-    alpha_p: float = 0
-    plot_type: str = ""
+    Ei: float = DEFAULT_EXPERIMENT["Ei"]
+    S2: float = DEFAULT_EXPERIMENT["S2"]
+    alpha_p: float = DEFAULT_EXPERIMENT["alpha_p"]
+    plot_type: str = DEFAULT_EXPERIMENT["plot_type"]
     cp: CrosshairParameters
 
     def __init__(self):

diff --git a/tests/hppt_model/test_hyspecpptmodel.py b/tests/hppt_model/test_hyspecpptmodel.py
@@ -0,0 +1,8 @@
+# import numpy as np  # noqa: F401
+
+from hyspecppt.hppt.hppt_model import HyspecPPTModel  # noqa: F401
+
+
+def test_single_crystal_parameter_set_parameters():
+    """Test SingleCrystalParameters set_parameters function"""
+    # saving for next story
diff --git a/tests/hppt_model/test_single_crystal_model.py b/tests/hppt_model/test_single_crystal_model.py
@@ -0,0 +1,99 @@
+import numpy as np
+
+from hyspecppt.hppt.hppt_model import CrosshairParameters, SingleCrystalParameters
+
+
+def test_single_crystal_parameter_set_parameters():
+    """Test SingleCrystalParameters set_parameters function"""
+    scp = SingleCrystalParameters()
+    sc_data = {"a": 1.0, "b": 1.0, "c": 1.0, "alpha": 90.0, "beta": 90, "gamma": 90, "h": 0, "k": 0, "l": 0}
+    scp.set_parameters(sc_data)
+
+    assert scp.a == 1.0
+    assert scp.b == 1.0
+    assert scp.c == 1.0
+    assert scp.alpha == 90.0
+    assert scp.beta == 90.0
+    assert scp.gamma == 90.0
+    assert scp.h == 0
+    assert scp.k == 0
+    assert scp.l == 0
+
+
+def test_single_crystal_parameter_get_parameters():
+    """Test SingleCrystalParameters get_parameters function"""
+    scp = SingleCrystalParameters()
+    sc_data = {"a": 1.0, "b": 1.0, "c": 1.0, "alpha": 90.0, "beta": 90, "gamma": 90, "h": 0, "k": 0, "l": 0}
+    scp.set_parameters(sc_data)
+
+    assert scp.get_parameters()["a"] == 1.0
+    assert scp.get_parameters()["b"] == 1.0
+    assert scp.get_parameters()["c"] == 1.0
+    assert scp.get_parameters()["alpha"] == 90.0
+    assert scp.get_parameters()["beta"] == 90.0
+    assert scp.get_parameters()["gamma"] == 90.0
+    assert scp.get_parameters()["h"] == 0
+    assert scp.get_parameters()["k"] == 0
+    assert scp.get_parameters()["l"] == 0
+
+
+def test_single_crystal_parameter_calculate_modQ():
+    """Test SingleCrystalParameters calculate_modQ function"""
+    scp = SingleCrystalParameters()
+    sc_data = {"a": 1.0, "b": 1.0, "c": 1.0, "alpha": 90.0, "beta": 90, "gamma": 90, "h": 0, "k": 0, "l": 0}
+    scp.set_parameters(sc_data)
+    assert scp.calculate_modQ() == 0.0
+
+    sc_data["h"] = 1
+    sc_data["k"] = 2
+    sc_data["l"] = 3
+    scp.set_parameters(sc_data)
+    assert np.isclose(scp.calculate_modQ(), 23.5095267)
+
+    sc_data["alpha"] = 60
+    sc_data["beta"] = 60
+    sc_data["gamma"] = 90
+    scp.set_parameters(sc_data)
+    assert np.isclose(scp.calculate_modQ(), 19.3660777)
+
+    sc_data["a"] = 10
+    sc_data["b"] = 10
+    sc_data["c"] = 15.12312
+    scp.set_parameters(sc_data)
+    assert np.isclose(scp.calculate_modQ(), 1.469240)
+
+
+def test_cross_hair_parameters_set_crosshair():
+    """Test Crosshair set_crosshair function"""
+    cp = CrosshairParameters()
+    current_experiment_type = "single_crystal"
+    DeltaE = 10.0
+    modQ = 1.23
+    cp.set_crosshair(current_experiment_type)
+    assert cp.current_experiment_type == "single_crystal"
+
+    cp.set_crosshair(current_experiment_type, DeltaE=DeltaE)
+    assert cp.DeltaE == 10.0
+
+    cp.set_crosshair(current_experiment_type, modQ=modQ)
+    assert cp.DeltaE == 10.0
+    assert cp.modQ == 1.23
+
+
+def test_get_cross_hair_parameters_set_crosshair():
+    """Test Crosshair get_crosshair function"""
+    cp = CrosshairParameters()
+    current_experiment_type = "single_crystal"
+    DeltaE = 10.0
+    modQ = 1.23
+
+    cp.set_crosshair(current_experiment_type, DeltaE=DeltaE, modQ=modQ)
+    cp.sc_parameters.set_parameters(
+        {"a": 1.0, "b": 1.0, "c": 1.0, "alpha": 90.0, "beta": 90, "gamma": 90, "h": 0, "k": 0, "l": 0}
+    )
+    assert cp.get_crosshair()["DeltaE"] == 10.0
+    assert cp.get_crosshair()["modQ"] == 0.0
+
+    cp.set_crosshair("powder", DeltaE=DeltaE, modQ=modQ)
+    assert cp.get_crosshair()["DeltaE"] == 10.0
+    assert cp.get_crosshair()["modQ"] == 1.23