crystal: Exported has_label to Pattern

Author: Somerandomguy10111

tests/t_labels.py

@@ -22,7 +22,7 @@ def test_has_label(self):
         self.assertTrue(not self.empty_experiment.has_label(label_type=LabelType.lattice))
 
         self.assertTrue(self.full_experiment.has_label(label_type=LabelType.lattice))
-        self.assertTrue(self.full_experiment.has_label(label_type=LabelType.atom_coords))
+        self.assertTrue(self.full_experiment.has_label(label_type=LabelType.basis))
         self.assertTrue(self.full_experiment.has_label(label_type=LabelType.spg))
 
 

xrdpattern/crystal/components/crystal.py

@@ -30,6 +30,8 @@ def __post_init__(self):
         if not self.phase_fraction is None:
             if not 0 <= self.phase_fraction <= 1:
                 raise ValueError(f'Phase fraction must be between 0 and 1. Got {self.phase_fraction}')
+        if not len(self.basis) == 0:
+            self.calculate_properties()
 
     @classmethod
     def from_cif(cls, cif_content : str) -> CrystalStructure:

xrdpattern/xrd/data.py

@@ -11,7 +11,7 @@
 
 from xrdpattern.crystal import CrystalStructure
 from xrdpattern.serialization import Serializable
-from xrdpattern.xrd.experiment import PowderExperiment
+from xrdpattern.xrd.experiment import PowderExperiment, LabelType
 from xrdpattern.xrd.metadata import Metadata
 
 
@@ -107,3 +107,32 @@ def angular_resolution(self):
     @property
     def is_simulated(self) -> bool:
         return self.powder_experiment.is_simulated
+
+    @property
+    def is_labeled(self) -> bool:
+        return any(self.has_label(label_type=lt) for lt in LabelType.get_main_labels())
+
+    def has_label(self, label_type: LabelType) -> bool:
+        powder_experiment = self.powder_experiment
+        if label_type == LabelType.primary_wavelength:
+            return not powder_experiment.xray_info.primary_wavelength is None
+        if label_type == LabelType.secondary_wavelength:
+            return not powder_experiment.xray_info.secondary_wavelength is None
+
+        if len(powder_experiment.phases) == 0:
+            return False
+
+        if label_type == LabelType.lattice:
+            return True
+        elif label_type == LabelType.spg:
+            return powder_experiment.phases[0].spacegroup is not None
+        elif label_type == LabelType.composition:
+            return powder_experiment.phases[0].chemical_composition is not None
+        elif label_type == LabelType.temperature:
+            return powder_experiment.temp_K is not None
+        elif label_type == LabelType.crystallite_size:
+            return powder_experiment.crystallite_size_nm is not None
+        elif label_type == LabelType.basis:
+            return len(powder_experiment.phases[0].basis.atom_sites) > 0
+        else:
+            raise ValueError(f'Label type {label_type} is not supported.')

xrdpattern/xrd/experiment.py

@@ -68,34 +68,6 @@ def from_cif(cls, cif_content : str) -> PowderExperiment:
     # ---------------------------------------------------------
     # properties
 
-
-    def has_label(self, label_type: LabelType) -> bool:
-        if label_type == LabelType.primary_wavelength:
-            return not self.xray_info.primary_wavelength is None
-        if label_type == LabelType.secondary_wavelength:
-            return not self.xray_info.secondary_wavelength is None
-
-        if len(self.phases) == 0:
-            return False
-
-        if label_type == LabelType.lattice:
-            return True
-        elif label_type == LabelType.spg:
-            return self.phases[0].spacegroup is not None
-        elif label_type == LabelType.composition:
-            return self.phases[0].chemical_composition is not None
-        elif label_type == LabelType.temperature:
-            return self.temp_K is not None
-        elif label_type == LabelType.crystallite_size:
-            return self.crystallite_size_nm is not None
-        elif label_type == LabelType.atom_coords:
-            return len(self.phases[0].basis.atom_sites) > 0
-        else:
-            raise ValueError(f'Label type {label_type} is not supported.')
-
-    def is_labeled(self) -> bool:
-        return any(self.has_label(label_type=lt) for lt in LabelType.get_main_labels())
-
     def __eq__(self, other : PowderExperiment):
         return self.to_str() == other.to_str()
 
@@ -147,7 +119,7 @@ class LabelType(Enum):
     lattice = "lattice"
     lengths = "lengths"
     angles = "angles"
-    atom_coords = "atom_coords"
+    basis = "basis"
     spg = "spg"
     crystallite_size = 'crystallite_size'
     temperature = 'temperature'
@@ -159,4 +131,4 @@ class LabelType(Enum):
 
     @classmethod
     def get_main_labels(cls) -> list[LabelType]:
-        return [LabelType.lattice, LabelType.spg, LabelType.atom_coords, LabelType.composition]
+        return [LabelType.lattice, LabelType.spg, LabelType.basis, LabelType.composition]