crystal: Eliminated primary_phase in PowderExperiment

Author: Somerandomguy10111

tests/t_labels.py

@@ -11,7 +11,7 @@ def setUp(self):
         cif_content = CrystalExamples.get_cif_content(num=1)
         self.empty_experiment : PowderExperiment = PowderExperiment.make_empty()
         self.full_experiment : PowderExperiment = PowderExperiment.from_cif(cif_content=cif_content)
-        self.full_experiment.primary_phase.calculate_properties()
+        self.full_experiment.phases[0].calculate_properties()
 
     def test_is_empty(self):
         empty_experiment = PowderExperiment.make_empty()

xrdpattern/pattern/pattern.py

@@ -9,7 +9,6 @@
 import numpy as np
 from numpy.typing import NDArray
 from scipy.interpolate import CubicSpline
-from xrdpattern.crystal import CrystalStructure
 
 from xrdpattern.parsing import MasterParser, Formats
 from xrdpattern.xrd import XrdData

xrdpattern/xrd/data.py

@@ -3,6 +3,7 @@
 import json
 from dataclasses import dataclass, field
 from dataclasses import fields
+from typing import Optional
 
 import numpy as np
 from numpy.typing import NDArray
@@ -84,8 +85,12 @@ def num_entries(self) -> int:
         return len(self.two_theta_values)
 
     @property
-    def primary_phase(self) -> CrystalStructure:
-        return self.powder_experiment.phases[0]
+    def primary_phase(self) -> Optional[CrystalStructure]:
+        phases = self.powder_experiment.phases
+        if len(phases) > 0:
+            return phases[0]
+        else:
+            return None
 
     @property
     def startval(self):

xrdpattern/xrd/experiment.py

@@ -81,15 +81,15 @@ def has_label(self, label_type: LabelType) -> bool:
         if label_type == LabelType.lattice:
             return True
         elif label_type == LabelType.spg:
-            return self.primary_phase.spacegroup is not None
+            return self.phases[0].spacegroup is not None
         elif label_type == LabelType.composition:
-            return self.primary_phase.chemical_composition is not None
+            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.primary_phase.basis.atom_sites) > 0
+            return len(self.phases[0].basis.atom_sites) > 0
         else:
             raise ValueError(f'Label type {label_type} is not supported.')