add character angle

pyscal · Jun 26, 2024 · 3e7676e · 3e7676e
1 parent 056697e
commit 3e7676e
Showing 1 changed file with 5 additions and 0 deletions.
diff --git a/atomrdf/structure.py b/atomrdf/structure.py
@@ -1973,10 +1973,13 @@ def add_dislocation(self, disl_dict):
         angle_deg = disl_dict['DislocationCharacter']
         if (np.abs(angle_deg-0) < 1E-3) or (np.abs(angle_deg-180) < 1E-3) or (np.abs(angle_deg-360) < 1E-3):
             disl_type = LDO.ScrewDislocation
+            disl_name = "ScrewDislocation"
         elif (np.abs(angle_deg-90) < 1E-3) or (np.abs(angle_deg-270) < 1E-3):
             disl_type = LDO.EdgeDislocation
+            disl_name = "EdgeDislocation"
         else:
             disl_type = LDO.MixedDislocation
+            disl_name = "MixedDislocation"
 
         line_defect = self.graph.create_node(f"{self._name}_Dislocation", disl_type)
         self.graph.add((self.material, CMSO.hasDefect, line_defect))
@@ -1993,6 +1996,8 @@ def add_dislocation(self, disl_dict):
         self.graph.add((burgers_vector, CMSO.hasComponent_z, Literal(disl_dict['BurgersVector'][2], datatype=XSD.float)))
         self.graph.add((line_defect, LDO.hasBurgersVector, burgers_vector))
 
+        self.graph.add((line_defect, LDO.hasCharacterAngle, Literal(angle_deg, datatype=XSD.float)))
+
         slip_direction = self.graph.create_node(f"{self._name}_DislocationSlipDirection", LDO.SlipDirection)
         self.graph.add((slip_direction, CMSO.hasComponent_x, Literal(disl_dict['SlipDirection'][0], datatype=XSD.float)))
         self.graph.add((slip_direction, CMSO.hasComponent_y, Literal(disl_dict['SlipDirection'][1], datatype=XSD.float)))