it_coordinate_system_code fix

easydiffraction/Interfaces/cryspyV2.py

@@ -126,8 +126,10 @@ def create(self, model: B) -> List[ItemContainer]:
             )
         # Interface with Spacegroup
         elif issubclass(t_, SpaceGroup):
-            s_key = self.calculator.createSpaceGroup(key=model_key, name_hm_alt="P 1")
-            keys = {"hermann_mauguin": "name_hm_alt"}
+            name = model.name_hm_alt.raw_value
+            s_key = self.calculator.createSpaceGroup(key=model_key, name_hm_alt=name)
+            keys = {"hermann_mauguin": "name_hm_alt", "coordinate-code": "it_code"}
+
             r_list.append(
                 ItemContainer(
                     s_key,

easydiffraction/calculators/cryspy.py

@@ -116,6 +116,8 @@ def __init__(self):
         self._first_experiment_name = ""
         self.exp_obj = None
         self.chisq = None
+        self.hm_symbol = ""
+        self.it_code = ""
         self.excluded_points = []
         self._cryspyData = Data() # {phase_name: CryspyPhase, exp_name: CryspyExperiment}
         self._cryspyObject = self._cryspyData._cryspyObj
@@ -218,8 +220,25 @@ def assignCell_toCrystal(self, cell_name: str, crystal_name: str):
         crystal.cell = cell
 
     def createSpaceGroup(
-        self, key: str = "spacegroup", name_hm_alt: str = "P 1"
+        self, key: str = "spacegroup", name_hm_alt: str = "", it_code: Optional[str] = ""
     ) -> str:
+        if not name_hm_alt and not self.hm_symbol:
+            self.hm_symbol = "P 1"
+        if not name_hm_alt:
+            name_hm_alt = self.hm_symbol
+        else:
+            self.hm_symbol = name_hm_alt
+
+        if not it_code and not self.it_code:
+            self.it_code = "1"
+        if not it_code:
+            it_code = self.it_code
+        else:
+            self.it_code = it_code
+
+        if it_code:
+            name_hm_alt += ":" + it_code
+
         sg_split = name_hm_alt.split(":")
         opts = {"name_hm_alt": sg_split[0]}
         if len(sg_split) > 1:
@@ -262,6 +281,13 @@ def updateSpacegroup(self, sg_key: str, **kwargs):
                     break
         sg_key = self.createSpaceGroup(key=sg_key, **kwargs)
         self.assignSpaceGroup_toCrystal(sg_key, previous_key)
+        # here, the CIF has the new group, so reload
+        if not self.current_crystal:
+            return
+        if 'it_code' in kwargs:
+            cif = self.cif_str
+            self.updateModelCif(cif)
+        pass
 
     def createAtom(self, atom_name: str, **kwargs) -> str:
         atom = cryspy.AtomSite(**kwargs)