Handle default cfl file

pyzebra/app/panel_ccl_prepare.py

@@ -39,22 +39,17 @@ def create():
             chinu_ti.value = " ".join(ang_lims["chi"][:2])
             phi_ti.value = " ".join(ang_lims["phi"][:2])
 
-    def geom_radiogroup_callback(_attr, _old, new):
+    def _update_params(params):
-        if new == 0:
+        wavelen_input.value = float(params["WAVE"])
-            geom_file = pyzebra.get_zebraBI_default_geom_file()
+        cryst_space_group.value = params["SPGR"]
-        else:
+        cryst_cell.value = params["CELL"]
-            geom_file = pyzebra.get_zebraNB_default_geom_file()
+        ub_matrix.value = " ".join(params["UBMAT"])
-
+        ranges_hkl.value = params["HLIM"]
-        _update_ang_lims(pyzebra.read_ang_limits(geom_file))
+        ranges_expression.value = params["SRANG"]
-
-    geom_radiogroup_div = Div(text="Geometry:")
-    geom_radiogroup = RadioGroup(labels=["bisecting", "normal beam"], width=150)
-    geom_radiogroup.on_change("active", geom_radiogroup_callback)
-    geom_radiogroup.active = 0
 
     def open_geom_callback(_attr, _old, new):
         with io.StringIO(base64.b64decode(new).decode()) as geom_file:
-            _update_ang_lims(pyzebra.read_ang_limits(geom_file))
+            _update_ang_lims(pyzebra.read_geom_file(geom_file))
 
     open_geom_div = Div(text="or open GEOM:")
     open_geom = FileInput(accept=".geom", width=200)
@@ -99,6 +94,21 @@ def create():
     ranges_hkl = TextInput(title="HKL", value="-25 25 -25 25 -25 25")
     ranges_expression = TextInput(title="sin(​θ​)/λ", value="0.0 0.7", width=200)
 
+    def geom_radiogroup_callback(_attr, _old, new):
+        if new == 0:
+            geom_file = pyzebra.get_zebraBI_default_geom_file()
+        else:
+            geom_file = pyzebra.get_zebraNB_default_geom_file()
+        cfl_file = pyzebra.get_zebra_default_cfl_file()
+
+        _update_ang_lims(pyzebra.read_geom_file(geom_file))
+        _update_params(pyzebra.read_cfl_file(cfl_file))
+
+    geom_radiogroup_div = Div(text="Geometry:")
+    geom_radiogroup = RadioGroup(labels=["bisecting", "normal beam"], width=150)
+    geom_radiogroup.on_change("active", geom_radiogroup_callback)
+    geom_radiogroup.active = 0
+
     mag_struct_div = Div(text="Magnetic structure (optional):")
     mag_struct_lattice = TextInput(title="lattice", width=150)
     mag_struct_kvec = TextAreaInput(title="k vector", width=150)

pyzebra/sxtal_refgen.py

@@ -46,6 +46,35 @@ ANG_LIMITS         Min      Max    Offset
 DET_OFF      0       0      0
 """
 
+_zebra_default_cfl = """TITLE mymaterial
+SPGR  P 63 2 2
+CELL  5.73 5.73 11.89 90 90 120
+
+WAVE 1.383
+
+UBMAT
+0.000000    0.000000    0.084104
+0.000000    0.174520   -0.000000
+0.201518    0.100759    0.000000
+
+INSTR  zebra.geom
+
+ORDER   1 2 3
+
+ANGOR   gamma
+
+HLIM    -25 25 -25 25 -25 25
+SRANG   0.0  0.7
+
+Mag_Structure
+lattiCE P 1
+kvect        0.0 0.0 0.0
+magcent
+symm  x,y,z
+msym  u,v,w, 0.0
+End_Mag_Structure
+"""
+
 
 def get_zebraBI_default_geom_file():
     return io.StringIO(_zebraBI_default_geom)
@@ -55,7 +84,11 @@ def get_zebraNB_default_geom_file():
     return io.StringIO(_zebraNB_default_geom)
 
 
-def read_ang_limits(fileobj):
+def get_zebra_default_cfl_file():
+    return io.StringIO(_zebra_default_cfl)
+
+
+def read_geom_file(fileobj):
     ang_lims = dict()
     # locate angular limits in .geom text file
     for line in fileobj:
@@ -73,7 +106,7 @@ def read_ang_limits(fileobj):
     return ang_lims
 
 
-def export_geom(path, ang_lims):
+def export_geom_file(path, ang_lims):
     if "chi" in ang_lims:  # BI geometry
         default_file = get_zebraBI_default_geom_file()
         n_ang = 4
@@ -97,9 +130,9 @@ def calc_ub_matrix(params):
     with tempfile.TemporaryDirectory() as temp_dir:
         cfl_file = os.path.join(temp_dir, "ub_matrix.cfl")
 
-        with open(cfl_file, "w") as f:
+        with open(cfl_file, "w") as fileobj:
             for key, value in params.items():
-                f.write(f"{key} {value}\n")
+                fileobj.write(f"{key} {value}\n")
 
         comp_proc = subprocess.run(
             [SXTAL_REFGEN_PATH, cfl_file],
@@ -114,12 +147,30 @@ def calc_ub_matrix(params):
 
         sfa_file = os.path.join(temp_dir, "ub_matrix.sfa")
         ub_matrix = []
-        with open(sfa_file, "r") as f:
+        with open(sfa_file, "r") as fileobj:
-            for line in f:
+            for line in fileobj:
                 if "BL_M" in line:  # next 3 lines contain the matrix
                     for _ in range(3):
-                        next_line = next(f)
+                        next_line = next(fileobj)
                         *vals, _ = next_line.split(maxsplit=3)
                         ub_matrix.extend(vals)
 
     return ub_matrix
+
+
+def read_cfl_file(fileobj):
+    params = {"SPGR": None, "CELL": None, "WAVE": None, "UBMAT": None, "HLIM": None, "SRANG": None}
+    param_names = tuple(params)
+    for line in fileobj:
+        if line.startswith(param_names):
+            if line.startswith("UBMAT"):  # next 3 lines contain the matrix
+                param, val = "UBMAT", []
+                for _ in range(3):
+                    next_line = next(fileobj)
+                    val.extend(next_line.split(maxsplit=2))
+            else:
+                param, val = line.split(maxsplit=1)
+
+            params[param] = val
+
+    return params