WIP export/restore special cases

Author: prjemian

hklpy2/diffract.py

@@ -302,10 +302,15 @@ def print_axes(names):
 
         if full:
             print(f"diffractometer={self.name!r}")
-            print(f"{self.sample}")
             print(f"{self.operator.solver}")
-            # TODO: reflections
-            # TODO: constraints
+            print(f"{self.sample!r}")
+            print(f"U={self.operator.solver.U}")
+            print(f"UB={self.operator.solver.UB}")
+            for v in self.operator.sample.reflections.values():
+                print(f"{v}")
+            for v in self.operator.constraints.values():
+                print(f"constraint: {v}")
+
         print_axes(self.pseudo_axis_names)
         print(f"wavelength={self.wavelength.get()}")
         print_axes(self.real_axis_names)

hklpy2/operations/configure.py

@@ -47,7 +47,7 @@ def _asdict(self) -> dict:
         from ..__init__ import __version__
 
         dfrct = self.diffractometer  # local shortcut
-        config = {
+        config = {  # TODO: move to operator._asdict()
             "_header": {
                 "datetime": str(datetime.datetime.now()),
                 "energy_units": dfrct._wavelength.energy_units,
@@ -74,7 +74,8 @@ def export(self, file, comment=""):
             e4cv.operator.configuration.export("e4cv-config.yml", comment="example")
         """
         path = pathlib.Path(file)
-        config = self._asdict()
+        config = self._asdict()  # TODO: call operator._asdict() directly
+        # TODO: could pass additional header content as kwargs
         config["_header"]["file"] = str(file)
         config["_header"]["comment"] = str(comment)
         dump = yaml.dump(
@@ -162,7 +163,7 @@ def compare(incoming, existing, template):
                 "engine mismatch: incoming=%r existing=%r",
             )
         compare(
-            config.get("geometry"),
+            config.get("geometry"),  # TODO: geometry belongs in solver section
             self.diffractometer.operator.solver.geometry,
             "geometry mismatch: incoming=%r existing=%r",
         )

hklpy2/ops.py

@@ -89,7 +89,7 @@ def _asdict(self):
         """Describe the diffractometer as a dictionary."""
         config = {
             "name": self.diffractometer.name,
-            "geometry": self.geometry,
+            "geometry": self.geometry,  # TODO: geometry belongs in solver section
             "axes": {
                 "pseudo_axes": self.diffractometer.pseudo_axis_names,
                 "real_axes": self.diffractometer.real_axis_names,

hklpy2/tests/fourc-configuration.yml

@@ -0,0 +1,131 @@
+#hklpy2 configuration file
+
+_header:
+  datetime: '2024-09-26 17:15:41.875799'
+  energy_units: keV
+  energy: 11.363646219141787
+  hklpy2_version: 0.0.25.dev88+g6e0f270.d20240926
+  python_class: Fourc
+  source_type: X-ray
+  wavelength_units: angstrom
+  wavelength: 1.09106
+  file: fourc-configuration.yml
+  comment: 'E4CV with Fourc axes names and vibranium orientation'
+name: fourc
+geometry: E4CV
+axes:
+  pseudo_axes:
+  - h
+  - k
+  - l
+  real_axes:
+  - theta
+  - chi
+  - phi
+  - ttheta
+  axes_xref:
+    h: h
+    k: k
+    l: l
+    theta: omega
+    chi: chi
+    phi: phi
+    ttheta: tth
+  extra_axes: {}
+sample_name: vibranium
+samples:
+  vibranium:
+    name: vibranium
+    lattice:
+      a: 6.283185307179586
+      b: 6.283185307179586
+      c: 6.283185307179586
+      alpha: 90.0
+      beta: 90.0
+      gamma: 90.0
+    reflections:
+      r1:
+        name: r1
+        geometry: E4CV
+        pseudos:
+          h: 2
+          k: 0
+          l: 0
+        reals:
+          theta: 10
+          chi: 0
+          phi: 0
+          ttheta: 20
+        wavelength: 1.09106
+        digits: 4
+      r2:
+        name: r2
+        geometry: E4CV
+        pseudos:
+          h: 0
+          k: 2
+          l: 0
+        reals:
+          theta: 10
+          chi: 90
+          phi: 0
+          ttheta: 20
+        wavelength: 1.09106
+        digits: 4
+    reflections_order:
+    - r1
+    - r2
+    U:
+    - - -0.0
+      - -0.0
+      - -1.0
+    - - 0.0
+      - 1.0
+      - -0.0
+    - - 1.0
+      - -0.0
+      - -0.0
+    UB:
+    - - -0.0
+      - -0.0
+      - -1.0
+    - - 0.0
+      - 1.0
+      - -0.0
+    - - 1.0
+      - -0.0
+      - -0.0
+    digits: 3
+constraints:
+  theta:
+    label: theta
+    low_limit: -180.0
+    high_limit: 180.0
+    class: LimitsConstraint
+  chi:
+    label: chi
+    low_limit: -180.0
+    high_limit: 180.0
+    class: LimitsConstraint
+  phi:
+    label: phi
+    low_limit: -180.0
+    high_limit: 180.0
+    class: LimitsConstraint
+  ttheta:
+    label: ttheta
+    low_limit: -180.0
+    high_limit: 180.0
+    class: LimitsConstraint
+solver:
+  name: hkl_soleil
+  version: 5.0.0.3512
+  mode: bissector
+  description: HklSolver(name='hkl_soleil', version='5.0.0.3512', geometry='E4CV',
+    engine_name='hkl', mode='bissector')
+  real_axes:
+  - omega
+  - chi
+  - phi
+  - tth
+  engine: hkl

hklpy2/tests/test_diffract.py

@@ -302,12 +302,19 @@ def test_diffractometer_wh(capsys):
     e4cv.wh(full=True)
     captured = capsys.readouterr()
     lines = captured.out.splitlines()
-    assert len(lines) == 6, f"{captured.out=}"
+    assert len(lines) == 12, f"{captured.out=}"
     assert lines[0].startswith("diffractometer=")
-    assert lines[1].startswith("Sample(name=")
-    assert lines[2].startswith("HklSolver(name")
-    assert lines[3].startswith("h=")
-    assert lines[4].startswith("wavelength=")
-    assert lines[5].startswith("omega=")
+    assert lines[1].startswith("HklSolver(name")
+    assert lines[2].startswith("Sample(name=")
+    assert lines[3].startswith("U=")
+    assert lines[4].startswith("UB=")
+    # assert lines[].startswith("Reflection(")
+    assert lines[5].startswith("constraint: ")
+    assert lines[6].startswith("constraint: ")
+    assert lines[7].startswith("constraint: ")
+    assert lines[8].startswith("constraint: ")
+    assert lines[9].startswith("h=")
+    assert lines[10].startswith("wavelength=")
+    assert lines[11].startswith("omega=")
 
     # TODO: extra axis names