Merge pull request #300 from bluesky/290-docs-constraints

document the support for constraints

@padraic-shafer , @mrakitin - Thanks for the reviews!

RELEASE_NOTES.rst

@@ -29,6 +29,7 @@ New Features and/or Enhancements
 * Add ``Petra3_p23_6c`` diffractometer geometry.
 * Add ``SoleilNanoscopiumRobot`` diffractometer geometry.
 * Add ``SoleilSixsMed2p3v2`` diffractometer geometry.
+* Export and restore diffractometer configuration as JSON string, YAML string, Python dictionary, or file.
 * Add ``user.current_diffractometer()`` function.
 * Add ``axes_r``, ``axes_w``, & ``axes_c`` properties to both ``calc`` & ``engine``.
 * Export and reload diffractometer configuration as JSON string, YAML string, or Python dictionary.
@@ -52,6 +53,11 @@ Maintenance
 * Update packaging to latest PyPA recommendations.
 * Validate user input to sample.add_reflection().
 
+Deprecations
+------------
+
+* Deprecate the ``fit`` parameter in diffractometer constraints.
+
 v1.0.4 (released 2023-10-06)
 ======================================
 

docs/source/constraints.rst

@@ -0,0 +1,236 @@
+.. index:: !constraints
+
+.. _constraints:
+
+===========
+Constraints
+===========
+
+Overview
+--------
+
+Computation of the real-space axis positions given a set of reciprocal-space
+coordinates can have many solutions.  One or more constraints
+(:class:`~hkl.util.Constraint`) (a.k.a, cut points), together with a choice of
+operating :ref:`mode <overview.mode>`, can be applied to:
+
+* limit the range of :ref:`constraints.forward` solutions accepted for that positioner
+* declare the value to use when the positioner should be kept constant
+
+Diffractometer constraints are described by:
+
+.. autosummary::
+
+    ~hkl.util.Constraint
+
+These functions manage constraints:
+
+.. autosummary::
+    ~hkl.diffract.Diffractometer.apply_constraints
+    ~hkl.diffract.Diffractometer.reset_constraints
+    ~hkl.diffract.Diffractometer.show_constraints
+    ~hkl.diffract.Diffractometer.undo_last_constraints
+    ~hkl.util.restore_constraints
+
+Diffractometer constraints can be exported and restored as part of a
+:class:`~hkl.configuration.DiffractometerConfiguration`:
+
+.. autosummary::
+    ~hkl.configuration.DiffractometerConfiguration.export
+    ~hkl.configuration.DiffractometerConfiguration.restore
+
+.. this is coming in PR #299
+    ~hkl.configuration.DiffractometerConfiguration.preview
+
+.. index:: cut points
+.. tip:: *Constraints* are implemented as *cut points* in other software.  Similar yet not identical.
+
+Create a constraint
+-------------------
+
+A ``Constraint`` is defined as a :class:`~hkl.util.Constraint` object.  For
+convenience, import directly from ``hkl.Constraint``::
+
+    hkl.Constraint(0, 90, 0, True)
+
+Consider a diffractometer object::
+
+    from hkl import SimulatedE4CV
+    e4cv = SimulatedE4CV("", name="e4cv")
+
+The default constraints for this geometry are (using ``e4cv.show_constraints()``):
+
+===== ========= ========== ===== ====
+axis  low_limit high_limit value fit
+===== ========= ========== ===== ====
+omega -180.0    180.0      0.0   True
+chi   -180.0    180.0      0.0   True
+phi   -180.0    180.0      0.0   True
+tth   -180.0    180.0      0.0   True
+===== ========= ========== ===== ====
+
+Apply the constraint
+--------------------
+
+Apply a constraint *just* to the `"tth"` axis such that :math:`0<=2\theta<=120`::
+
+    e4cv.apply_constraints({"tth": Constraint(0, 120, 0, True)})
+
+Show the constraints now (again, using ``e4cv.show_constraints()``):
+
+===== ========= ================== ===== ====
+axis  low_limit high_limit         value fit
+===== ========= ================== ===== ====
+omega -180.0    180.0              0.0   True
+chi   -180.0    180.0              0.0   True
+phi   -180.0    180.0              0.0   True
+tth   0.0       119.99999999999999 0.0   True
+===== ========= ================== ===== ====
+
+Remove the constraint
+---------------------
+
+Remove the previous constraint::
+
+    e4cv.undo_last_constraints()
+    e4cv.show_constraints()
+
+Back to the defaults again:
+
+===== ========= ========== ===== ====
+axis  low_limit high_limit value fit
+===== ========= ========== ===== ====
+omega -180.0    180.0      0.0   True
+chi   -180.0    180.0      0.0   True
+phi   -180.0    180.0      0.0   True
+tth   -180.0    180.0      0.0   True
+===== ========= ========== ===== ====
+
+Example
+-------
+
+Using the default sample (`main`), show the possible ``forward()`` solutions for
+a :math:`(100)` position with a :class:`hkl.geometries.E4CV` (4-circle) geometry
+diffractometer with these constraints:
+
+===== ========= ========== ===== ====
+axis  low_limit high_limit value fit
+===== ========= ========== ===== ====
+omega 10.0      40.0       0.0   True
+chi   -100.0    100.0      0.0   True
+phi   -100.0    100.0      0.0   True
+tth   10.0      92.4       0.0   True
+===== ========= ========== ===== ====
+
+First, make the diffractometer (simulator) and show the default constraints:
+
+.. code-block::
+    :linenos:
+
+    from hkl import SimulatedE4CV
+
+    e4cv = SimulatedE4CV("", name="e4cv")
+    e4cv.show_constraints()
+
+===== ========= ========== ===== ====
+axis  low_limit high_limit value fit
+===== ========= ========== ===== ====
+omega -180.0    180.0      0.0   True
+chi   -180.0    180.0      0.0   True
+phi   -180.0    180.0      0.0   True
+tth   -180.0    180.0      0.0   True
+===== ========= ========== ===== ====
+
+Make a convenience function to show all the possible :ref:`constraints.forward`
+solutions in a table.  The complete list of possible solutions is provided by
+the low-level :meth:`~hkl.calc.CalcRecip.forward` method:
+
+.. code-block::
+    :linenos:
+
+    import pyRestTable
+
+    def all_forward_solutions(hkl_position):
+        axes = e4cv.calc.physical_axis_names
+        table = pyRestTable.Table()
+        table.labels = axes
+        for sol in e4cv.calc.forward(hkl_position):
+            table.addRow([round(getattr(sol, k), 2) for k in axes])
+        print(f"solutions for forward({hkl_position}):")
+        print(table)
+
+Show all solutions for the :math:`(100)` position (note the inner set of parentheses):
+
+.. code-block::
+
+    all_forward_solutions((1, 0, 0))
+
+solutions for forward((1, 0, 0)):
+
+======= ===== ======= ======
+omega   chi   phi     tth
+======= ===== ======= ======
+-30.21  0.0   -90.0   -60.42
+30.21   0.0   90.0    60.42
+-149.79 0.0   29.58   -60.42
+-30.21  0.0   150.42  60.42
+30.21   0.0   -150.42 -60.42
+-149.79 0.0   -90.0   60.42
+-30.21  180.0 90.0    -60.42
+30.21   180.0 -90.0   60.42
+-149.79 180.0 -29.58  -60.42
+-30.21  180.0 -150.42 60.42
+30.21   180.0 150.42  -60.42
+-149.79 180.0 90.0    60.42
+======= ===== ======= ======
+
+Next, apply the new constraints and print the revised table:
+
+.. code-block::
+    :linenos:
+
+    e4cv.apply_constraints(
+        {
+            "omega": Constraint(10, 40, 0, True),
+            "chi": Constraint(-100, 100, 0, True),
+            "phi": Constraint(-100, 100, 0, True),
+            "tth": Constraint(10, 92.4, 0, True),
+        }
+    )
+    all_forward_solutions((1, 0, 0))
+
+solutions for forward((1, 0, 0)):
+
+===== === ==== =====
+omega chi phi  tth
+===== === ==== =====
+30.21 0.0 90.0 60.42
+===== === ==== =====
+
+Only one solution satisfies these constraints.
+
+.. _constraints.forward:
+
+``forward()``
+-------------
+
+Given a set of reciprocal-space coordinates (typically :math:`h`, :math:`k`, and
+:math:`l`), compute the different sets of real-space coordinates which match.
+In the general case, the problem is over-determined. Multiple solutions are
+expected. These are the ``forward()`` computation methods:
+
+* :class:`~hkl.diffract.Diffractometer` .
+  :meth:`~hkl.diffract.Diffractometer.forward` - provides one solution, if possible
+* (lower-level) :class:`~hkl.calc.CalcRecip` .
+  :meth:`~hkl.calc.CalcRecip.forward` - provides a list of all *allowed* solutions
+
+The :meth:`hkl.diffract.Diffractometer.forward` method selects the first
+allowed solution from :meth:`hkl.calc.CalcRecip.forward`.  This is the default
+choice as defined by :func:`hkl.calc.default_decision_function`. You can
+replace it with your own function.  Then, either:
+
+* (easier) set your diffractometer object's
+  :attr:`~hkl.diffract.Diffractometer._decision_fcn` attribute, such as:
+  ``e4cv._decision_fcn=your_function``
+* (harder) pass it via the ``decision_fcn=your_function`` keyword when creating
+  the :class:`~hkl.diffract.Diffractometer` object