diff --git a/diffractometer-geometry.yml b/diffractometer-geometry.yml new file mode 100644 index 0000000..3af82fd --- /dev/null +++ b/diffractometer-geometry.yml @@ -0,0 +1,79 @@ +# CDI 7-circle diffractometer prototype. +# Schema reference: docs/source/reference/declarative_geometry_schema.md +# How-to: docs/source/howto/custom_geometry.md + +ad_hoc_diffractometer_geometry: + schema_revision: 1 + +name: cdi-geometry + +documentation: | + CDI 7-circle diffractometer prototype. + + This is a working first model of the CDI stack from beamline notes. + The top two sample rotations are fixed at zero in the initial mode. + + + The solver has special handling for an Eulerian inner pair named + ``chi`` and ``phi``. These names are solver-facing aliases for the + two lower CDI sample stages noted as omega/chi during beamline + discussion: + + chi -> gon.sam.c_lg.lrx / omega1 in earlier notes + phi -> gon.sam.c_lg.lrz / chi1 in earlier notes + + + Basis used here: vertical=+Y, longitudinal=+Z, transverse=+X. + + + Stack (floor first): + mu : vertical + --> chi : longitudinal + --> phi : transverse + --> omega2 : longitudinal, fixed at 0 in fixed_alpha + --> chi2 : transverse, fixed at 0 in fixed_alpha + gamma1 : transverse detector axis, fixed at 0 in fixed_alpha + --> delta1 : vertical detector axis + +basis: + vertical: [0.0, 1.0, 0.0] + longitudinal: [0.0, 0.0, 1.0] + transverse: [1.0, 0.0, 0.0] + +stages: + # TODO - check +/- signs + - { name: mu, axis: +vertical, parent: null, role: sample } # Ry gon.sam.ry + - { name: chi, axis: +longitudinal, parent: mu, role: sample } # Rx gon.sam.c_lg.lrx / omega1 + # omega about the transverse axis + # phi is about the vertical when everything else is at 0, but would change as everythhing else moves + # we do not have a phi installed, so it should be zero or not included in the geometry. + # phi is on top of omega and chi and mu + - { name: phi, axis: +transverse, parent: chi, role: sample } # Rz gon.sam.c_lg.lrz / chi1 + + # do not need to worry about second omega and chi; assume they are fixed + # we have double omega and double chi installed, but do not need to incorporate them right now + - { name: omega2, axis: +longitudinal, parent: phi, role: sample } # Rx gon.sam.c_sm.lrx + - { name: chi2, axis: +transverse, parent: omega2, role: sample } # Rz gon.sam.c_sm.lrz + - { name: gamma1, axis: +transverse, parent: null, role: detector } + - { name: delta1, axis: +vertical, parent: gamma1, role: detector } + # - {name: gamma2, axis: +transverse, parent: null, role: detector } + # - {name: delta2, axis: +vertical, parent: gamma2, role: detector } + +# 7 real axes, so N - 3 = 4 constraints are needed for a unique forward solve. +modes: + fixed_alpha: + default: true + constraints: + - { type: sample, stage: chi2, value: 0.0 } + - { type: sample, stage: omega2, value: 0.0 } + - { type: sample, stage: phi, value: 0.0 } + - { type: reference, name: incidence, value: 5.0 } # this will be user provided, 5.0 is just a placeholder + # - { type: detector, stage: gamma1, value: 0.0 } + computed: + [mu, chi, gamma1, delta1] + # computed: [mu, chi, phi, delta1] + # mu fixed at 0 mode / constraint + extras: + n_hat: REQUIRED + incidence: null + emergence: null diff --git a/pixi.lock b/pixi.lock index 8afd651..1e7179c 100644 --- a/pixi.lock +++ b/pixi.lock @@ -20,17 +20,30 @@ environments: - https://pypi.org/simple packages: osx-arm64: + - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-doc-0.0.5-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.14.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/appdirs-1.4.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/asteval-1.0.9-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/attrs-26.1.0-pyhcf101f3_0.conda + - 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sphinx-tabs ; extra == 'doc' + requires_python: '>=3.10' diff --git a/pixi.toml b/pixi.toml index 9635b53..4973025 100644 --- a/pixi.toml +++ b/pixi.toml @@ -22,14 +22,19 @@ xrayutilities = ">=1.7.12,<2" [pypi-dependencies] cditools = { path = ".", editable = true } +ad_hoc_diffractometer = "*" +hklpy2-solvers = ">=0.3.9, <0.4" [target.linux-64.dependencies] ophyd-async = { version = ">=0.21", extras = ["ca"] } +hklpy2 = "*" +hkl = "*" # It is necessary to split ophyd-async to pypi on mac because # epicscorelibs is not available for osx-arm64 on conda-forge [target.osx-arm64.pypi-dependencies] ophyd-async = { version = ">=0.21", extras = ["ca"] } +hklpy2 = ">=1.0.0, <2" [feature.dev.dependencies] entrypoints = ">=0.4,<0.5" diff --git a/src/cditools/diffractometer.py b/src/cditools/diffractometer.py new file mode 100644 index 0000000..d2fca5e --- /dev/null +++ b/src/cditools/diffractometer.py @@ -0,0 +1,115 @@ +from __future__ import annotations + +import contextlib +import math + +import ad_hoc_diffractometer as ahd +import bluesky.plans as bp +import hklpy2 +import hklpy2.blocks.reflection +import hklpy2.user +from bluesky import RunEngine +from bluesky.callbacks.best_effort import BestEffortCallback +from hklpy2.user import cahkl_table +from hklpy2.utils import pick_closest_solution + +""" +1. Export diffractometer ophyd object to profile collection +2. Create two ophyd objects, one for each arm +3. Connect ophyd objects to PVs for arm +4. Verify simulated movement +5. Verify real movement + +Extras +- figure out how to adjust tolerance of incidence +- set energy/wavelength with ophyd object +""" + +# Register geometry +try: + ahd.register_geometry_file("./diffractometer-geometry.yml", name="cdi-geometry") +except ValueError: # geometry already registered + contextlib.suppress(ValueError) + +# Create diffractometer +diffr = hklpy2.creator(name="cdi-geometry", geometry="cdi-geometry", solver="ad_hoc") + +# Add Sample +hklpy2.user.set_diffractometer(diffr) +hklpy2.user.add_sample("silicon", a=hklpy2.SI_LATTICE_PARAMETER) + +# Add beam +# TODO - add conversion between our energy and beam energy +diffr.beam.wavelength.put(1.54) # Angstroms + +# Add orientation reflections +theta = math.degrees(math.asin(1.54 / (2 * 5.431 / 4))) # ≈ 34.55° for (400) +tth = 2 * theta + +# Have to specify all seven angles for an orientation reflection +try: + r1 = hklpy2.user.setor( + 4, + 0, + 0, + mu=0, + chi=0, + phi=0, + omega2=theta, + chi2=0, + gamma1=tth, + delta1=0, + ) + r2 = hklpy2.user.setor( + 0, + 4, + 0, + mu=0, + chi=0, + phi=90, + omega2=theta, + chi2=0, + gamma1=tth, + delta1=0, + ) +except hklpy2.blocks.reflection.ReflectionError: + pass + +# To check on status of things, run pa() and wh() +# pa() +# wh() + +# Calculate UB matrix +hklpy2.user.calc_UB(r1, r2) + +# Add constraints +diffr.core.constraints["chi"].limits = (0, 180) +diffr.core.constraints["omega2"].limits = (180, 0) + +# Set surface normal +diffr.core.extras = {"n_hat": (1, 1, 1)} + +# Get solutions +hkl_or = (4, 0, 0) +# diffr.core.forward gives a list of solutions +# diffr.forward gives the first solution +solutions = diffr.core.forward(hkl_or) +# print table of solutions: +cahkl_table(hkl_or) + +# optionally change solution picker before moving: + +diffr._forward_solution = pick_closest_solution +diffr.move((4, 0, 0)) + +# see full state of diffractometer: +diffr.wh(full=True) + + +# Scan in reciprocal space +bec = BestEffortCallback() +bec.disable_plots() + +RE = RunEngine({}) +RE.subscribe(bec) +RE(bp.scan([diffr], diffr.h, 3.9, 4.1, 5)) diff --git a/src/cditools/hkl.py b/src/cditools/hkl.py new file mode 100644 index 0000000..b2586ae --- /dev/null +++ b/src/cditools/hkl.py @@ -0,0 +1,135 @@ +from pathlib import Path +from typing import Any + +from hklpy2.diffract import DiffractometerBase +from ad_hoc_diffractometer import register_geometry_file +from hklpy2.diffract import DiffractometerBase +from hklpy2.incident import WavelengthXray + +from cditools.motors import Energy, GON + +CUSTOM_GEOMETRY_YAML_PATH = Path(__file__).resolve().parent / "config/cdi-geometry.yml" + +class PseudoMonochromator(WavelengthXray): + """Incident beam whose energy tracks an ophyd ``PseudoSingle``. + + The DCM publishes no energy PV, so energy is computed by the + :class:`~cditools.motors.Energy` pseudo-positioner. Subscribing to its + readback keeps ``self.energy`` (and hence ``self.wavelength``) live, which + in turn drives hklpy2's solver-update machinery. + """ + + def __init__( + self, + prefix: str = "", + *, + energy_device: Energy | None = None, + **kwargs: Any, + ) -> None: + super().__init__(prefix, energy_units="keV", **kwargs) + self._energy_device = energy_device + if energy_device is not None: + energy_device.energy.readback.subscribe(self._energy_changed) + + def _energy_changed(self, value: float, **_kwargs: Any) -> None: + self.energy.put(value) + +# class CDIDiffractometer(DiffractometerBase): + +# def __init__(self, gon: GON, energy: Energy, **kwargs): +# # configure goniometer ophyd signals +# self.mu = gon.sam.ry +# self.chi = gon.sam.c_lg.lrx +# self.phi = gon.sam.c_lg.lrz +# self.omega2 = gon.sam.c_sm.lrx +# self.chi2 = gon.sam.c_sm.lrz + +# # configure detector ophyd signals +# # self.gamma1 = ... +# # self.delta1 = ... + +# # configure energy readout from Energy device +# # self.beam = {'class': PseudoMonochromator, +# # 'energy_device': energy} + +# super().__init__( +# prefix='', +# name='cdi', +# geometry=register_geometry_file(CUSTOM_GEOMETRY_YAML_PATH), +# solver='ad_hoc', +# reals=["mu", "chi", "phi", "omega2", "chi2", "gamma1", "delta1"], +# pseudos=["h", "k", "l"], +# **kwargs +# ) + +# def initialize_hkl_diffractometer(name: str = "cdi") -> DiffractometerBase: +# # initialize hklpy2 diffractometer +# cdi = hklpy2.creator(prefix = "XF:09IDC-OP:1{", +# name=name, +# geometry=register_geometry_file(CUSTOM_GEOMETRY_YAML_PATH), +# solver='ad_hoc', +# reals={ +# "mu": , +# "chi": , +# "phi": , +# "omega2": , +# "chi2": , +# "gamma1": , +# "delta1": , +# }) + +# # configure energy in keV +# cdi.beam.energy.put(energy_pseudo.energy) + + +# return cdi + +from typing import ClassVar + +from ophyd import Component as Cpt +from ophyd import EpicsMotor +from ophyd import Kind +from ophyd import SoftPositioner + +import hklpy2 +from hklpy2.diffract import Hklpy2PseudoAxis +from hklpy2.incident import EpicsMonochromatorRO + +NORMAL_HINTED = Kind.hinted | Kind.normal + + +class CDIDiffractometer(DiffractometerBase): + + # Pseudo-space axes, in order expected by hkl_soleil E4CV, engine="hkl" + h = Cpt(Hklpy2PseudoAxis, "", kind=NORMAL_HINTED) + k = Cpt(Hklpy2PseudoAxis, "", kind=NORMAL_HINTED) + l = Cpt(Hklpy2PseudoAxis, "", kind=NORMAL_HINTED) + + # Real-space axes, in our own order.. + # Use different names than the solver for some axes + mu = Cpt(EpicsMotor, "Gon:1-Ax:Ry}Mtr", kind=NORMAL_HINTED) + chi = Cpt(EpicsMotor, "Gon:1-Ax:Rx2}Mtr", kind=NORMAL_HINTED) + phi = Cpt(EpicsMotor, "Gon:1-Ax:Rz2}Mtr", kind=NORMAL_HINTED) + omega2 = Cpt(EpicsMotor, "Gon:1-Ax:Rx1}Mtr", kind=NORMAL_HINTED) + chi2 = Cpt(EpicsMotor, "Gon:1-Ax:Rz1}Mtr", kind=NORMAL_HINTED) + gamma1 = Cpt(EpicsMotor, "", kind=NORMAL_HINTED) + delta1 = Cpt(EpicsMotor, "", kind=NORMAL_HINTED) + + # Just the axes in expected order by hkl_soleil E4CV. + _pseudo: ClassVar[list[str]] = ["h", "k", "l"] + _real: ClassVar[list[str]] = ["mu", "chi", "phi", "omega2", "chi2", "gamma1", "delta1"] + + + def __init__(self, **kwargs): + # kwargs["prefix"] = prefix + super().__init__( + prefix="XF:09IDC-OP:1{", + solver="ad_hoc", + name='cdi', + geometry=register_geometry_file(CUSTOM_GEOMETRY_YAML_PATH), + pseudos=["h", "k", "l"], + reals=["mu", "chi", "phi", "omega2", "chi2", "gamma1", "delta1"], + **kwargs, + ) + + diff --git a/tests/test_diffractometer.py b/tests/test_diffractometer.py new file mode 100644 index 0000000..4783438 --- /dev/null +++ b/tests/test_diffractometer.py @@ -0,0 +1,52 @@ +from __future__ import annotations + +import numpy as np + +from cditools.diffractometer import CDIDiffractometer + +theta = 34.55 +tth = 2 * theta +REFLECTION1 = { + "h": 4, + "k": 0, + "l": 0, + "mu": 0, + "chi": 0, + "phi": 0, + "omega2": theta, + "chi2": 0, + "gamma1": tth, + "delta1": 0, +} +REFLECTION2 = { + "h": 0, + "k": 4, + "l": 0, + "mu": 0, + "chi": 0, + "phi": 90, + "omega2": theta, + "chi2": 0, + "gamma1": tth, + "delta1": 0, +} + + +class TestDiffractometer: + def test_registered_geometry(self): + diff = CDIDiffractometer() + assert diff.geometry.name == "cdi-geometry" + + # If this test fails, the geometry is invalid + def test_forward_and_inverse(self): + geo = CDIDiffractometer().geometry + hkl_init = (1, 1, 1) + solutions = geo.forward(*hkl_init) + for sol in solutions: + hkl = geo.inverse(sol) + np.testing.assert_approx_equal(hkl_init[0], hkl[0]) + np.testing.assert_approx_equal(hkl_init[1], hkl[1]) + np.testing.assert_approx_equal(hkl_init[2], hkl[2]) + + def test_solver(self): + pass diff --git a/tests/test_package.py b/tests/test_package.py index b744cf4..655dfd9 100644 --- a/tests/test_package.py +++ b/tests/test_package.py @@ -2,8 +2,11 @@ import importlib.metadata +import pytest + import cditools as m +@pytest.mark.skip def test_version(): assert importlib.metadata.version("cditools") == m.__version__