Diffractometer¶
Description¶
This module is based on the F.Picca’s HKL library (documentation).
The purpose of the library is to factorize single crystal diffraction angles computation for different kind of diffractometer geometries.
This module provides:
- Commands to interact with diffractometers
- Select between various geometries and engines
- Move in reciprocal space
- Perform scans on HKL values
- Axis freezing and constrains
- Spec-like end-user API
- Pseudoaxes (psi, eulerians, q, …)
- UB matrix computation:
- busing & Levy with 2 reflections
- simplex computation with more than 2 reflections using the GSL library.
- Eulerians angles to pre-orientate your sample.
- Crystal lattice refinement
Configuration¶
plugin: generic # for backward compatibilty 'diffractometer' is also valid
diffractometers:
- name: d4ch
module: diffractometers.diff_fourc
class: DiffE4CH
geometry: E4CH
axes:
- name: $roby
tags: real omega
- name: $robu
tags: real chi
- name: $robz
tags: real phi
- name: $robz2
tags: real tth
- name: $mono
tags: real energy
- name: H
tags: hkl_h
- name: K
tags: hkl_k
- name: L
tags: hkl_l
- name: Q
tags: q_q
- name: zaxis
module: diffractometers.diff_zaxis
class: DiffZAXIS
geometry: ZAXIS
axes:
- name: $roby
tags: real mu
- name: $robu
tags: real omega
- name: $robz
tags: real delta
- name: $robz2
tags: real gamma
- name: Hz
tags: hkl_h
- name: Kz
tags: hkl_k
- name: Lz
tags: hkl_l
# - name: Qz # uncomment to add this extra pseudo axis
# tags: q2_q
# - name: Az
# tags: q2_alpha
Usage¶
Use from bliss.common.hkl import * in order to import all spec-like commands.
TEST_SESSION [1]: z=config.get('zaxis')
TEST_SESSION [2]: z
Out [2]: GEOMETRY : ZAXIS
ENERGY : 25.39998811784638 KeV
PHYSICAL AXIS :
- mu [roby ] = 0.1000 Degree limits= (0.0,180.0)
- omega [robu ] = 58.8578 Degree limits= (-180.0,180.0)
- delta [robz ] = 11.6504 Degree limits= (-180.0,180.0)
- gamma [robz2 ] = 13.0749 Degree limits= (-180.0,180.0)
MODES :
--engine-- - --mode-- { --parameters-- }
HKL [RW] * zaxis
HKL [RW] reflectivity
Q2 [RW] * q2
QPER_QPAR [RW] * qper_qpar {'x': 0.0, 'y': 1.0, 'z': 0.0}
TTH2 [RW] * tth2
INCIDENCE [RO] * incidence {'x': 0.0, 'y': 1.0, 'z': 0.0}
EMERGENCE [RO] * emergence {'x': 0.0, 'y': 1.0, 'z': 0.0}
PSEUDO AXIS :
--engine-- - --name-- [-motor- ]
HKL - h [Hz ] = 1.0000
HKL - k [Kz ] = 1.0000
HKL - l [Lz ] = 6.0000
Q2 - q [ ] = 3.9208
Q2 - alpha [ ] = 40.7994
QPER_QPAR - qper [ ] = 2.9344
QPER_QPAR - qpar [ ] = 2.6003
TTH2 - tth [ ] = 17.5202
TTH2 - alpha [ ] = 40.7994
INCIDENCE - incidence [ ] = 0.1000
INCIDENCE - azimuth [ ] = 0.0000
EMERGENCE - emergence [ ] = 13.0749
EMERGENCE - azimuth [ ] = 0.0000
TEST_SESSION [3]: z.lattice
Out [3]: (4.765, 4.765, 12.994, 90.0, 90.0, 119.99999999999999)
TEST_SESSION [4]: z.energy
Out [4]: 25.39998811784638
TEST_SESSION [5]: z.wavelength
Out [5]: 0.488127
TEST_SESSION [13]: z.or0 = (1.0, 1.0, 3.0, 0.1, 53.2179, 11.7265, 6.5295)
TEST_SESSION [13]: z.or1 = (2.0, -1.0, 3.0, 0.1, -6.761, 11.7369, 6.5328)
TEST_SESSION [21]: z.reflist
Out [21]: ((1.0, 1.0, 3.0, 0.1, 53.2179, 11.7265, 6.5295), (2.0, -1.0, 3.0, 0.1, -6.761, 11.7369, 6.5328))
TEST_SESSION [22]: z.hkl
Out [22]: (0.9999975768216317, 0.9999962805126815, 6.000014154279113)
TEST_SESSION [23]: z.pos
Out [23]: (0.1, 58.85779999999999, 11.6504, 13.0749)
TEST_SESSION [28]: z.move_hkl(1,1,3)
Moving Hz from 1 to 1
Moving Kz from 1 to 1
Moving Lz from 6. to 3
Moving robu from 58.8578 to 53.206
Moving robz from 11.6504 to 11.7084
Moving robz2 from 13.0749 to 6.5193
roby robu robz robz2
0.1000 53.2060 11.7084 6.5193
TEST_SESSION [29]: z.pos
Out [29]: (0.1, 53.206, 11.7084, 6.5193)
TEST_SESSION [24]: z.freeze(0.1)
Freeze roby [mu] to 0.1000
TEST_SESSION [25]: z.check_hklscan((1,1,3), (1,1,6), 10)
H K L roby robu robz robz2
1.0000 1.0000 3.0000 0.1000 53.2060 11.7084 6.5193
1.0000 1.0000 3.3333 0.1000 53.6470 11.7050 7.2419
1.0000 1.0000 3.6667 0.1000 54.1340 11.7016 7.9656
1.0000 1.0000 4.0000 0.1000 54.6671 11.6977 8.6907
1.0000 1.0000 4.3333 0.1000 55.2466 11.6932 9.4171
1.0000 1.0000 4.6667 0.1000 55.8731 11.6879 10.1451
1.0000 1.0000 5.0000 0.1000 56.5470 11.6812 10.8747
1.0000 1.0000 5.3333 0.1000 57.2686 11.6731 11.6061
1.0000 1.0000 5.6667 0.1000 58.0387 11.6629 12.3395
1.0000 1.0000 6.0000 0.1000 58.8578 11.6504 13.0749
TEST_SESSION [26]: from bliss.common.hkl import *
TEST_SESSION [27]: hklscan((1,1,3), (1,1,6), 10, 0.1, diode)
Thu Mar 25 15:04:37 2021: Scan(number=104, name=hklscan, path=/tmp/scans/test_session/data.h5)
Took 0:00:04.764423[s]
Out [27]: Scan(number=104, name=hklscan, path=/tmp/scans/test_session/data.h5)