LaB6 - powder neutron CW - SyCos/SySin shifts¶

Verifies the LaB6 baseline with only the SyCos/SySin sample-displacement and transparency peak-position corrections enabled. cryspy 0.12.0 implements both (offset_SyCos/offset_SySin), so the pattern agrees with FullProf.

Refinement: none.

In [2]:

Copied!





import easydiffraction as edi
from easydiffraction import ExperimentFactory
from easydiffraction import StructureFactory
from easydiffraction.analysis import verification as verify
import easydiffraction as edi
from easydiffraction import ExperimentFactory
from easydiffraction import StructureFactory
from easydiffraction.analysis import verification as verify

Build the project¶

In [3]:

Copied!

project = edi.Project()
project = edi.Project()

Define the structure¶

In [4]:

Copied!





structure = StructureFactory.from_scratch(name='lab6')
structure.space_group.name_h_m = 'P m -3 m'  # FullProf Space group symbol
structure.cell.length_a = 4.156885  # FullProf a
structure.atom_sites.create(
    id='La',  # FullProf Atom
    type_symbol='La',  # FullProf Typ
    fract_x=0.0,  # FullProf X
    fract_y=0.0,  # FullProf Y
    fract_z=0.0,  # FullProf Z
    adp_type='Biso',  # FullProf Biso
    adp_iso=0.25812,  # FullProf Biso
)
structure.atom_sites.create(
    id='B',  # FullProf Atom
    type_symbol='B',  # FullProf Typ
    fract_x=0.19972,  # FullProf X
    fract_y=0.5,  # FullProf Y
    fract_z=0.5,  # FullProf Z
    adp_type='Biso',  # FullProf Biso
    adp_iso=0.11925,  # FullProf Biso
)

project.structures.add(structure)
structure = StructureFactory.from_scratch(name='lab6')
structure.space_group.name_h_m = 'P m -3 m'  # FullProf Space group symbol
structure.cell.length_a = 4.156885  # FullProf a
structure.atom_sites.create(
    id='La',  # FullProf Atom
    type_symbol='La',  # FullProf Typ
    fract_x=0.0,  # FullProf X
    fract_y=0.0,  # FullProf Y
    fract_z=0.0,  # FullProf Z
    adp_type='Biso',  # FullProf Biso
    adp_iso=0.25812,  # FullProf Biso
)
structure.atom_sites.create(
    id='B',  # FullProf Atom
    type_symbol='B',  # FullProf Typ
    fract_x=0.19972,  # FullProf X
    fract_y=0.5,  # FullProf Y
    fract_z=0.5,  # FullProf Z
    adp_type='Biso',  # FullProf Biso
    adp_iso=0.11925,  # FullProf Biso
)

project.structures.add(structure)

Load the FullProf reference¶

In [5]:

Copied!





FULLPROF_PROJECT_DIR = 'pd-neut-cwl_lab6'
FULLPROF_PRF_FILE = 'ECH0030684_LaB6_1p622A_sycos_sysin.prf'
FULLPROF_SUM_FILE = 'ECH0030684_LaB6_1p622A_sycos_sysin.sum'
FULLPROF_BAC_FILE = 'ECH0030684_LaB6_1p622A_sycos_sysin.bac'
FULLPROF_LABEL = verify.fullprof_label(FULLPROF_PROJECT_DIR, FULLPROF_SUM_FILE)

FULLPROF_ZERO = -0.45778  # FullProf Zero
FULLPROF_SCALE = 42.98374  # FullProf Scale
FULLPROF_WAVELENGTH = 1.623899  # FullProf Lambda
FULLPROF_U = 0.143431  # FullProf U
FULLPROF_V = -0.523140  # FullProf V
FULLPROF_W = 0.590412  # FullProf W
FULLPROF_X = 0.0  # FullProf X
FULLPROF_Y = 0.054515  # FullProf Y
FULLPROF_WDT = 12.0  # FullProf Wdt
FULLPROF_SYCOS = 0.01153  # FullProf SyCos
FULLPROF_SYSIN = 0.24334  # FullProf SySin

x, calc_fullprof = verify.load_fullprof_calc_profile(
    FULLPROF_PROJECT_DIR,
    FULLPROF_PRF_FILE,
    FULLPROF_BAC_FILE,
    FULLPROF_ZERO,
)
FULLPROF_PROJECT_DIR = 'pd-neut-cwl_lab6'
FULLPROF_PRF_FILE = 'ECH0030684_LaB6_1p622A_sycos_sysin.prf'
FULLPROF_SUM_FILE = 'ECH0030684_LaB6_1p622A_sycos_sysin.sum'
FULLPROF_BAC_FILE = 'ECH0030684_LaB6_1p622A_sycos_sysin.bac'
FULLPROF_LABEL = verify.fullprof_label(FULLPROF_PROJECT_DIR, FULLPROF_SUM_FILE)

FULLPROF_ZERO = -0.45778  # FullProf Zero
FULLPROF_SCALE = 42.98374  # FullProf Scale
FULLPROF_WAVELENGTH = 1.623899  # FullProf Lambda
FULLPROF_U = 0.143431  # FullProf U
FULLPROF_V = -0.523140  # FullProf V
FULLPROF_W = 0.590412  # FullProf W
FULLPROF_X = 0.0  # FullProf X
FULLPROF_Y = 0.054515  # FullProf Y
FULLPROF_WDT = 12.0  # FullProf Wdt
FULLPROF_SYCOS = 0.01153  # FullProf SyCos
FULLPROF_SYSIN = 0.24334  # FullProf SySin

x, calc_fullprof = verify.load_fullprof_calc_profile(
    FULLPROF_PROJECT_DIR,
    FULLPROF_PRF_FILE,
    FULLPROF_BAC_FILE,
    FULLPROF_ZERO,
)

Create the experiment¶

In [6]:

Copied!





experiment = ExperimentFactory.from_scratch(
    name='lab6',
    sample_form='powder',
    beam_mode='constant wavelength',
    radiation_probe='neutron',
    scattering_type='bragg',
)
verify.set_reference_as_measured(experiment, x, calc_fullprof)

experiment.linked_structures.create(structure_id='lab6', scale=FULLPROF_SCALE)

experiment.instrument.setup_wavelength = FULLPROF_WAVELENGTH
experiment.instrument.calib_twotheta_offset = FULLPROF_ZERO
experiment.instrument.calib_sample_displacement = FULLPROF_SYCOS
experiment.instrument.calib_sample_transparency = FULLPROF_SYSIN

experiment.peak.broad_gauss_u = FULLPROF_U
experiment.peak.broad_gauss_v = FULLPROF_V
experiment.peak.broad_gauss_w = FULLPROF_W
experiment.peak.broad_lorentz_x = FULLPROF_X
experiment.peak.broad_lorentz_y = FULLPROF_Y

experiment.peak.cutoff_fwhm = FULLPROF_WDT

project.experiments.add(experiment)
experiment = ExperimentFactory.from_scratch(
    name='lab6',
    sample_form='powder',
    beam_mode='constant wavelength',
    radiation_probe='neutron',
    scattering_type='bragg',
)
verify.set_reference_as_measured(experiment, x, calc_fullprof)

experiment.linked_structures.create(structure_id='lab6', scale=FULLPROF_SCALE)

experiment.instrument.setup_wavelength = FULLPROF_WAVELENGTH
experiment.instrument.calib_twotheta_offset = FULLPROF_ZERO
experiment.instrument.calib_sample_displacement = FULLPROF_SYCOS
experiment.instrument.calib_sample_transparency = FULLPROF_SYSIN

experiment.peak.broad_gauss_u = FULLPROF_U
experiment.peak.broad_gauss_v = FULLPROF_V
experiment.peak.broad_gauss_w = FULLPROF_W
experiment.peak.broad_lorentz_x = FULLPROF_X
experiment.peak.broad_lorentz_y = FULLPROF_Y

experiment.peak.cutoff_fwhm = FULLPROF_WDT

project.experiments.add(experiment)

edi-cryspy VS FullProf¶

In [7]:

Copied!





experiment.calculator.type = 'cryspy'

project.analysis.calculate()
calc_ed_cryspy = experiment.data.intensity_calc
LABEL_ED_CRYSPY = verify.engine_label('cryspy')

project.display.pattern_comparison(
    'lab6',
    reference=calc_fullprof,
    candidate=calc_ed_cryspy,
    reference_label=FULLPROF_LABEL,
    candidate_label=LABEL_ED_CRYSPY,
)
experiment.calculator.type = 'cryspy'

project.analysis.calculate()
calc_ed_cryspy = experiment.data.intensity_calc
LABEL_ED_CRYSPY = verify.engine_label('cryspy')

project.display.pattern_comparison(
    'lab6',
    reference=calc_fullprof,
    candidate=calc_ed_cryspy,
    reference_label=FULLPROF_LABEL,
    candidate_label=LABEL_ED_CRYSPY,
)

Calculator for experiment 'lab6' already set to

cryspy

Loading plot…

Agreement check¶

In [8]:

Copied!





verify.assert_patterns_agree(
    [
        (f'{LABEL_ED_CRYSPY} vs {FULLPROF_LABEL}', calc_fullprof, calc_ed_cryspy),
    ],
)
verify.assert_patterns_agree(
    [
        (f'{LABEL_ED_CRYSPY} vs {FULLPROF_LABEL}', calc_fullprof, calc_ed_cryspy),
    ],
)

	Comparison	Metric	Expected	Actual	OK
1	edi 0.19.0 (cryspy 0.12.1) vs FullProf 8.40	Profile diff (%)	< 2.5	0.98	✅
2		Max deviation (%)	< 6	0.59	✅
3		Area ratio	0.99 to 1.01	0.9956	✅
4		Shape correlation	> 0.999	1.0000	✅

Out[8]:

True