diff --git a/.github/workflows/ci-testing.yaml b/.github/workflows/ci-testing.yaml index 7fbfe05e..30943c52 100644 --- a/.github/workflows/ci-testing.yaml +++ b/.github/workflows/ci-testing.yaml @@ -47,6 +47,19 @@ jobs: shell: bash run: python -m pip install --upgrade pip + - name: Setup conda + uses: s-weigand/setup-conda@v1 + if: runner.os == 'Windows' + with: + update-conda: true + python-version: ${{ matrix.python-version }} + conda-channels: conda-forge + + - name: Install libcblas for pdffit on Windows + shell: bash + if: runner.os == 'Windows' + run: conda install -y -c conda-forge libcblas + - name: Install Python dependencies shell: bash run: python -m pip install -r requirements.txt diff --git a/README.md b/README.md index c0da806d..6fa16243 100644 --- a/README.md +++ b/README.md @@ -33,8 +33,22 @@ Development playground for the new EasyDiffraction API. python -c "from pycrysfml import cfml_py_utilities" ``` +- Install CBLAS library, required for using the Pair Distribution Function feature. + This step is required only on Windows. + ```bash + # Install from the conda-forge channel + conda install libcblas -c conda-forge + + # Try to import the module + python -c "import diffpy.pdffit2" + ``` + ## Testing +- Unit tests: + ```bash + PYTHONPATH=$(pwd)/src python -m pytest tests/unit_tests/ --color=yes -n auto + ``` - Functional tests: ```bash PYTHONPATH=$(pwd)/src python -m pytest tests/functional_tests/ --color=yes -n auto diff --git a/examples/data/NOM_9999_Si_640g_PAC_50_ff_ftfrgr.gr b/examples/data/NOM_9999_Si_640g_PAC_50_ff_ftfrgr.gr new file mode 100644 index 00000000..fecbbeb4 --- /dev/null +++ b/examples/data/NOM_9999_Si_640g_PAC_50_ff_ftfrgr.gr @@ -0,0 +1,15710 @@ +# 15707 +# file: PDF/NOM_9999_Si_640g_PAC_50_ff_ftfrgr.gr +# created: Wed Mar 26 11:23:49 2025 +# + 0.0100000 -0.036333305 + 0.0200000 -0.069882303 + 0.0300000 -0.098173464 + 0.0400000 -0.11931893 + 0.0500000 -0.13222386 + 0.0600000 -0.13670253 + 0.0700000 -0.13349013 + 0.0800000 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120071 $ +#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000041.cif $ +#------------------------------------------------------------------------------ +# +# This file is available in the Crystallography Open Database (COD), +# http://www.crystallography.net/ +# +# All data on this site have been placed in the public domain by the +# contributors. +# +data_1000041 + +_chemical_name_systematic 'Sodium chloride' +_chemical_formula_structural 'Na Cl' +_chemical_formula_sum 'Cl Na' + +_publ_section_title +; +Accuracy of an automatic diffractometer. measurement of the sodium +chloride structure factors +; +loop_ +_publ_author_name + 'Abrahams, S C' + 'Bernstein, J L' +_journal_name_full 'Acta Crystallographica (1,1948-23,1967)' +_journal_coden_ASTM ACCRA9 +_journal_volume 18 +_journal_year 1965 +_journal_page_first 926 +_journal_page_last 932 + +_cell_length_a 5.62 +_cell_length_b 5.62 +_cell_length_c 5.62 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 177.5 +_cell_formula_units_Z 4 + +_symmetry_space_group_name_H-M 'F m -3 m' +_symmetry_Int_Tables_number 225 +_symmetry_cell_setting cubic + +loop_ +_symmetry_equiv_pos_as_xyz + 'x,y,z' + 'y,z,x' + 'z,x,y' + 'x,z,y' + 'y,x,z' + 'z,y,x' + 'x,-y,-z' + 'y,-z,-x' + 'z,-x,-y' + 'x,-z,-y' + 'y,-x,-z' + 'z,-y,-x' + '-x,y,-z' + '-y,z,-x' + '-z,x,-y' + '-x,z,-y' + '-y,x,-z' + '-z,y,-x' + '-x,-y,z' + '-y,-z,x' + '-z,-x,y' + '-x,-z,y' + '-y,-x,z' + '-z,-y,x' + '-x,-y,-z' + '-y,-z,-x' + '-z,-x,-y' + '-x,-z,-y' + '-y,-x,-z' + '-z,-y,-x' + '-x,y,z' + '-y,z,x' + '-z,x,y' + '-x,z,y' + '-y,x,z' + '-z,y,x' + 'x,-y,z' + 'y,-z,x' + 'z,-x,y' + 'x,-z,y' + 'y,-x,z' + 'z,-y,x' + 'x,y,-z' + 'y,z,-x' + 'z,x,-y' + 'x,z,-y' + 'y,x,-z' + 'z,y,-x' + 'x,1/2+y,1/2+z' + '1/2+x,y,1/2+z' + '1/2+x,1/2+y,z' + 'y,1/2+z,1/2+x' + '1/2+y,z,1/2+x' + '1/2+y,1/2+z,x' + 'z,1/2+x,1/2+y' + '1/2+z,x,1/2+y' + '1/2+z,1/2+x,y' + 'x,1/2+z,1/2+y' + '1/2+x,z,1/2+y' + '1/2+x,1/2+z,y' + 'y,1/2+x,1/2+z' + '1/2+y,x,1/2+z' + '1/2+y,1/2+x,z' + 'z,1/2+y,1/2+x' + '1/2+z,y,1/2+x' + '1/2+z,1/2+y,x' + 'x,1/2-y,1/2-z' + '1/2+x,-y,1/2-z' + '1/2+x,1/2-y,-z' + 'y,1/2-z,1/2-x' + '1/2+y,-z,1/2-x' + '1/2+y,1/2-z,-x' + 'z,1/2-x,1/2-y' + '1/2+z,-x,1/2-y' + '1/2+z,1/2-x,-y' + 'x,1/2-z,1/2-y' + '1/2+x,-z,1/2-y' + '1/2+x,1/2-z,-y' + 'y,1/2-x,1/2-z' + '1/2+y,-x,1/2-z' + '1/2+y,1/2-x,-z' + 'z,1/2-y,1/2-x' + '1/2+z,-y,1/2-x' + '1/2+z,1/2-y,-x' + '-x,1/2+y,1/2-z' + '1/2-x,y,1/2-z' + '1/2-x,1/2+y,-z' + '-y,1/2+z,1/2-x' + '1/2-y,z,1/2-x' + '1/2-y,1/2+z,-x' + '-z,1/2+x,1/2-y' + '1/2-z,x,1/2-y' + '1/2-z,1/2+x,-y' + '-x,1/2+z,1/2-y' + '1/2-x,z,1/2-y' + '1/2-x,1/2+z,-y' + '-y,1/2+x,1/2-z' + '1/2-y,x,1/2-z' + '1/2-y,1/2+x,-z' + '-z,1/2+y,1/2-x' + '1/2-z,y,1/2-x' + '1/2-z,1/2+y,-x' + '-x,1/2-y,1/2+z' + '1/2-x,-y,1/2+z' + '1/2-x,1/2-y,z' + '-y,1/2-z,1/2+x' + '1/2-y,-z,1/2+x' + '1/2-y,1/2-z,x' + '-z,1/2-x,1/2+y' + '1/2-z,-x,1/2+y' + '1/2-z,1/2-x,y' + '-x,1/2-z,1/2+y' + '1/2-x,-z,1/2+y' + '1/2-x,1/2-z,y' + '-y,1/2-x,1/2+z' + '1/2-y,-x,1/2+z' + '1/2-y,1/2-x,z' + '-z,1/2-y,1/2+x' + '1/2-z,-y,1/2+x' + '1/2-z,1/2-y,x' + '-x,1/2-y,1/2-z' + '1/2-x,-y,1/2-z' + '1/2-x,1/2-y,-z' + '-y,1/2-z,1/2-x' + '1/2-y,-z,1/2-x' + '1/2-y,1/2-z,-x' + '-z,1/2-x,1/2-y' + '1/2-z,-x,1/2-y' + '1/2-z,1/2-x,-y' + '-x,1/2-z,1/2-y' + '1/2-x,-z,1/2-y' + '1/2-x,1/2-z,-y' + '-y,1/2-x,1/2-z' + '1/2-y,-x,1/2-z' + '1/2-y,1/2-x,-z' + '-z,1/2-y,1/2-x' + '1/2-z,-y,1/2-x' + '1/2-z,1/2-y,-x' + '-x,1/2+y,1/2+z' + '1/2-x,y,1/2+z' + '1/2-x,1/2+y,z' + '-y,1/2+z,1/2+x' + '1/2-y,z,1/2+x' + '1/2-y,1/2+z,x' + '-z,1/2+x,1/2+y' + '1/2-z,x,1/2+y' + '1/2-z,1/2+x,y' + '-x,1/2+z,1/2+y' + '1/2-x,z,1/2+y' + '1/2-x,1/2+z,y' + '-y,1/2+x,1/2+z' + '1/2-y,x,1/2+z' + '1/2-y,1/2+x,z' + '-z,1/2+y,1/2+x' + '1/2-z,y,1/2+x' + '1/2-z,1/2+y,x' + 'x,1/2-y,1/2+z' + '1/2+x,-y,1/2+z' + '1/2+x,1/2-y,z' + 'y,1/2-z,1/2+x' + '1/2+y,-z,1/2+x' + '1/2+y,1/2-z,x' + 'z,1/2-x,1/2+y' + '1/2+z,-x,1/2+y' + '1/2+z,1/2-x,y' + 'x,1/2-z,1/2+y' + '1/2+x,-z,1/2+y' + '1/2+x,1/2-z,y' + 'y,1/2-x,1/2+z' + '1/2+y,-x,1/2+z' + '1/2+y,1/2-x,z' + 'z,1/2-y,1/2+x' + '1/2+z,-y,1/2+x' + '1/2+z,1/2-y,x' + 'x,1/2+y,1/2-z' + '1/2+x,y,1/2-z' + '1/2+x,1/2+y,-z' + 'y,1/2+z,1/2-x' + '1/2+y,z,1/2-x' + '1/2+y,1/2+z,-x' + 'z,1/2+x,1/2-y' + '1/2+z,x,1/2-y' + '1/2+z,1/2+x,-y' + 'x,1/2+z,1/2-y' + '1/2+x,z,1/2-y' + '1/2+x,1/2+z,-y' + 'y,1/2+x,1/2-z' + '1/2+y,x,1/2-z' + '1/2+y,1/2+x,-z' + 'z,1/2+y,1/2-x' + '1/2+z,y,1/2-x' + '1/2+z,1/2+y,-x' + +loop_ +_atom_type_symbol +_atom_type_oxidation_number + Na1+ 1.000 + Cl1- -1.000 + +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_symmetry_multiplicity +_atom_site_Wyckoff_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_occupancy +_atom_site_attached_hydrogens +_atom_site_calc_flag + Na1 Na1+ 4 a 0. 0. 0. 1. 0 d + Cl1 Cl1- 4 b 0.5 0.5 0.5 1. 0 d + +_refine_ls_R_factor_all 0.022 + + + +_cod_database_code 1000041 +_journal_paper_doi 10.1107/S0365110X65002244 diff --git a/examples/data/NaCl.gr b/examples/data/NaCl.gr new file mode 100644 index 00000000..b7defc50 --- /dev/null +++ b/examples/data/NaCl.gr @@ -0,0 +1,5028 @@ +[DEFAULT] + +version = pdfgetx3-1.1.post2 + +# input and output specifications +dataformat = twotheta +inputfile = NaCl_ramp01_10f_200ms_0973.chi +backgroundfile = +outputtype = gr + +# PDF calculation setup +mode = xray +wavelength = 0.21281 +composition = NaCl +bgscale = 1 +rpoly = 0.7 +qmaxinst = 23 +qmin = 0.01 +qmax = 21 +rmin = 0.01 +rmax = 50 +rstep = 0.01 + +# End of config -------------------------------------------------------------- + +#### start data +#S 1 +#L r($\AA$) G($\AA^{-2}$) +0.01 0.00100824 +0.02 0.00203904 +0.03 0.00310876 +0.04 0.00422502 +0.05 0.00538342 +0.06 0.00656523 +0.07 0.00773621 +0.08 0.00884672 +0.09 0.00983321 +0.1 0.0106211 +0.11 0.0111288 +0.12 0.0112731 +0.13 0.0109596 +0.14 0.0101118 +0.15 0.00870142 +0.16 0.00670869 +0.17 0.00414586 +0.18 0.00106172 +0.19 -0.00245506 +0.2 -0.00627441 +0.21 -0.0102253 +0.22 -0.0140984 +0.23 -0.0176509 +0.24 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background=npdf_03001 +# smooth=2 smoothParam=32 32 0 backKillThresh=-1.0 +# in beam: radius=0.45325 height=4.5 +# temp=300 runTitle=Run 3315: Ni commercial, RT_stick +# +# ##### Vanadium runCorrection=T +# run=npdf_03000 background=npdf_03001 +# smooth=2 smoothParam=32 32 0 vanKillThresh=-1.0 vBackKillThresh=-1.0 +# in beam: radius=0.47625 height=4.5 +# +# ##### Container runCorrection=T +# run=npdf_03002 background=npdf_03001 +# smooth=2 smoothParam=32 32 0 cBackKillThresh=-1.0 +# wallThick=0.023 atomDensity=0.072110 +# atomic information: scattCS=5.100 absorpCS=5.080 +# +# ##### Sample Material numElements=1 NormLaue=0.00000 +# Element relAtomNum atomMass atomCoherCS atomIncoherCS atomAbsorpCS +# Ni 1.0000 58.693 13.3000 5.2000 4.49000 +# density=7.0 effDensity=2.8777 +# +# ##### Banks=4 deltaQ=0.01 matchRef=0 matchScal=T matchOffset=T +# bank angle blendQmin blendQmax (0.0 means no info) +# 1 46.6 0.87 21.63 +# 2 90.0 1.51 37.66 +# 3 119.0 1.84 45.96 +# 4 148.0 2.05 51.25 +# +# ##### Program Specific Information +# ## Ft calcError=1 (1 for true, 0 for false) +# numRpoints=10000 maxR=100.0 numDensity=0.0 intMaxR=1.5 +# ## Damp Qmin=0.87 Qmax=27.0 startDampQ=27.0 QAveMin=0.6 +# dampFuncType=0 modEqn=1.0000*S(Q) +0.0000 +0.0000*Q dampExtraToZero=0 +# ## Blend numBanks=4 banks=1,2,3,4 +# soqCorrFile= +# ## Soqd minProcOut=0 +# samPlazcek=1 vanPlazcek=1 smoothData=0 modifyData=1 +# ## Corps minProcOut=0 numBanksMiss=0 +# +# ##### prepgsas prepOutput=1 numBanksMiss=0 fileExt=gsa +# instParamFile=npdf_TL-displex_2018.iparm +# numBanksAdd=0 +# numBanksMult=0 +##### start data +#O0 rg_int sig_rg_int low_int sig_low_int rmax rhofit +#S 1 - PDF from PDFgetN +#P0 -68.04163 47.30471 0.14884 0.13136 1.50 0.1091 +#L r G(r) dr dG(r) + 0.010 1.144 + 0.020 2.258 + 0.030 3.312 + 0.040 4.279 + 0.050 5.135 + 0.060 5.862 + 0.070 6.445 + 0.080 6.875 + 0.090 7.150 + 0.100 7.272 + 0.110 7.249 + 0.120 7.093 + 0.130 6.820 + 0.140 6.449 + 0.150 6.002 + 0.160 5.500 + 0.170 4.965 + 0.180 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runTitle=Run 3315: Ni commercial, RT_stick +# +# ##### Vanadium runCorrection=T +# run=npdf_03000 background=npdf_03001 +# smooth=2 smoothParam=32 32 0 vanKillThresh=-1.0 vBackKillThresh=-1.0 +# in beam: radius=0.47625 height=4.5 +# +# ##### Container runCorrection=T +# run=npdf_03002 background=npdf_03001 +# smooth=2 smoothParam=32 32 0 cBackKillThresh=-1.0 +# wallThick=0.023 atomDensity=0.072110 +# atomic information: scattCS=5.100 absorpCS=5.080 +# +# ##### Sample Material numElements=1 NormLaue=0.00000 +# Element relAtomNum atomMass atomCoherCS atomIncoherCS atomAbsorpCS +# Ni 1.0000 58.693 13.3000 5.2000 4.49000 +# density=7.0 effDensity=2.8777 +# +# ##### Banks=4 deltaQ=0.01 matchRef=0 matchScal=T matchOffset=T +# bank angle blendQmin blendQmax (0.0 means no info) +# 1 46.6 0.87 21.63 +# 2 90.0 1.51 37.66 +# 3 119.0 1.84 45.96 +# 4 148.0 2.05 51.25 +# +# ##### Program Specific Information +# ## Ft calcError=1 (1 for true, 0 for false) +# numRpoints=10000 maxR=100.0 numDensity=0.0 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99.120 0.125 + 99.130 -0.023 + 99.140 -0.179 + 99.150 -0.340 + 99.160 -0.507 + 99.170 -0.677 + 99.180 -0.849 + 99.190 -1.022 + 99.200 -1.192 + 99.210 -1.360 + 99.220 -1.522 + 99.230 -1.677 + 99.240 -1.824 + 99.250 -1.961 + 99.260 -2.088 + 99.270 -2.204 + 99.280 -2.309 + 99.290 -2.404 + 99.300 -2.489 + 99.310 -2.564 + 99.320 -2.630 + 99.330 -2.689 + 99.340 -2.741 + 99.350 -2.786 + 99.360 -2.827 + 99.370 -2.862 + 99.380 -2.894 + 99.390 -2.921 + 99.400 -2.945 + 99.410 -2.965 + 99.420 -2.981 + 99.430 -2.992 + 99.440 -2.999 + 99.450 -3.001 + 99.460 -2.997 + 99.470 -2.989 + 99.480 -2.975 + 99.490 -2.956 + 99.500 -2.931 + 99.510 -2.902 + 99.520 -2.868 + 99.530 -2.830 + 99.540 -2.789 + 99.550 -2.744 + 99.560 -2.697 + 99.570 -2.646 + 99.580 -2.594 + 99.590 -2.539 + 99.600 -2.482 + 99.610 -2.422 + 99.620 -2.359 + 99.630 -2.292 + 99.640 -2.220 + 99.650 -2.144 + 99.660 -2.062 + 99.670 -1.974 + 99.680 -1.880 + 99.690 -1.780 + 99.700 -1.673 + 99.710 -1.561 + 99.720 -1.443 + 99.730 -1.320 + 99.740 -1.194 + 99.750 -1.066 + 99.760 -0.936 + 99.770 -0.806 + 99.780 -0.677 + 99.790 -0.549 + 99.800 -0.425 + 99.810 -0.304 + 99.820 -0.185 + 99.830 -0.071 + 99.840 0.041 + 99.850 0.151 + 99.860 0.259 + 99.870 0.367 + 99.880 0.476 + 99.890 0.588 + 99.900 0.703 + 99.910 0.823 + 99.920 0.949 + 99.930 1.081 + 99.940 1.219 + 99.950 1.363 + 99.960 1.513 + 99.970 1.668 + 99.980 1.826 + 99.990 1.986 +100.000 2.146 diff --git a/examples/joint-fit_advanced-usage.py b/examples/joint-fit_advanced-usage.py index 757ee421..4112dcda 100644 --- a/examples/joint-fit_advanced-usage.py +++ b/examples/joint-fit_advanced-usage.py @@ -1,11 +1,11 @@ -''' +""" Joint Refinement Example (Advanced Usage) This example demonstrates a more flexible and advanced usage of the EasyDiffraction library by explicitly creating and configuring some objects. It is more suitable for users comfortable with Python programming and those interested in custom workflows. -''' +""" from easydiffraction import ( Project, diff --git a/examples/joint-fit_basic-usage.py b/examples/joint-fit_basic-usage.py index 80fbe376..83657d8e 100644 --- a/examples/joint-fit_basic-usage.py +++ b/examples/joint-fit_basic-usage.py @@ -1,4 +1,4 @@ -''' +""" Joint Fit Example (Basic Usage) This example demonstrates the use of the EasyDiffraction API with a simplified, @@ -11,7 +11,7 @@ Only a single import is required (`import easydiffraction as ed`) and all operations are performed through high-level project components such as `project.sample_models`, `project.experiments`, and `project.analysis`. -''' +""" import easydiffraction as ed @@ -123,8 +123,8 @@ project.experiments.show_names() # Show measured data -project.experiments['npd'].show_meas_chart(x_min=62, x_max=66) -project.experiments['xrd'].show_meas_chart(x_min=26, x_max=28) +project.plot_meas(expt_name='npd', x_min=62, x_max=66) +project.plot_meas(expt_name='xrd', x_min=26, x_max=28) # Modify experimental parameters for the neutron diffraction experiment project.experiments['npd'].instrument.setup_wavelength = 1.91 @@ -174,12 +174,12 @@ project.analysis.current_calculator = 'crysfml' print(ed.section('Show calculated data')) -project.analysis.show_calc_chart(expt_name='npd', x_min=62, x_max=66) -project.analysis.show_calc_chart(expt_name='xrd', x_min=26, x_max=28) +project.plot_calc(expt_name='npd', x_min=62, x_max=66) +project.plot_calc(expt_name='xrd', x_min=26, x_max=28) print(ed.section('Show calculated vs measured data')) -project.analysis.show_meas_vs_calc_chart(expt_name='npd', x_min=62, x_max=66) -project.analysis.show_meas_vs_calc_chart(expt_name='xrd', x_min=26, x_max=28) +project.plot_meas_vs_calc(expt_name='npd', x_min=62, x_max=66) +project.plot_meas_vs_calc(expt_name='xrd', x_min=26, x_max=28) # The following background represents the baseline noise in the diffraction data. @@ -214,8 +214,8 @@ project.experiments['xrd'].show_as_cif() print(ed.section('Show data chart including a background')) -project.analysis.show_meas_vs_calc_chart(expt_name='npd', x_min=62, x_max=66) -project.analysis.show_meas_vs_calc_chart(expt_name='xrd', x_min=26, x_max=28) +project.plot_meas_vs_calc(expt_name='npd', x_min=62, x_max=66) +project.plot_meas_vs_calc(expt_name='xrd', x_min=26, x_max=28) # 1. All parameters include both # * Descriptors (not subject to fitting), such as space group names, etc. @@ -261,8 +261,8 @@ project.analysis.fit() print(ed.section('Show data charts after fitting')) -project.analysis.show_meas_vs_calc_chart(expt_name='npd', x_min=62, x_max=66) -project.analysis.show_meas_vs_calc_chart(expt_name='xrd', x_min=26, x_max=28) +project.plot_meas_vs_calc(expt_name='npd', x_min=62, x_max=66) +project.plot_meas_vs_calc(expt_name='xrd', x_min=26, x_max=28) print(ed.section('Change minimizer')) project.analysis.show_available_minimizers() @@ -272,8 +272,8 @@ project.analysis.fit() print(ed.section('Show data charts after 2nd fitting')) -project.analysis.show_meas_vs_calc_chart(expt_name='npd', x_min=62, x_max=66, show_residual=True) -project.analysis.show_meas_vs_calc_chart(expt_name='xrd', x_min=26, x_max=28, show_residual=True) +project.plot_meas_vs_calc(expt_name='npd', x_min=62, x_max=66, show_residual=True) +project.plot_meas_vs_calc(expt_name='xrd', x_min=26, x_max=28, show_residual=True) print(ed.section('Change calculator')) project.analysis.show_supported_calculators() @@ -283,8 +283,8 @@ project.analysis.fit() print(ed.section('Show data charts after 3rd fitting')) -project.analysis.show_meas_vs_calc_chart(expt_name='npd', x_min=62, x_max=66, show_residual=True) -project.analysis.show_meas_vs_calc_chart(expt_name='xrd', x_min=26, x_max=28, show_residual=True) +project.plot_meas_vs_calc(expt_name='npd', x_min=62, x_max=66, show_residual=True) +project.plot_meas_vs_calc(expt_name='xrd', x_min=26, x_max=28, show_residual=True) print(ed.section('Change fit mode')) project.analysis.show_available_fit_modes() @@ -300,8 +300,8 @@ project.analysis.fit() print(ed.section('Show data charts after 4th fitting')) -project.analysis.show_meas_vs_calc_chart(expt_name='npd', x_min=62, x_max=66, show_residual=True) -project.analysis.show_meas_vs_calc_chart(expt_name='xrd', x_min=26, x_max=28, show_residual=True) +project.plot_meas_vs_calc(expt_name='npd', x_min=62, x_max=66, show_residual=True) +project.plot_meas_vs_calc(expt_name='xrd', x_min=26, x_max=28, show_residual=True) # Show analysis as CIF project.analysis.show_as_cif() diff --git a/examples/single-fit_basic-usage.py b/examples/single-fit_basic-usage.py index be8ef632..d04a0ac0 100644 --- a/examples/single-fit_basic-usage.py +++ b/examples/single-fit_basic-usage.py @@ -1,4 +1,4 @@ -''' +""" Single Fit Example (Basic Usage) This example demonstrates the use of the EasyDiffraction API with a simplified, @@ -11,7 +11,7 @@ Only a single import is required (`import easydiffraction as ed`) and all operations are performed through high-level project components such as `project.sample_models`, `project.experiments`, and `project.analysis`. -''' +""" import easydiffraction as ed @@ -127,7 +127,7 @@ project.experiments.show_names() print(ed.section('Show measured data')) -project.experiments['hrpt'].show_meas_chart(x_min=65, x_max=68) +project.plot_meas(expt_name='hrpt', x_min=65, x_max=68) print(ed.section('Modify experimental parameters')) @@ -179,10 +179,10 @@ #project.analysis.current_calculator = 'crysfml' print(ed.section('Show calculated data')) -project.analysis.show_calc_chart(expt_name='hrpt', x_min=65, x_max=68) +project.plot_calc(expt_name='hrpt', x_min=65, x_max=68) print(ed.section('Show calculated vs measured data')) -project.analysis.show_meas_vs_calc_chart(expt_name='hrpt', x_min=65, x_max=68) +project.plot_meas_vs_calc(expt_name='hrpt', x_min=65, x_max=68) # 1. All parameters include both # * Descriptors (not subject to fitting), such as space group names, etc. @@ -233,7 +233,7 @@ project.analysis.fit() print(ed.section('Show data charts after 1st fitting')) -project.analysis.show_meas_vs_calc_chart(expt_name='hrpt', x_min=65, x_max=68) +project.plot_meas_vs_calc(expt_name='hrpt', x_min=65, x_max=68) # ------------ 2nd fitting ------------ @@ -250,7 +250,7 @@ project.analysis.fit() print(ed.section('Show data charts after 2nd fitting')) -project.analysis.show_meas_vs_calc_chart(expt_name='hrpt', x_min=65, x_max=68, show_residual=True) +project.plot_meas_vs_calc(expt_name='hrpt', x_min=65, x_max=68, show_residual=True) # ------------ 3rd fitting ------------ @@ -267,7 +267,7 @@ project.analysis.fit() print(ed.section('Show data charts after 3rd fitting')) -project.analysis.show_meas_vs_calc_chart(expt_name='hrpt', x_min=65, x_max=68, show_residual=True) +project.plot_meas_vs_calc(expt_name='hrpt', x_min=65, x_max=68, show_residual=True) # ------------ 4th fitting ------------ @@ -301,7 +301,7 @@ project.analysis.fit() print(ed.section('Show data charts after 4th fitting')) -project.analysis.show_meas_vs_calc_chart(expt_name='hrpt', x_min=65, x_max=68, show_residual=True) +project.plot_meas_vs_calc(expt_name='hrpt', x_min=65, x_max=68, show_residual=True) # ------------ 5th fitting ------------ @@ -333,7 +333,7 @@ project.analysis.fit() print(ed.section('Show data charts after 5th fitting')) -project.analysis.show_meas_vs_calc_chart(expt_name='hrpt', x_min=65, x_max=68, show_residual=True) +project.plot_meas_vs_calc(expt_name='hrpt', x_min=65, x_max=68, show_residual=True) # Show analysis as CIF project.analysis.show_as_cif() diff --git a/examples/single-pdf-fit_NaCl.py b/examples/single-pdf-fit_NaCl.py new file mode 100644 index 00000000..f64ed8d4 --- /dev/null +++ b/examples/single-pdf-fit_NaCl.py @@ -0,0 +1,135 @@ +import easydiffraction as ed + +print(ed.chapter('Step 1: Create a Project')) + +# Create a new project +project = ed.Project(name='PDF_refinement') + +# Define project info +project.info.title = 'PDF refinement of Ni from total neutron diffraction' +project.info.description = '''This project demonstrates simple refinement of +neutron diffraction data, measured using constant wavelength instruments. +The objective is to fit the pair-distribution function of NaCl.''' + +# Show project metadata +project.info.show_as_cif() + +print(ed.chapter('Step 2: Add Sample Model')) + +project.sample_models.add(name='nacl') + +print(ed.section('Modify sample model parameters')) + +project.sample_models['nacl'].space_group.name_h_m = 'F m -3 m' +project.sample_models['nacl'].space_group.it_coordinate_system_code = '1' + +project.sample_models['nacl'].cell.length_a = 5.62 + +project.sample_models['nacl'].atom_sites.add(label='Na', + type_symbol='Na', + fract_x=0, + fract_y=0, + fract_z=0, + wyckoff_letter='a', + b_iso=1.0) +project.sample_models['nacl'].atom_sites.add(label='Cl', + type_symbol='Cl', + fract_x=0.5, + fract_y=0.5, + fract_z=0.5, + wyckoff_letter='b', + b_iso=1.0) + +print(ed.section('Show sample model as CIF')) +project.sample_models['nacl'].show_as_cif() + +print(ed.chapter('Step 3: Add Experiments (Instrument models and measured data)')) + +# Load measured data and create a new experiment +# https://github.com/diffpy/add2019-diffpy-cmi/blob/master/05-Fit-NaCl-BVS-restraint.ipynb +project.experiments.add(name='xray_pdf', + sample_form='powder', + beam_mode='constant wavelength', + radiation_probe='xray', + scattering_type='total', + data_path='examples/data/NaCl.gr') + +print(ed.section('Setup data plotter')) +project.plotter.show_config() +project.plotter.show_supported_engines() +#project.plotter.x_min = 3.5 +#project.plotter.x_max = 4.5 +project.plotter.engine = 'plotly' +project.plotter.x_min = 2.0 +project.plotter.x_max = 30.0 + +print(ed.section('Show measured data')) +project.plot_meas(expt_name='xray_pdf') + +print(ed.section('Modify experimental parameters')) + +# Peak profile parameters +project.experiments['xray_pdf'].show_supported_peak_profile_types() +project.experiments['xray_pdf'].show_current_peak_profile_type() +project.experiments['xray_pdf'].peak_profile_type = 'gaussian-damped-sinc' +project.experiments['xray_pdf'].peak.damp_q = 0.03 +project.experiments['xray_pdf'].peak.broad_q = 0 +project.experiments['xray_pdf'].peak.cutoff_q = 21 +project.experiments['xray_pdf'].peak.sharp_delta_1 = 0 +project.experiments['xray_pdf'].peak.sharp_delta_2 = 5 +project.experiments['xray_pdf'].peak.damp_particle_diameter = 0 + +# Link sample model (defined in the previous step) to the experiment +project.experiments['xray_pdf'].linked_phases.add(id='nacl', scale=0.5) + +# Show experiment as CIF +project.experiments['xray_pdf'].show_as_cif() + +print(ed.chapter('Step 4: Analysis')) + +print(ed.section('Set calculator')) +project.analysis.show_supported_calculators() # Need to hide the ones not suitable for PDF +project.analysis.show_current_calculator() +project.analysis.current_calculator = 'pdffit' + +print(ed.section('Show calculated data')) +project.plot_calc(expt_name='xray_pdf') + +print(ed.section('Show calculated vs measured data')) +project.plot_meas_vs_calc(expt_name='xray_pdf') + +print(ed.section('Show all parameters')) +project.analysis.show_all_params() + +print(ed.section('Show all fittable parameters')) +project.analysis.show_fittable_params() + +print(ed.section('Show only free parameters')) +project.analysis.show_free_params() + +print(ed.section('Show how to access parameters in the code')) +project.analysis.how_to_access_parameters(show_description=False) + +print(ed.section('Select specific parameters for fitting')) +# Sample model parameters +project.sample_models['nacl'].cell.length_a.free = True +project.sample_models['nacl'].atom_sites['Na'].b_iso.free = True +project.sample_models['nacl'].atom_sites['Cl'].b_iso.free = True +# Experimental parameters +project.experiments['xray_pdf'].linked_phases['nacl'].scale.free = True +project.experiments['xray_pdf'].peak.damp_q.free = True +project.experiments['xray_pdf'].peak.sharp_delta_2.free = True +# Show free parameters after selection +project.analysis.show_free_params() + +print(ed.section('Start fitting')) +project.analysis.fit() + +print(ed.section('Show data charts after fitting')) +project.plot_meas_vs_calc(expt_name='xray_pdf') + +# Show analysis as CIF +project.analysis.show_as_cif() + +print(ed.chapter('Step 5: Summary')) +project.summary.show_report() diff --git a/examples/single-pdf-fit_Ni.py b/examples/single-pdf-fit_Ni.py new file mode 100644 index 00000000..bb96b3db --- /dev/null +++ b/examples/single-pdf-fit_Ni.py @@ -0,0 +1,43 @@ +import easydiffraction as ed + +project = ed.Project() + +project.plotter.engine = 'plotly' + +project.sample_models.add(name='ni') +project.sample_models['ni'].space_group.name_h_m = 'F m -3 m' +project.sample_models['ni'].space_group.it_coordinate_system_code = '1' +project.sample_models['ni'].cell.length_a = 3.52387 +project.sample_models['ni'].atom_sites.add(label='Ni', + type_symbol='Ni', + fract_x=0., + fract_y=0., + fract_z=0., + wyckoff_letter='a', + b_iso=0.5) + +# Taken from https://github.com/diffpy/cmi_exchange/blob/main/cmi_scripts/fitNiPDF/ni-q27r100-neutron.gr +project.experiments.add(name='pdf', + sample_form='powder', + beam_mode='constant wavelength', + radiation_probe='neutron', + scattering_type='total', + data_path = 'examples/data/ni-q27r100-neutron_from-2.gr') +project.experiments['pdf'].linked_phases.add(id='ni', scale=1.) +project.experiments['pdf'].peak.damp_q = 0 +project.experiments['pdf'].peak.broad_q = 0.03 +project.experiments['pdf'].peak.cutoff_q = 27.0 +project.experiments['pdf'].peak.sharp_delta_1 = 0.0 +project.experiments['pdf'].peak.sharp_delta_2 = 2.0 +project.experiments['pdf'].peak.damp_particle_diameter = 0 + +project.sample_models['ni'].cell.length_a.free = True +project.sample_models['ni'].atom_sites['Ni'].b_iso.free = True +project.experiments['pdf'].linked_phases['ni'].scale.free = True +project.experiments['pdf'].peak.broad_q.free = True +project.experiments['pdf'].peak.sharp_delta_2.free = True + +project.analysis.current_calculator = 'pdffit' +project.analysis.fit() + +project.plot_meas_vs_calc(expt_name='pdf', show_residual=True) diff --git a/examples/single-pdf-fit_Si.py b/examples/single-pdf-fit_Si.py new file mode 100644 index 00000000..b5683e77 --- /dev/null +++ b/examples/single-pdf-fit_Si.py @@ -0,0 +1,55 @@ +import easydiffraction as ed + +project = ed.Project() + +# Plotting engine +project.plotter.engine = 'plotly' +project.plotter.x_max = 40 +#project.plotter.x_min = 3.5 +#project.plotter.x_max = 4.85 + +# Set sample model +project.sample_models.add(name='si') +sample_model = project.sample_models['si'] +sample_model.space_group.name_h_m.value = 'F d -3 m' +sample_model.space_group.it_coordinate_system_code = '1' +sample_model.cell.length_a = 5.43146 +sample_model.atom_sites.add(label='Si', + type_symbol='Si', + fract_x=0, + fract_y=0, + fract_z=0, + wyckoff_letter='a', + b_iso=0.5) + +# Set experiment +project.experiments.add(name='nomad', + sample_form='powder', + beam_mode='time-of-flight', + radiation_probe='neutron', + scattering_type='total', + data_path = 'examples/data/NOM_9999_Si_640g_PAC_50_ff_ftfrgr_up-to-50.gr') +experiment = project.experiments['nomad'] +experiment.linked_phases.add(id='si', scale=1.) +experiment.peak.damp_q = 0.02 +experiment.peak.broad_q = 0.03 +experiment.peak.cutoff_q = 35.0 +experiment.peak.sharp_delta_1 = 0.0 +experiment.peak.sharp_delta_2 = 4.0 +experiment.peak.damp_particle_diameter = 0 + +# Select fitting parameters +project.sample_models['si'].cell.length_a.free = True +project.sample_models['si'].atom_sites['Si'].b_iso.free = True +experiment.linked_phases['si'].scale.free = True +experiment.peak.damp_q.free = True +experiment.peak.broad_q.free = True +experiment.peak.sharp_delta_1.free = True +experiment.peak.sharp_delta_2.free = True + +# Fit +project.analysis.current_calculator = 'pdffit' +project.analysis.fit() + +# Plot comparison of measured and calculated data +project.plot_meas_vs_calc(expt_name='nomad', show_residual=False) \ No newline at end of file diff --git a/examples/single-pdf-fit_SrFe2As2_246K.py b/examples/single-pdf-fit_SrFe2As2_246K.py new file mode 100644 index 00000000..d65ef586 --- /dev/null +++ b/examples/single-pdf-fit_SrFe2As2_246K.py @@ -0,0 +1,141 @@ +import easydiffraction as ed + +print(ed.chapter('Step 1: Create a Project')) + +# Create a new project +project = ed.Project(name='PDF_refinement') + +# Define project info +project.info.title = 'PDF refinement of SrFe2As2 from total neutron diffraction' +project.info.description = '''This project demonstrates simple refinement of +X-ray diffraction data, measured using constant wavelength instruments. +The objective is to fit the pair-distribution function of SrFe2As2.''' + +# Show project metadata +project.info.show_as_cif() + +print(ed.chapter('Step 2: Add Sample Model')) + +project.sample_models.add(name='sfa') + +project.sample_models['sfa'].space_group.name_h_m = 'I 4/m m m' + +project.sample_models['sfa'].cell.length_a = 3.93 +project.sample_models['sfa'].cell.length_c = 12.37 + +project.sample_models['sfa'].atom_sites.add(label='Sr', + type_symbol='Sr', + fract_x=0, + fract_y=0, + fract_z=0, + b_iso=1.0) +project.sample_models['sfa'].atom_sites.add(label='Fe', + type_symbol='Fe', + fract_x=0, + fract_y=0.5, + fract_z=0.25, + b_iso=1.0) +project.sample_models['sfa'].atom_sites.add(label='As', + type_symbol='As', + fract_x=0, + fract_y=0, + fract_z=0.361, + b_iso=1.0) + +print(ed.section('Show sample model as CIF')) +project.sample_models['sfa'].show_as_cif() + +print(ed.chapter('Step 3: Add Experiments (Instrument models and measured data)')) + +# Load measured data and create a new experiment +# https://gitlab.thebillingegroup.com/tutorials/uppsalaschool2019/-/blob/master/diffpy_tutorial_3/ +project.experiments.add(name='xray_pdf', + sample_form='powder', + beam_mode='constant wavelength', + radiation_probe='xray', + scattering_type='total', + data_path='examples/data/SrFe2As2_246K.gr') + +print(ed.section('Setup data plotter')) +project.plotter.show_config() +project.plotter.show_supported_engines() +#project.plotter.engine = 'asciichartpy' +#project.plotter.x_min = 8.0 +#project.plotter.x_max = 9.5 +project.plotter.engine = 'plotly' +#project.plotter.x_min = 2 +#project.plotter.x_max = 50 + +print(ed.section('Show measured data')) +project.plot_meas(expt_name='xray_pdf') + +print(ed.section('Modify experimental parameters')) + +# Instrument parameters +project.experiments['xray_pdf'].instrument.setup_wavelength = 0.1 + +# Peak profile parameters +project.experiments['xray_pdf'].show_current_peak_profile_type() +project.experiments['xray_pdf'].peak.damp_q = 0.0349 +project.experiments['xray_pdf'].peak.broad_q = 0.0176 +project.experiments['xray_pdf'].peak.cutoff_q = 25 +project.experiments['xray_pdf'].peak.sharp_delta_1 = 1.6 +project.experiments['xray_pdf'].peak.sharp_delta_2 = 0 +project.experiments['xray_pdf'].peak.damp_particle_diameter = 0 + +# Link sample model (defined in the previous step) to the experiment +project.experiments['xray_pdf'].linked_phases.add(id='sfa', scale=1.0) + +# Show experiment as CIF +project.experiments['xray_pdf'].show_as_cif() + +print(ed.chapter('Step 4: Analysis')) + +print(ed.section('Set calculator')) +project.analysis.show_supported_calculators() # Need to hide the ones not suitable for PDF +project.analysis.show_current_calculator() +project.analysis.current_calculator = 'pdffit' + +print(ed.section('Show calculated data')) +project.plot_calc(expt_name='xray_pdf') + +print(ed.section('Show calculated vs measured data')) +project.plot_meas_vs_calc(expt_name='xray_pdf') + +print(ed.section('Show all parameters')) +project.analysis.show_all_params() + +print(ed.section('Show all fittable parameters')) +project.analysis.show_fittable_params() + +print(ed.section('Show only free parameters')) +project.analysis.show_free_params() + +print(ed.section('Show how to access parameters in the code')) +project.analysis.how_to_access_parameters(show_description=False) + +print(ed.section('Select specific parameters for fitting')) +# Sample model parameters +project.sample_models['sfa'].cell.length_a.free = True +project.sample_models['sfa'].cell.length_c.free = True +project.sample_models['sfa'].atom_sites['Sr'].b_iso.free = True +project.sample_models['sfa'].atom_sites['Fe'].b_iso.free = True +project.sample_models['sfa'].atom_sites['As'].b_iso.free = True +project.sample_models['sfa'].atom_sites['As'].fract_z.free = True +# Experimental parameters +project.experiments['xray_pdf'].linked_phases['sfa'].scale.free = True +project.experiments['xray_pdf'].peak.sharp_delta_2.free = True +# Show free parameters after selection +project.analysis.show_free_params() + +print(ed.section('Start fitting')) +project.analysis.fit() + +print(ed.section('Show data charts after fitting')) +project.plot_meas_vs_calc(expt_name='xray_pdf') + +# Show analysis as CIF +project.analysis.show_as_cif() + +print(ed.chapter('Step 5: Summary')) +project.summary.show_report() diff --git a/requirements.txt b/requirements.txt index 5c1699b9..80478716 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,15 +1,25 @@ +colorama +tabulate +varname +pandas + +asciichartpy +plotly + scipy + lmfit bumps dfo-ls -cryspy + gemmi sympy -pandas -tabulate -asciichartpy -colorama -varname + +cryspy +diffpy.utils +diffpy.pdffit2 + asteval + pytest pytest-xdist diff --git a/src/easydiffraction/analysis/analysis.py b/src/easydiffraction/analysis/analysis.py index 58f1ee84..a8a2ac69 100644 --- a/src/easydiffraction/analysis/analysis.py +++ b/src/easydiffraction/analysis/analysis.py @@ -8,10 +8,7 @@ paragraph, warning ) -from easydiffraction.utils.chart_plotter import ( - ChartPlotter, - DEFAULT_HEIGHT -) +from easydiffraction.experiments.experiments import Experiments from easydiffraction.core.objects import ( Descriptor, Parameter @@ -30,7 +27,7 @@ class Analysis: _calculator = CalculatorFactory.create_calculator('cryspy') - def __init__(self, project: Project) -> None: + def __init__(self, project) -> None: self.project = project self.aliases = Aliases() self.constraints = Constraints() @@ -340,57 +337,7 @@ def apply_constraints(self): self.constraints_handler.set_constraints(self.constraints) self.constraints_handler.apply() - def show_calc_chart(self, expt_name: str, x_min: Optional[float] = None, x_max: Optional[float] = None) -> None: - self.calculate_pattern(expt_name) - - experiment = self.project.experiments[expt_name] - pattern = experiment.datastore.pattern - - plotter = ChartPlotter() - plotter.plot( - y_values_list=[pattern.calc], - x_values=pattern.x, - x_min=x_min, - x_max=x_max, - title=paragraph(f"Calculated data for experiment πŸ”¬ '{expt_name}'"), - labels=['calc'] - ) - - def show_meas_vs_calc_chart(self, - expt_name: str, - x_min: Optional[float] = None, - x_max: Optional[float] = None, - show_residual: bool = False, - chart_height: int = DEFAULT_HEIGHT) -> None: - experiment = self.project.experiments[expt_name] - - self.calculate_pattern(expt_name) - - pattern = experiment.datastore.pattern - - if pattern.meas is None or pattern.calc is None or pattern.x is None: - print(f"No data available for {expt_name}. Cannot display chart.") - return - - series = [pattern.meas, pattern.calc] - labels = ['meas', 'calc'] - - if show_residual: - residual = pattern.meas - pattern.calc - series.append(residual) - labels.append('residual') - - plotter = ChartPlotter(height=chart_height) - plotter.plot( - y_values_list=series, - x_values=pattern.x, - x_min=x_min, - x_max=x_max, - title=paragraph(f"Measured vs Calculated data for experiment πŸ”¬ '{expt_name}'"), - labels=labels - ) - - def fit(self) -> None: + def fit(self): sample_models = self.project.sample_models if not sample_models: print("No sample models found in the project. Cannot run fit.") diff --git a/src/easydiffraction/analysis/calculators/calculator_base.py b/src/easydiffraction/analysis/calculators/calculator_base.py index e9ae9720..4b309fbe 100644 --- a/src/easydiffraction/analysis/calculators/calculator_base.py +++ b/src/easydiffraction/analysis/calculators/calculator_base.py @@ -72,7 +72,9 @@ def calculate_pattern(self, y_calc_scaled += sample_model_y_calc_scaled # Calculate background contribution - y_bkg = experiment.background.calculate(x_data) + y_bkg = np.zeros_like(x_data) + if hasattr(experiment, 'background'): + y_bkg = experiment.background.calculate(x_data) experiment.datastore.pattern.bkg = y_bkg # Calculate total pattern diff --git a/src/easydiffraction/analysis/calculators/calculator_pdffit.py b/src/easydiffraction/analysis/calculators/calculator_pdffit.py index b47081fc..07361fa9 100644 --- a/src/easydiffraction/analysis/calculators/calculator_pdffit.py +++ b/src/easydiffraction/analysis/calculators/calculator_pdffit.py @@ -1,13 +1,18 @@ -from typing import Any, List, Union +# SPDX-FileCopyrightText: 2025 EasyDiffraction contributors +# SPDX-License-Identifier: BSD-3-Clause +# Β© 2021-2025 Contributors to the EasyDiffraction project + +import os +import re +import numpy as np from .calculator_base import CalculatorBase from easydiffraction.utils.formatting import warning -from easydiffraction.sample_models.sample_models import SampleModels -from easydiffraction.experiments.experiments import Experiments -from easydiffraction.experiments.experiment import Experiment - try: - from diffpy.pdffit2 import pdffit + from diffpy.pdffit2 import PdfFit as pdffit + from diffpy.pdffit2 import redirect_stdout + from diffpy.structure.parsers.p_cif import P_cif as pdffit_cif_parser + redirect_stdout(open(os.path.devnull, 'w')) # silence the C++ engine output except ImportError: print(warning('"pdffit" module not found. This calculator will not work.')) pdffit = None @@ -21,39 +26,76 @@ class PdffitCalculator(CalculatorBase): engine_imported: bool = pdffit is not None @property - def name(self) -> str: - return "PdfFit" + def name(self): + return "pdffit" - def calculate_structure_factors(self, sample_models: SampleModels, experiments: Experiments) -> List[Any]: - """ - PDF doesn't compute HKL but we keep the interface consistent. + def calculate_structure_factors(self, sample_models, experiments): + # PDF doesn't compute HKL but we keep interface consistent + print("[pdffit] Calculating HKLs (not applicable)...") + return [] - Args: - sample_models: The sample models to calculate structure factors for. - experiments: The experiments associated with the sample models. + def _calculate_single_model_pattern(self, + sample_model, + experiment, + called_by_minimizer=False): - Returns: - An empty list, as PDF doesn't compute HKLs. - """ - print("[PdfFit] Calculating HKLs (not applicable)...") - return [] + # Create PDF calculator object + calculator = pdffit() - def _calculate_single_model_pattern( - self, - sample_model: SampleModels, - experiment: Experiment, - called_by_minimizer: bool = False - ) -> Union[List[float], Any]: - """ - Calculates the diffraction pattern for a single model using PdfFit. - - Args: - sample_model: The sample model to calculate the pattern for. - experiment: The experiment associated with the sample model. - called_by_minimizer: Whether the calculation is called by a minimizer. - - Returns: - An empty list or other placeholder, as this is not implemented yet. - """ - print("[PdfFit] Not implemented yet.") - return [] + # --------------------------- + # Set sample model parameters + # --------------------------- + + # TODO: move CIF v2 -> CIF v1 conversion to a separate module + # Convert the sample model to CIF supported by PDFfit + cif_string_v2 = sample_model.as_cif() + # convert to version 1 of CIF format + # this means: replace all dots with underscores for + # cases where the dot is surrounded by letters on both sides. + pattern = r"(?<=[a-zA-Z])\.(?=[a-zA-Z])" + cif_string_v1 = re.sub(pattern, "_", cif_string_v2) + + # Create the PDFit structure + structure = pdffit_cif_parser().parse(cif_string_v1) + + # Set all model parameters: + # space group, cell parameters, and atom sites (including ADPs) + calculator.add_structure(structure) + + # ------------------------- + # Set experiment parameters + # ------------------------- + + # Set some peak-related parameters + calculator.setvar('pscale', experiment.linked_phases[sample_model.name].scale.value) + calculator.setvar('delta1', experiment.peak.sharp_delta_1.value) + calculator.setvar('delta2', experiment.peak.sharp_delta_2.value) + calculator.setvar('spdiameter', experiment.peak.damp_particle_diameter.value) + + # Data + pattern = experiment.datastore.pattern + x = list(pattern.x) + y_noise = list(np.zeros_like(pattern.x)) + + # Assign the data to the PDFfit calculator + calculator.read_data_lists(stype=experiment.type.radiation_probe.value[0].upper(), + qmax=experiment.peak.cutoff_q.value, + qdamp=experiment.peak.damp_q.value, + r_data=x, + Gr_data=y_noise) + + # qbroad must be set after read_data_lists + calculator.setvar('qbroad', experiment.peak.broad_q.value) + + # ----------------- + # Calculate pattern + # ----------------- + + # Calculate the PDF pattern + calculator.calc() + + # Get the calculated PDF pattern + pattern = calculator.getpdf_fit() + pattern = np.array(pattern) + + return pattern diff --git a/src/easydiffraction/core/constants.py b/src/easydiffraction/core/constants.py index 0088dc16..423dd165 100644 --- a/src/easydiffraction/core/constants.py +++ b/src/easydiffraction/core/constants.py @@ -2,5 +2,25 @@ DEFAULT_SAMPLE_FORM = "powder" DEFAULT_BEAM_MODE = "constant wavelength" DEFAULT_RADIATION_PROBE = "neutron" -DEFAULT_PEAK_PROFILE_TYPE = "pseudo-voigt" DEFAULT_BACKGROUND_TYPE = "line-segment" +DEFAULT_SCATTERING_TYPE = "bragg" +DEFAULT_PEAK_PROFILE_TYPE = { + "bragg": { + "constant wavelength": "pseudo-voigt", + "time-of-flight": "pseudo-voigt" + }, + "total": { + "constant wavelength": "gaussian-damped-sinc", + "time-of-flight": "gaussian-damped-sinc" + } +} +DEFAULT_AXES_LABELS = { + 'bragg': { + 'constant wavelength' : ['2ΞΈ (degree)', 'Intensity (arb. units)'], + 'time-of-flight': ['TOF (Β΅s)', 'Intensity (arb. units)'], + }, + 'total': { + 'constant wavelength' : ['r (β„«)', 'G(r) (β„«)'], + 'time-of-flight': ['r (β„«)', 'G(r) (β„«)'], + }, +} diff --git a/src/easydiffraction/experiments/components/experiment_type.py b/src/easydiffraction/experiments/components/experiment_type.py index 89df7361..1b3aabdb 100644 --- a/src/easydiffraction/experiments/components/experiment_type.py +++ b/src/easydiffraction/experiments/components/experiment_type.py @@ -16,7 +16,8 @@ def category_key(self) -> str: def __init__(self, sample_form: str, beam_mode: str, - radiation_probe: str) -> None: + radiation_probe: str, + scattering_type: str): super().__init__() self.sample_form: Descriptor = Descriptor( @@ -37,6 +38,13 @@ def __init__(self, cif_name="radiation_probe", description="Specifies whether the measurement uses neutrons or X-rays" ) + self.scattering_type: Descriptor = Descriptor( + value=scattering_type, + name="scattering_type", + cif_name="scattering_type", + description="Specifies whether the experiment uses Bragg scattering (for conventional structure refinement) or " + "total scattering (for pair distribution function analysis - PDF)" + ) # Lock further attribute additions to prevent # accidental modifications by users diff --git a/src/easydiffraction/experiments/components/instrument.py b/src/easydiffraction/experiments/components/instrument.py index a2a02951..30caaf43 100644 --- a/src/easydiffraction/experiments/components/instrument.py +++ b/src/easydiffraction/experiments/components/instrument.py @@ -2,9 +2,10 @@ Parameter, Component ) -from easydiffraction.core.constants import DEFAULT_BEAM_MODE -from typing import Optional, Type, Dict - +from easydiffraction.core.constants import ( + DEFAULT_SCATTERING_TYPE, + DEFAULT_BEAM_MODE +) class InstrumentBase(Component): @property @@ -93,21 +94,33 @@ def __init__(self, class InstrumentFactory: - _supported: Dict[str, Type[InstrumentBase]] = { - "constant wavelength": ConstantWavelengthInstrument, - "time-of-flight": TimeOfFlightInstrument + _supported = { + "bragg": { + "constant wavelength": ConstantWavelengthInstrument, + "time-of-flight": TimeOfFlightInstrument, + } } @classmethod - def create(cls, beam_mode: str = DEFAULT_BEAM_MODE) -> InstrumentBase: - if beam_mode not in cls._supported: - supported = list(cls._supported.keys()) + def create(cls, + scattering_type=DEFAULT_SCATTERING_TYPE, + beam_mode=DEFAULT_BEAM_MODE): + + supported_scattering_types = list(cls._supported.keys()) + if scattering_type not in supported_scattering_types: + raise ValueError( + f"Unsupported scattering type: '{scattering_type}'.\n " + f"Supported scattering types: {supported_scattering_types}" + ) + supported_beam_modes = list(cls._supported[scattering_type].keys()) + if beam_mode not in supported_beam_modes: raise ValueError( - f"Unsupported beam mode: '{beam_mode}'.\n " - f"Supported beam modes are: {supported}" + f"Unsupported beam mode: '{beam_mode}' for scattering type: '{scattering_type}'.\n " + f"Supported beam modes: {supported_beam_modes}" ) - instrument_class: Type[InstrumentBase] = cls._supported[beam_mode] - instance: InstrumentBase = instrument_class() - return instance + instrument_class = cls._supported[scattering_type][beam_mode] + instrument_obj = instrument_class() + + return instrument_obj diff --git a/src/easydiffraction/experiments/components/peak.py b/src/easydiffraction/experiments/components/peak.py index 6d67356f..44eb3f4c 100644 --- a/src/easydiffraction/experiments/components/peak.py +++ b/src/easydiffraction/experiments/components/peak.py @@ -3,6 +3,7 @@ Component ) from easydiffraction.core.constants import ( + DEFAULT_SCATTERING_TYPE, DEFAULT_BEAM_MODE, DEFAULT_PEAK_PROFILE_TYPE ) @@ -177,6 +178,52 @@ def _add_ikeda_carpenter_asymmetry(self) -> None: ) +class PairDistributionFunctionBroadeningMixin: + def _add_pair_distribution_function_broadening(self): + self.damp_q = Parameter( + value=0.05, + name="damp_q", + cif_name="damp_q", + units="Å⁻¹", + description="Instrumental Q-resolution damping factor (affects high-r PDF peak amplitude)" + ) + self.broad_q = Parameter( + value=0.0, + name="broad_q", + cif_name="broad_q", + units="Å⁻²", + description="Quadratic PDF peak broadening coefficient (thermal and model uncertainty contribution)" + ) + self.cutoff_q = Parameter( + value=25.0, + name="cutoff_q", + cif_name="cutoff_q", + units="Å⁻¹", + description="Q-value cutoff applied to model PDF for Fourier transform (controls real-space resolution)" + ) + self.sharp_delta_1 = Parameter( + value=0.0, + name="sharp_delta_1", + cif_name="sharp_delta_1", + units="Γ…", + description="PDF peak sharpening coefficient (1/r dependence)" + ) + self.sharp_delta_2 = Parameter( + value=0.0, + name="sharp_delta_2", + cif_name="sharp_delta_2", + units="Γ…Β²", + description="PDF peak sharpening coefficient (1/rΒ² dependence)" + ) + self.damp_particle_diameter = Parameter( + value=0.0, + name="damp_particle_diameter", + cif_name="damp_particle_diameter", + units="Γ…", + description="Particle diameter for spherical envelope damping correction in PDF" + ) + + # --- Base peak class --- class PeakBase(Component): @property @@ -270,41 +317,68 @@ def __init__(self) -> None: # accidental modifications by users self._locked: bool = True +class PairDistributionFunctionGaussianDampedSinc(PeakBase, + PairDistributionFunctionBroadeningMixin): + _description = "Gaussian-damped sinc PDF profile" + def __init__(self): + super().__init__() + self._add_pair_distribution_function_broadening() + self._locked = True # Lock further attribute additions + # --- Peak factory --- class PeakFactory: - _supported: Dict[str, Dict[str, Type[PeakBase]]] = { - "constant wavelength": { - "pseudo-voigt": ConstantWavelengthPseudoVoigt, - "split pseudo-voigt": ConstantWavelengthSplitPseudoVoigt, - "thompson-cox-hastings": ConstantWavelengthThompsonCoxHastings + _supported = { + "bragg": { + "constant wavelength": { + "pseudo-voigt": ConstantWavelengthPseudoVoigt, + "split pseudo-voigt": ConstantWavelengthSplitPseudoVoigt, + "thompson-cox-hastings": ConstantWavelengthThompsonCoxHastings + }, + "time-of-flight": { + "pseudo-voigt": TimeOfFlightPseudoVoigt, + "pseudo-voigt * ikeda-carpenter": TimeOfFlightPseudoVoigtIkedaCarpenter, + "pseudo-voigt * back-to-back": TimeOfFlightPseudoVoigtBackToBackExponential + } }, - "time-of-flight": { - "pseudo-voigt": TimeOfFlightPseudoVoigt, - "pseudo-voigt * ikeda-carpenter": TimeOfFlightPseudoVoigtIkedaCarpenter, - "pseudo-voigt * back-to-back": TimeOfFlightPseudoVoigtBackToBackExponential + "total": { + "constant wavelength": { + "gaussian-damped-sinc": PairDistributionFunctionGaussianDampedSinc + }, + "time-of-flight": { + "gaussian-damped-sinc": PairDistributionFunctionGaussianDampedSinc + } } } @classmethod def create(cls, - beam_mode: str = DEFAULT_BEAM_MODE, - profile_type: Optional[str] = DEFAULT_PEAK_PROFILE_TYPE) -> PeakBase: - if beam_mode not in cls._supported: - supported_beam_modes = list(cls._supported.keys()) + scattering_type=DEFAULT_SCATTERING_TYPE, + beam_mode=DEFAULT_BEAM_MODE, + profile_type=DEFAULT_PEAK_PROFILE_TYPE[DEFAULT_SCATTERING_TYPE][DEFAULT_BEAM_MODE]): + supported_scattering_types = list(cls._supported.keys()) + if scattering_type not in supported_scattering_types: raise ValueError( - f"Unsupported beam mode: '{beam_mode}'.\n " - f"Supported beam modes are: {supported_beam_modes}" + f"Unsupported scattering type: '{scattering_type}'.\n " + f"Supported scattering types: {supported_scattering_types}" ) - supported_types = cls._supported[beam_mode] + supported_beam_modes = list(cls._supported[scattering_type].keys()) + if beam_mode not in supported_beam_modes: + raise ValueError( + f"Unsupported beam mode: '{beam_mode}' for scattering type: '{scattering_type}'.\n " + f"Supported beam modes: {supported_beam_modes}" + ) - if profile_type is not None and profile_type not in supported_types: + supported_profile_types = list(cls._supported[scattering_type][beam_mode].keys()) + if profile_type not in supported_profile_types: raise ValueError( - f"Unsupported profile type '{profile_type}' for mode '{beam_mode}'.\n" - f"Supported profiles are: {list(supported_types.keys())}" + f"Unsupported profile type '{profile_type}' for beam mode '{beam_mode}'.\n" + f"Supported profile types: {supported_profile_types}" ) - peak_class: Type[PeakBase] = cls._supported[beam_mode][profile_type] - return peak_class() \ No newline at end of file + peak_class = cls._supported[scattering_type][beam_mode][profile_type] + peak_obj = peak_class() + + return peak_obj diff --git a/src/easydiffraction/experiments/experiment.py b/src/easydiffraction/experiments/experiment.py index 485e43ce..173b94e2 100644 --- a/src/easydiffraction/experiments/experiment.py +++ b/src/easydiffraction/experiments/experiment.py @@ -1,8 +1,8 @@ import numpy as np import tabulate +from typing import List, Type, Optional, Dict, Any -from abc import ABC, abstractmethod -from typing import Optional, List, Dict, Type +from abc import abstractmethod from easydiffraction.utils.decorators import enforce_type from easydiffraction.experiments.components.experiment_type import ExperimentType @@ -17,19 +17,37 @@ from easydiffraction.experiments.collections.datastore import DatastoreFactory from easydiffraction.utils.formatting import paragraph, warning -from easydiffraction.utils.chart_plotter import ChartPlotter from easydiffraction.core.objects import Datablock - from easydiffraction.core.constants import ( DEFAULT_SAMPLE_FORM, DEFAULT_BEAM_MODE, DEFAULT_RADIATION_PROBE, DEFAULT_PEAK_PROFILE_TYPE, - DEFAULT_BACKGROUND_TYPE + DEFAULT_BACKGROUND_TYPE, + DEFAULT_SCATTERING_TYPE ) +class InstrumentMixin: + def __init__(self, *args, **kwargs): + expt_type = kwargs.get("type") + super().__init__(*args, **kwargs) + self._instrument = InstrumentFactory.create( + scattering_type=expt_type.scattering_type.value, + beam_mode=expt_type.beam_mode.value + ) + + @property + def instrument(self): + return self._instrument + + @instrument.setter + @enforce_type + def instrument(self, new_instrument: InstrumentBase): + self._instrument = new_instrument + + class BaseExperiment(Datablock): """ Base class for all experiments with only core attributes. @@ -41,12 +59,9 @@ class BaseExperiment(Datablock): # 2. It is not very clear what it refers to. def __init__(self, name: str, - type: ExperimentType) -> None: - super().__init__() - self._name: str = name - self.type: ExperimentType = type - self.instrument = InstrumentFactory.create( - beam_mode=self.type.beam_mode.value) + type: ExperimentType): + self.name = name + self.type = type self.datastore = DatastoreFactory.create( sample_form=self.type.sample_form.value, experiment=self) @@ -77,19 +92,6 @@ def type(self): def type(self, new_experiment_type: ExperimentType): self._type = new_experiment_type - # ---------- - # Instrument - # ---------- - - @property - def instrument(self): - return self._instrument - - @instrument.setter - @enforce_type - def instrument(self, new_instrument: InstrumentBase): - self._instrument = new_instrument - # ---------------- # Misc. Need to be sorted # ---------------- @@ -107,7 +109,8 @@ def as_cif(self, max_points: Optional[int] = None) -> str: cif_lines += ["", self.type.as_cif()] # Instrument setup and calibration - cif_lines += ["", self.instrument.as_cif()] + if hasattr(self, "instrument"): + cif_lines += ["", self.instrument.as_cif()] # Peak profile, broadening and asymmetry if hasattr(self, "peak"): @@ -169,15 +172,75 @@ def show_as_cif(self) -> None: def _load_ascii_data_to_experiment(self, data_path: str) -> None: pass + +class BasePowderExperiment(BaseExperiment): + """ + Base class for all powder experiments. + """ + + def __init__(self, + name: str, + type: ExperimentType) -> None: + super().__init__(name=name, + type=type) + + self._peak_profile_type: str = DEFAULT_PEAK_PROFILE_TYPE[self.type.scattering_type.value][self.type.beam_mode.value] + self.peak = PeakFactory.create( + scattering_type=self.type.scattering_type.value, + beam_mode=self.type.beam_mode.value, + profile_type=self._peak_profile_type) + + self.linked_phases = LinkedPhases() + @abstractmethod - def show_meas_chart(self, x_min: Optional[float] = None, x_max: Optional[float] = None) -> None: - """ - Abstract method to display data chart. Should be implemented in specific experiment mixins. - """ - raise NotImplementedError("show_meas_chart() must be implemented in the subclass") + def _load_ascii_data_to_experiment(self, data_path: str) -> None: + pass + @property + def peak_profile_type(self): + return self._peak_profile_type + + @peak_profile_type.setter + def peak_profile_type(self, new_type: str): + if new_type not in PeakFactory._supported[self.type.scattering_type.value][self.type.beam_mode.value]: + supported_types = list(PeakFactory._supported[self.type.scattering_type.value][self.type.beam_mode.value].keys()) + print(warning(f"Unsupported peak profile '{new_type}'")) + print(f'Supported peak profiles: {supported_types}') + print(f"For more information, use 'show_supported_peak_profile_types()'") + return + self.peak = PeakFactory.create( + scattering_type=self.type.scattering_type.value, + beam_mode=self.type.beam_mode.value, + profile_type=new_type) + self._peak_profile_type = new_type + print(paragraph(f"Peak profile type for experiment '{self.name}' changed to")) + print(new_type) + + def show_supported_peak_profile_types(self): + header = ["Peak profile type", "Description"] + table_data = [] + + for name, config in PeakFactory._supported[self.type.scattering_type.value][self.type.beam_mode.value].items(): + description = getattr(config, '_description', 'No description provided.') + table_data.append([name, description]) + + print(paragraph("Supported peak profile types")) + print(tabulate.tabulate( + table_data, + headers=header, + tablefmt="fancy_outline", + numalign="left", + stralign="left", + showindex=False + )) + + def show_current_peak_profile_type(self): + print(paragraph("Current peak profile type")) + print(self.peak_profile_type) -class PowderExperiment(BaseExperiment): + +class PowderExperiment(InstrumentMixin, + BasePowderExperiment): """ Powder experiment class with specific attributes. Wraps background, peak profile, and linked phases. @@ -188,14 +251,10 @@ def __init__(self, type: ExperimentType) -> None: super().__init__(name=name, type=type) + self._background_type: str = DEFAULT_BACKGROUND_TYPE - self._peak_profile_type: str = DEFAULT_PEAK_PROFILE_TYPE self.background = BackgroundFactory.create( background_type=self.background_type) - self.peak = PeakFactory.create( - beam_mode=self.type.beam_mode.value, - profile_type=self.peak_profile_type) - self.linked_phases = LinkedPhases() # ------------- # Measured data @@ -232,42 +291,11 @@ def _load_ascii_data_to_experiment(self, data_path: str) -> None: print(paragraph("Data loaded successfully")) print(f"Experiment πŸ”¬ '{self.name}'. Number of data points: {len(x)}") - def show_meas_chart(self, x_min: Optional[float] = None, x_max: Optional[float] = None) -> None: - pattern = self.datastore.pattern - - if pattern.meas is None or pattern.x is None: - print(f"No measured data available for experiment {self.name}") - return - - plotter = ChartPlotter() - plotter.plot( - y_values_list=[pattern.meas], - x_values=pattern.x, - x_min=x_min, - x_max=x_max, - title=paragraph(f"Measured data for experiment πŸ”¬ '{self.name}'"), - labels=['meas'] - ) - - # ---------- - # Background - # ----------- - - @property - def background(self): - return self._background - - @background.setter - def background(self, new_background): - self._background = new_background - #self._background.datablock_id = self.name - @property def background_type(self): return self._background_type @background_type.setter - # TODO: check new_type type def background_type(self, new_type): if new_type not in BackgroundFactory._supported: supported_types = list(BackgroundFactory._supported.keys()) @@ -275,11 +303,10 @@ def background_type(self, new_type): print(f'Supported background types: {supported_types}') print(f"For more information, use 'show_supported_background_types()'") return + self.background = BackgroundFactory.create(new_type) self._background_type = new_type print(paragraph(f"Background type for experiment '{self.name}' changed to")) print(new_type) - # Recreate the background object with the new type - self.background = BackgroundFactory.create(new_type) def show_supported_background_types(self): header = ["Background type", "Description"] @@ -303,72 +330,60 @@ def show_current_background_type(self): print(paragraph("Current background type")) print(self.background_type) - # ---- - # Peak - # ---- - - @property - def peak(self): - return self._peak - - @peak.setter - # TODO: check new_peak type - def peak(self, new_peak): - self._peak = new_peak +# TODO: Refactor this class to reuse PowderExperiment +# TODO: This is not a specific experiment, but rather processed data from +# PowderExperiment. So, we should think of a better design. +class PairDistributionFunctionExperiment(BasePowderExperiment): + """PDF experiment class with specific attributes.""" - @property - def peak_profile_type(self) -> str: - return self._peak_profile_type - - @peak_profile_type.setter - def peak_profile_type(self, new_type: str) -> None: - if new_type not in PeakFactory._supported[self.type.beam_mode.value]: - supported_types = list(PeakFactory._supported[self.type.beam_mode.value].keys()) - print(warning(f"Unsupported peak profile '{new_type}'")) - print(f'Supported peak profiles: {supported_types}') - print(f"For more information, use 'show_supported_peak_profile_types()'") - return - self._peak_profile_type = new_type - print(paragraph(f"Peak profile type for experiment '{self.name}' changed to")) - print(new_type) - # Recreate the peak object with the new type - self.peak = PeakFactory.create(beam_mode=self.type.beam_mode.value, - profile_type=new_type) + def __init__(self, + name: str, + type: ExperimentType): + super().__init__(name=name, + type=type) - def show_supported_peak_profile_types(self) -> None: - header: List[str] = ["Peak profile type", "Description"] - table_data: List[List[str]] = [] + def _load_ascii_data_to_experiment(self, data_path): + """ + Loads x, y, sy values from an ASCII data file into the experiment. - for name, config in PeakFactory._supported[self.type.beam_mode.value].items(): - description: str = getattr(config, '_description', 'No description provided.') - table_data.append([name, description]) + The file must be structured as: + x y sy + """ + try: + from diffpy.utils.parsers.loaddata import loadData + except ImportError: + raise ImportError("diffpy module not found.") + try: + data = loadData(data_path) + except Exception as e: + raise IOError(f"Failed to read data from {data_path}: {e}") - print(paragraph("Supported peak profile types")) - print(tabulate.tabulate( - table_data, - headers=header, - tablefmt="fancy_outline", - numalign="left", - stralign="left", - showindex=False - )) + if data.shape[1] < 2: + raise ValueError("Data file must have at least two columns: x and y.") - def show_current_peak_profile_type(self) -> None: - print(paragraph("Current peak profile type")) - print(self.peak_profile_type) + default_sy = 0.03 + if data.shape[1] < 3: + print(f"Warning: No uncertainty (sy) column provided. Defaulting to {default_sy}.") - # ------------- - # Linked phases - # ------------- + # Extract x, y, and sy data + x = data[:, 0] + # We should also add sx = data[:, 2] to capture the e.s.d. of x. It + # might be useful in future. + y = data[:, 1] + # Using sqrt isn’t appropriate here, as the y-scale isn’t raw counts + # and includes both positive and negative values. For now, set the + # e.s.d. to a fixed value of 0.03 if it’s not included in the measured + # data file. We should improve this later. + #sy = data[:, 3] if data.shape[1] > 2 else np.sqrt(y) + sy = data[:, 2] if data.shape[1] > 2 else np.full_like(y, fill_value=default_sy) - @property - def linked_phases(self): - return self._linked_phases + # Attach the data to the experiment's datastore + self.datastore.pattern.x = x + self.datastore.pattern.meas = y + self.datastore.pattern.meas_su = sy - @linked_phases.setter - @enforce_type - def linked_phases(self, new_linked_phases: LinkedPhases): - self._linked_phases = new_linked_phases + print(paragraph("Data loaded successfully")) + print(f"Experiment πŸ”¬ '{self.name}'. Number of data points: {len(x)}") class SingleCrystalExperiment(BaseExperiment): @@ -387,35 +402,54 @@ def show_meas_chart(self) -> None: class ExperimentFactory: """Creates Experiment instances with only relevant attributes.""" - _supported: Dict[str, Type[BaseExperiment]] = { - "powder": PowderExperiment, - "single crystal": SingleCrystalExperiment + + _supported = { + "bragg": { + "powder": PowderExperiment, + "single crystal": SingleCrystalExperiment, + }, + "total": { + "powder": PairDistributionFunctionExperiment, + } } @classmethod def create(cls, name: str, - sample_form: str, - beam_mode: str, - radiation_probe: str) -> BaseExperiment: - expt_type: ExperimentType = ExperimentType(sample_form=sample_form, - beam_mode=beam_mode, - radiation_probe=radiation_probe) - expt_class: Type[BaseExperiment] = cls._supported[sample_form] - instance: BaseExperiment = expt_class(name=name, type=expt_type) - return instance + sample_form: DEFAULT_SAMPLE_FORM, + beam_mode: DEFAULT_BEAM_MODE, + radiation_probe: DEFAULT_RADIATION_PROBE, + scattering_type: DEFAULT_SCATTERING_TYPE, + ) -> BaseExperiment: + + # TODO: Add checks for expt_type and expt_class + expt_type = ExperimentType(sample_form=sample_form, + beam_mode=beam_mode, + radiation_probe=radiation_probe, + scattering_type=scattering_type) + + expt_class = cls._supported[scattering_type][sample_form] + expt_obj = expt_class(name=name, type=expt_type) + + return expt_obj +# User exposed API for convenience +# TODO: Refactor based on the implementation of method add() in class Experiments +# TODO: Think of where to keep default values for sample_form, beam_mode, radiation_probe, as they are also defined in the +# class ExperimentType def Experiment(name: str, sample_form: str = DEFAULT_SAMPLE_FORM, beam_mode: str = DEFAULT_BEAM_MODE, radiation_probe: str = DEFAULT_RADIATION_PROBE, - data_path: Optional[str] = None) -> BaseExperiment: - experiment: BaseExperiment = ExperimentFactory.create( + scattering_type: str = DEFAULT_SCATTERING_TYPE, + data_path: str = None): + experiment = ExperimentFactory.create( name=name, sample_form=sample_form, beam_mode=beam_mode, - radiation_probe=radiation_probe + radiation_probe=radiation_probe, + scattering_type=scattering_type ) if data_path: experiment._load_ascii_data_to_experiment(data_path) diff --git a/src/easydiffraction/experiments/experiments.py b/src/easydiffraction/experiments/experiments.py index fa91abc1..da072afe 100644 --- a/src/easydiffraction/experiments/experiments.py +++ b/src/easydiffraction/experiments/experiments.py @@ -25,18 +25,21 @@ def __init__(self) -> None: def add( self, - experiment: Optional[BaseExperiment] = None, - name: Optional[str] = None, - sample_form: Optional[str] = None, - beam_mode: Optional[str] = None, - radiation_probe: Optional[str] = None, - cif_path: Optional[str] = None, - cif_str: Optional[str] = None, - data_path: Optional[str] = None - ) -> None: + experiment=None, + name=None, + sample_form=None, + beam_mode=None, + radiation_probe=None, + scattering_type=None, + cif_path=None, + cif_str=None, + data_path=None + ): """ Add a new experiment to the collection. """ + if scattering_type is None: + scattering_type = "bragg" if experiment: self._add_prebuilt_experiment(experiment) elif cif_path: @@ -49,6 +52,7 @@ def add( sample_form=sample_form, beam_mode=beam_mode, radiation_probe=radiation_probe, + scattering_type=scattering_type, data_path=data_path ) else: @@ -66,14 +70,13 @@ def _add_from_cif_string(self, cif_str: str) -> None: print("Loading Experiment from CIF string...") raise NotImplementedError("CIF loading not implemented.") - def _add_from_data_path( - self, - name: str, - sample_form: str, - beam_mode: str, - radiation_probe: str, - data_path: str - ) -> None: + def _add_from_data_path(self, + name, + sample_form, + beam_mode, + radiation_probe, + scattering_type, + data_path): """ Load an experiment from raw data ASCII file. """ @@ -83,7 +86,8 @@ def _add_from_data_path( name=name, sample_form=sample_form, beam_mode=beam_mode, - radiation_probe=radiation_probe + radiation_probe=radiation_probe, + scattering_type=scattering_type ) experiment._load_ascii_data_to_experiment(data_path) self._experiments[experiment.name] = experiment diff --git a/src/easydiffraction/plotting/__init__.py b/src/easydiffraction/plotting/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/src/easydiffraction/plotting/plotters/__init__.py b/src/easydiffraction/plotting/plotters/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/src/easydiffraction/plotting/plotters/plotter_ascii.py b/src/easydiffraction/plotting/plotters/plotter_ascii.py new file mode 100644 index 00000000..d5f5077a --- /dev/null +++ b/src/easydiffraction/plotting/plotters/plotter_ascii.py @@ -0,0 +1,49 @@ +import asciichartpy + +from easydiffraction.utils.formatting import paragraph +from .plotter_base import ( + PlotterBase, + SERIES_CONFIG, + DEFAULT_HEIGHT, +) + +DEFAULT_COLORS = { + 'meas': asciichartpy.blue, + 'calc': asciichartpy.red, + 'resid': asciichartpy.green +} + + +class AsciiPlotter(PlotterBase): + + def _get_legend_item(self, label): + color_start = DEFAULT_COLORS[label] + color_end = asciichartpy.reset + line = "────" + name = SERIES_CONFIG[label]['name'] + item = f"{color_start}{line}{color_end} {name}" + return item + + def plot(self, + x, + y_series, + labels, + axes_labels, + title, + height=None): + + title = paragraph(title) + legend = " | ".join([self._get_legend_item(label) for label in labels]) + + if height is None: + height = DEFAULT_HEIGHT + colors = [DEFAULT_COLORS[label] for label in labels] + config = {'height': height, 'colors': colors} + y_series = [y.tolist() for y in y_series] + + chart = asciichartpy.plot(y_series, config) + + print(f"{title}") + print(f"Displaying data for selected x-range from {x[0]} to {x[-1]} ({len(x)} points)") + print(f"Legend: {legend}") + print(chart) diff --git a/src/easydiffraction/plotting/plotters/plotter_base.py b/src/easydiffraction/plotting/plotters/plotter_base.py new file mode 100644 index 00000000..90c44113 --- /dev/null +++ b/src/easydiffraction/plotting/plotters/plotter_base.py @@ -0,0 +1,35 @@ +import numpy as np +from abc import ABC, abstractmethod + +DEFAULT_HEIGHT = 9 +DEFAULT_ENGINE = 'asciichartpy' +DEFAULT_MIN = -np.inf +DEFAULT_MAX = np.inf + +SERIES_CONFIG = dict( + calc=dict( + mode='lines', + name='Total calculated (Icalc)' + ), + meas=dict( + mode='markers', + name='Measured (Imeas)' + ), + resid=dict( + mode='lines', + name='Residual (Imeas - Icalc)' + ) +) + + +class PlotterBase(ABC): + + @abstractmethod + def plot(self, + x, + y_series, + labels, + axes_labels, + title, + height): + pass diff --git a/src/easydiffraction/plotting/plotters/plotter_plotly.py b/src/easydiffraction/plotting/plotters/plotter_plotly.py new file mode 100644 index 00000000..3181e0b1 --- /dev/null +++ b/src/easydiffraction/plotting/plotters/plotter_plotly.py @@ -0,0 +1,84 @@ +import plotly.graph_objects as go +import plotly.io as pio + +from .plotter_base import ( + PlotterBase, + SERIES_CONFIG +) + +DEFAULT_COLORS = { + 'meas': 'rgb(31, 119, 180)', + 'calc': 'rgb(214, 39, 40)', + 'resid': 'rgb(44, 160, 44)' +} + + +class PlotlyPlotter(PlotterBase): + pio.templates.default = 'plotly_white' + + def _get_trace(self, x, y, label): + mode = SERIES_CONFIG[label]['mode'] + name = SERIES_CONFIG[label]['name'] + color = DEFAULT_COLORS[label] + line = {'color': color} + + trace = go.Scatter( + x=x, + y=y, + line=line, + mode=mode, + name=name, + ) + + return trace + + def plot(self, + x, + y_series, + labels, + axes_labels, + title, + height=None): + + data = [] + for idx, y in enumerate(y_series): + label = labels[idx] + trace = self._get_trace(x, y, label) + data.append(trace) + + layout = go.Layout( + margin=dict( + autoexpand=True, + r=30, + t=40, + b=45 + ), + title=dict( + text=title, + ), + legend=dict( + xanchor='right', + x=1.0, + yanchor='top', + y=1.0 + ), + xaxis=dict( + title_text=axes_labels[0], + showline=True, + mirror=True, + zeroline=False + ), + yaxis=dict( + title_text=axes_labels[1], + showline=True, + mirror=True, + zeroline=False, + ), + ) + + fig = go.Figure( + data=data, + layout=layout + ) + + fig.show() diff --git a/src/easydiffraction/plotting/plotting.py b/src/easydiffraction/plotting/plotting.py new file mode 100644 index 00000000..68308f1b --- /dev/null +++ b/src/easydiffraction/plotting/plotting.py @@ -0,0 +1,294 @@ +import tabulate + +from easydiffraction.core.constants import DEFAULT_AXES_LABELS +from easydiffraction.utils.formatting import ( + paragraph, + error +) +from easydiffraction.plotting.plotters.plotter_base import ( + DEFAULT_HEIGHT, + DEFAULT_ENGINE, + DEFAULT_MIN, + DEFAULT_MAX +) +from easydiffraction.plotting.plotters.plotter_ascii import AsciiPlotter +from easydiffraction.plotting.plotters.plotter_plotly import PlotlyPlotter + + +class Plotter(): + + def __init__(self): + # Plotting engine + self._engine = DEFAULT_ENGINE + + # X-axis limits + self._x_min = DEFAULT_MIN + self._x_max = DEFAULT_MAX + + # Chart height + self.height = DEFAULT_HEIGHT + + # Plotter instance + self._plotter = PlotterFactory.create_plotter(self._engine) + + @property + def engine(self): + """Returns the current plotting engine name.""" + return self._engine + + @engine.setter + def engine(self, new_engine): + """Sets the current plotting engine name and updates the plotter instance.""" + new_plotter = PlotterFactory.create_plotter(new_engine) + if new_plotter is None: + return + self._engine = new_engine + self._plotter = new_plotter + print(paragraph("Current plotter changed to")) + print(self._engine) + + @property + def x_min(self): + """Returns the minimum x-axis limit.""" + return self._x_min + + @x_min.setter + def x_min(self, value): + """Sets the minimum x-axis limit.""" + if value is not None: + self._x_min = value + else: + self._x_min = DEFAULT_MIN + + @property + def x_max(self): + """Returns the maximum x-axis limit.""" + return self._x_max + + @x_max.setter + def x_max(self, value): + """Sets the maximum x-axis limit.""" + if value is not None: + self._x_max = value + else: + self._x_max = DEFAULT_MAX + + @property + def height(self): + """Returns the chart height.""" + return self._height + + @height.setter + def height(self, value): + """Sets the chart height.""" + if value is not None: + self._height = value + else: + self._height = DEFAULT_HEIGHT + + def show_config(self): + """ + Displays the current configuration settings. + """ + table_data = [ + ["Plotting engine", self.engine], + ["x-axis limits", f'[{self.x_min}, {self.x_max}]'], + ["Chart height", self.height] + ] + + print(paragraph("Current plotter configuration")) + print(tabulate.tabulate( + table_data, + tablefmt="fancy_outline", + numalign="left", + stralign="left", + showindex=False + )) + + def show_supported_engines(self): + """ + Displays the supported plotting engines. + """ + header = ["Engine", "Description"] + table_data = [] + + for name, config in PlotterFactory._SUPPORTED_ENGINES_DICT.items(): + description = config.get('description', 'No description provided.') + table_data.append([name, description]) + + print(paragraph("Supported plotter engines")) + print(tabulate.tabulate( + table_data, + headers=header, + tablefmt="fancy_outline", + numalign="left", + stralign="left", + showindex=False + )) + + def plot_meas(self, + pattern, + expt_name, + expt_type, + x_min=None, + x_max=None): + if pattern.x is None: + error(f"No data available for experiment {expt_name}") + return + if pattern.meas is None: + error(f"No measured data available for experiment {expt_name}") + return + + x = self._filtered_y_array(y_array=pattern.x, + x_array=pattern.x, + x_min=x_min, + x_max=x_max) + y_meas = self._filtered_y_array(y_array=pattern.meas, + x_array=pattern.x, + x_min=x_min, + x_max=x_max) + + y_series = [y_meas] + y_labels = ['meas'] + + axes_labels = DEFAULT_AXES_LABELS[expt_type.scattering_type.value][expt_type.beam_mode.value] + + self._plotter.plot( + x=x, + y_series=y_series, + labels=y_labels, + axes_labels=axes_labels, + title=f"Measured data for experiment πŸ”¬ '{expt_name}'", + height=self.height + ) + + def plot_calc(self, + pattern, + expt_name, + expt_type, + x_min=None, + x_max=None): + if pattern.x is None: + error(f"No data available for experiment {expt_name}") + return + if pattern.calc is None: + print(f"No calculated data available for experiment {expt_name}") + return + + x = self._filtered_y_array(y_array=pattern.x, + x_array=pattern.x, + x_min=x_min, + x_max=x_max) + y_calc = self._filtered_y_array(y_array=pattern.calc, + x_array=pattern.x, + x_min=x_min, + x_max=x_max) + + y_series = [y_calc] + y_labels = ['calc'] + + axes_labels = DEFAULT_AXES_LABELS[expt_type.scattering_type.value][expt_type.beam_mode.value] + + self._plotter.plot( + x=x, + y_series=y_series, + labels=y_labels, + axes_labels=axes_labels, + title=f"Calculated data for experiment πŸ”¬ '{expt_name}'", + height=self.height + ) + + def plot_meas_vs_calc(self, + pattern, + expt_name, + expt_type, + x_min=None, + x_max=None, + show_residual=False): + if pattern.x is None: + error(f"No data available for experiment {expt_name}") + return + if pattern.meas is None: + error(f"No measured data available for experiment {expt_name}") + return + if pattern.calc is None: + print(f"No calculated data available for experiment {expt_name}") + return + + x = self._filtered_y_array(y_array=pattern.x, + x_array=pattern.x, + x_min=x_min, + x_max=x_max) + y_meas = self._filtered_y_array(y_array=pattern.meas, + x_array=pattern.x, + x_min=x_min, + x_max=x_max) + y_calc = self._filtered_y_array(y_array=pattern.calc, + x_array=pattern.x, + x_min=x_min, + x_max=x_max) + + y_series = [y_meas, y_calc] + y_labels = ['meas', 'calc'] + + axes_labels = DEFAULT_AXES_LABELS[expt_type.scattering_type.value][expt_type.beam_mode.value] + + if show_residual: + y_resid = y_meas - y_calc + y_series.append(y_resid) + y_labels.append('resid') + + self._plotter.plot( + x=x, + y_series=y_series, + labels=y_labels, + axes_labels=axes_labels, + title=f"Measured vs Calculated data for experiment πŸ”¬ '{expt_name}'", + height=self.height + ) + + def _filtered_y_array(self, + y_array, + x_array, + x_min, + x_max): + if x_min is None: + x_min = self.x_min + if x_max is None: + x_max = self.x_max + + mask = (x_array >= x_min) & (x_array <= x_max) + filtered_y_array = y_array[mask] + + return filtered_y_array + + +class PlotterFactory: + _SUPPORTED_ENGINES_DICT = { + 'asciichartpy': { + 'description': 'Console ASCII line charts', + 'class': AsciiPlotter + }, + 'plotly': { + 'description': 'Interactive browser-based graphing library', + 'class': PlotlyPlotter + } + } + + @classmethod + def supported_engines(cls): + keys = cls._SUPPORTED_ENGINES_DICT.keys() + engines = list(keys) + return engines + + @classmethod + def create_plotter(cls, engine_name): + config = cls._SUPPORTED_ENGINES_DICT.get(engine_name) + if not config: + supported_engines = cls.supported_engines() + print(error(f"Unsupported plotting engine '{engine_name}'")) + print(f'Supported engines: {supported_engines}') + return None + plotter_class = config['class'] + plotter_obj = plotter_class() + return plotter_obj diff --git a/src/easydiffraction/project.py b/src/easydiffraction/project.py index 0b814c4f..3ecb3473 100644 --- a/src/easydiffraction/project.py +++ b/src/easydiffraction/project.py @@ -2,8 +2,9 @@ import datetime import tempfile from textwrap import wrap + from varname import varname -from typing import Optional, List +from tabulate import tabulate from easydiffraction.utils.formatting import ( paragraph, @@ -13,6 +14,7 @@ from easydiffraction.experiments.experiments import Experiments from easydiffraction.analysis.analysis import Analysis from easydiffraction.summary import Summary +from easydiffraction.plotting.plotting import Plotter class ProjectInfo: @@ -134,12 +136,13 @@ def __init__(self, self.info.name = name self.info.title = title self.info.description = description - self.sample_models: SampleModels = SampleModels() - self.experiments: Experiments = Experiments() - self.analysis: Analysis = Analysis(self) - self.summary: Summary = Summary(self) - self._saved: bool = False - self._varname: str = varname() + self.sample_models = SampleModels() + self.experiments = Experiments() + self.plotter = Plotter() + self.analysis = Analysis(self) + self.summary = Summary(self) + self._saved = False + self._varname = varname() @property def name(self) -> str: @@ -233,4 +236,51 @@ def set_sample_models(self, sample_models: SampleModels) -> None: def set_experiments(self, experiments: Experiments) -> None: """Attach a collection of experiments to the project.""" - self.experiments = experiments \ No newline at end of file + self.experiments = experiments + + # ------------------------------------------ + # Plotting + # ------------------------------------------ + + def plot_meas(self, + expt_name, + x_min=None, + x_max=None): + experiment = self.experiments[expt_name] + pattern = experiment.datastore.pattern + expt_type = experiment.type + self.plotter.plot_meas(pattern, + expt_name, + expt_type, + x_min=x_min, + x_max=x_max) + + def plot_calc(self, + expt_name, + x_min=None, + x_max=None): + self.analysis.calculate_pattern(expt_name) # Recalculate pattern + experiment = self.experiments[expt_name] + pattern = experiment.datastore.pattern + expt_type = experiment.type + self.plotter.plot_calc(pattern, + expt_name, + expt_type, + x_min=x_min, + x_max=x_max) + + def plot_meas_vs_calc(self, + expt_name, + x_min=None, + x_max=None, + show_residual=False): + self.analysis.calculate_pattern(expt_name) # Recalculate pattern + experiment = self.experiments[expt_name] + pattern = experiment.datastore.pattern + expt_type = experiment.type + self.plotter.plot_meas_vs_calc(pattern, + expt_name, + expt_type, + x_min=x_min, + x_max=x_max, + show_residual=show_residual) \ No newline at end of file diff --git a/src/easydiffraction/summary.py b/src/easydiffraction/summary.py index d3906476..3701f311 100644 --- a/src/easydiffraction/summary.py +++ b/src/easydiffraction/summary.py @@ -16,14 +16,14 @@ class Summary: about the fitted model, experiments, and analysis results. """ - def __init__(self, project: Project) -> None: + def __init__(self, project) -> None: """ Initialize the summary with a reference to the project. Args: project: The Project instance this summary belongs to. """ - self.project: Project = project + self.project = project # ------------------------------------------ # Report Generation @@ -90,27 +90,33 @@ def show_report(self) -> None: print(paragraph("Experiment type")) print(f'{expt.type.sample_form.value}, {expt.type.radiation_probe.value}, {expt.type.beam_mode.value}') - print(paragraph("Wavelength")) - print(expt.instrument.setup_wavelength.value) - - print(paragraph("2ΞΈ offset")) - print(expt.instrument.calib_twotheta_offset.value) - - print(paragraph("Profile type")) - print(expt.peak_profile_type) - - print(paragraph("Peak broadening (Gaussian)")) - print(tabulate([ - ["U", expt.peak.broad_gauss_u.value], - ["V", expt.peak.broad_gauss_v.value], - ["W", expt.peak.broad_gauss_w.value] - ], headers=["Parameter", "Value"], tablefmt="fancy_outline")) - - print(paragraph("Peak broadening (Lorentzian)")) - print(tabulate([ - ["X", expt.peak.broad_lorentz_x.value], - ["Y", expt.peak.broad_lorentz_y.value] - ], headers=["Parameter", "Value"], tablefmt="fancy_outline")) + if hasattr(expt, 'instrument'): + if hasattr(expt.instrument, 'setup_wavelength'): + print(paragraph("Wavelength")) + print(expt.instrument.setup_wavelength.value) + if hasattr(expt.instrument, 'calib_twotheta_offset'): + print(paragraph("2ΞΈ offset")) + print(expt.instrument.calib_twotheta_offset.value) + + if hasattr(expt, 'peak_profile_type'): + print(paragraph("Profile type")) + print(expt.peak_profile_type) + + if hasattr(expt, 'peak'): + if hasattr(expt.peak, 'broad_gauss_u'): + print(paragraph("Peak broadening (Gaussian)")) + print(tabulate([ + ["U", expt.peak.broad_gauss_u.value], + ["V", expt.peak.broad_gauss_v.value], + ["W", expt.peak.broad_gauss_w.value] + ], headers=["Parameter", "Value"], tablefmt="fancy_outline")) + + if hasattr(expt.peak, 'broad_lorentz_x'): + print(paragraph("Peak broadening (Lorentzian)")) + print(tabulate([ + ["X", expt.peak.broad_lorentz_x.value], + ["Y", expt.peak.broad_lorentz_y.value] + ], headers=["Parameter", "Value"], tablefmt="fancy_outline")) # ------------------------------------------ print(section("Fitting")) diff --git a/src/easydiffraction/utils/chart_plotter.py b/src/easydiffraction/utils/chart_plotter.py deleted file mode 100644 index aac4c165..00000000 --- a/src/easydiffraction/utils/chart_plotter.py +++ /dev/null @@ -1,79 +0,0 @@ -import asciichartpy -import numpy as np - -DEFAULT_HEIGHT = 9 -DEFAULT_COLORS = { - 'meas': asciichartpy.blue, - 'calc': asciichartpy.red, - 'residual': asciichartpy.green -} - -class ChartPlotter: - def __init__(self, height=DEFAULT_HEIGHT): - self.height = height - - def plot(self, y_values_list, x_values=None, x_min=None, x_max=None, title='', labels=None): - """ - General-purpose plotting for one or more curves. - """ - - # Always work with a list of series - if not isinstance(y_values_list, list) or not isinstance(y_values_list[0], (list, tuple, np.ndarray)): - y_values_list = [y_values_list] - - # Convert to numpy arrays for easy filtering - y_values_list = [np.array(series) for series in y_values_list] - - if x_values is not None: - x_values = np.array(x_values) - - # Validate lengths - for series in y_values_list: - if len(series) != len(x_values): - raise ValueError(f"x_values and y_values must be the same length. x: {len(x_values)}, y: {len(series)}") - - # Apply x_min/x_max filtering - if x_min is not None and x_max is not None: - mask = (x_values >= x_min) & (x_values <= x_max) - if not np.any(mask): - raise ValueError(f"No x values found between {x_min} and {x_max}") - - x_filtered = x_values[mask] - filtered_series = [series[mask].tolist() for series in y_values_list] - else: - x_filtered = x_values - filtered_series = [series.tolist() for series in y_values_list] - - else: - # No x-values at all - filtered_series = [series.tolist() for series in y_values_list] - x_filtered = None # Optional, in case you do x-axis ticks elsewhere - - # Configure colors - if labels: - colors = [DEFAULT_COLORS.get(label, None) for label in labels] - else: - colors = [] - - config = { - 'height': self.height, - 'colors': colors - } - - # Draw the chart - chart = asciichartpy.plot(filtered_series, config) - - # Print title - print(f"{title}") - print(f"Displaying data for selected x-range from {x_filtered[0]} to {x_filtered[-1]} ({np.sum(mask)} data points)") - - # Print legends if labels are present - if labels: - legend_str = " | ".join([ - f"{DEFAULT_COLORS[label]}────{asciichartpy.reset} {label.capitalize()}" - for label in labels - ]) - print(f"Legend: {legend_str}") - - # Print chart - print(chart) diff --git a/tests/functional_tests/fitting/test_fit-with-constraints.py b/tests/functional_tests/fitting/test_fit-with-constraints.py index 53434925..0c987c46 100644 --- a/tests/functional_tests/fitting/test_fit-with-constraints.py +++ b/tests/functional_tests/fitting/test_fit-with-constraints.py @@ -66,7 +66,7 @@ def test_single_fit_neutron_pd_cwl_lbco_with_constraints() -> None: project.analysis.fit_mode = 'single' # Default # Compare measured and calculated patterns - project.analysis.show_meas_vs_calc_chart('hrpt', 65, 68) + project.plot_meas_vs_calc('hrpt', 65, 68) # ------------ 1st fitting ------------ diff --git a/tests/functional_tests/fitting/test_fit-with-symmetry.py b/tests/functional_tests/fitting/test_fit-with-symmetry.py index 1f693bfa..bfa032df 100644 --- a/tests/functional_tests/fitting/test_fit-with-symmetry.py +++ b/tests/functional_tests/fitting/test_fit-with-symmetry.py @@ -54,7 +54,7 @@ def test_fit_neutron_pd_cwl_hs() -> None: project.analysis.current_minimizer = 'lmfit (leastsq)' # Compare measured and calculated patterns - project.analysis.show_meas_vs_calc_chart('hrpt', 48, 51) + project.plot_meas_vs_calc('hrpt', 48, 51) # ------------ 1st fitting ------------ @@ -67,7 +67,7 @@ def test_fit_neutron_pd_cwl_hs() -> None: # Start fitting project.analysis.fit() - project.analysis.show_meas_vs_calc_chart('hrpt', 48, 51) + project.plot_meas_vs_calc('hrpt', 48, 51) # Compare fit quality assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 51.57, decimal=1) @@ -85,7 +85,7 @@ def test_fit_neutron_pd_cwl_hs() -> None: # Start fitting project.analysis.fit() - project.analysis.show_meas_vs_calc_chart('hrpt', 48, 51) + project.plot_meas_vs_calc('hrpt', 48, 51) # Compare fit quality assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 12.41, decimal=1) @@ -102,7 +102,7 @@ def test_fit_neutron_pd_cwl_hs() -> None: # Start fitting project.analysis.fit() - project.analysis.show_meas_vs_calc_chart('hrpt', 48, 51) + project.plot_meas_vs_calc('hrpt', 48, 51) # Compare fit quality assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 4.34, decimal=1) @@ -120,7 +120,7 @@ def test_fit_neutron_pd_cwl_hs() -> None: # Start fitting project.analysis.fit() project.analysis.show_fittable_params() - project.analysis.show_meas_vs_calc_chart('hrpt', 48, 51, show_residual=True) + project.plot_meas_vs_calc('hrpt', 48, 51, show_residual=True) # Compare fit quality assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 2.11, decimal=1) diff --git a/tests/functional_tests/fitting/test_joint-fit.py b/tests/functional_tests/fitting/test_joint-fit.py index 9c171cc1..f7c79f4b 100644 --- a/tests/functional_tests/fitting/test_joint-fit.py +++ b/tests/functional_tests/fitting/test_joint-fit.py @@ -304,8 +304,8 @@ def test_basic_usage_joint_fit_neutron_xray_pd_cwl_pbso4() -> None: project.experiments.show_names() # Show measured data - project.experiments['npd'].show_meas_chart(x_min=62, x_max=66) - project.experiments['xrd'].show_meas_chart(x_min=26, x_max=28) + project.plot_meas(expt_name='npd', x_min=62, x_max=66) + project.plot_meas(expt_name='xrd', x_min=26, x_max=28) # Modify experimental parameters for the neutron diffraction experiment project.experiments['npd'].instrument.setup_wavelength = 1.91 @@ -355,12 +355,12 @@ def test_basic_usage_joint_fit_neutron_xray_pd_cwl_pbso4() -> None: #project.analysis.current_calculator = 'crysfml' print(ed.section('Show calculated data')) - project.analysis.show_calc_chart(expt_name='npd', x_min=62, x_max=66) - project.analysis.show_calc_chart(expt_name='xrd', x_min=26, x_max=28) + project.plot_calc(expt_name='npd', x_min=62, x_max=66) + project.plot_calc(expt_name='xrd', x_min=26, x_max=28) print(ed.section('Show calculated vs measured data')) - project.analysis.show_meas_vs_calc_chart(expt_name='npd', x_min=62, x_max=66) - project.analysis.show_meas_vs_calc_chart(expt_name='xrd', x_min=26, x_max=28) + project.plot_meas_vs_calc(expt_name='npd', x_min=62, x_max=66) + project.plot_meas_vs_calc(expt_name='xrd', x_min=26, x_max=28) # The following background represents the baseline noise in the diffraction data. @@ -395,8 +395,8 @@ def test_basic_usage_joint_fit_neutron_xray_pd_cwl_pbso4() -> None: project.experiments['xrd'].show_as_cif() print(ed.section('Show data chart including a background')) - project.analysis.show_meas_vs_calc_chart(expt_name='npd', x_min=62, x_max=66) - project.analysis.show_meas_vs_calc_chart(expt_name='xrd', x_min=26, x_max=28) + project.plot_meas_vs_calc(expt_name='npd', x_min=62, x_max=66) + project.plot_meas_vs_calc(expt_name='xrd', x_min=26, x_max=28) # 1. All parameters include both # * Descriptors (not subject to fitting), such as space group names, etc. @@ -445,8 +445,8 @@ def test_basic_usage_joint_fit_neutron_xray_pd_cwl_pbso4() -> None: assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 40.18, decimal=1) print(ed.section('Show data charts after fitting')) - project.analysis.show_meas_vs_calc_chart(expt_name='npd', x_min=62, x_max=66) - project.analysis.show_meas_vs_calc_chart(expt_name='xrd', x_min=26, x_max=28) + project.plot_meas_vs_calc(expt_name='npd', x_min=62, x_max=66) + project.plot_meas_vs_calc(expt_name='xrd', x_min=26, x_max=28) print(ed.section('Change minimizer')) project.analysis.show_available_minimizers() @@ -459,8 +459,8 @@ def test_basic_usage_joint_fit_neutron_xray_pd_cwl_pbso4() -> None: assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 40.18, decimal=1) print(ed.section('Show data charts after 2nd fitting')) - project.analysis.show_meas_vs_calc_chart(expt_name='npd', x_min=62, x_max=66, show_residual=True) - project.analysis.show_meas_vs_calc_chart(expt_name='xrd', x_min=26, x_max=28, show_residual=True) + project.plot_meas_vs_calc(expt_name='npd', x_min=62, x_max=66, show_residual=True) + project.plot_meas_vs_calc(expt_name='xrd', x_min=26, x_max=28, show_residual=True) print(ed.section('Change calculator')) project.analysis.show_supported_calculators() @@ -473,8 +473,8 @@ def test_basic_usage_joint_fit_neutron_xray_pd_cwl_pbso4() -> None: assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 40.18, decimal=1) print(ed.section('Show data charts after 3rd fitting')) - project.analysis.show_meas_vs_calc_chart(expt_name='npd', x_min=62, x_max=66, show_residual=True) - project.analysis.show_meas_vs_calc_chart(expt_name='xrd', x_min=26, x_max=28, show_residual=True) + project.plot_meas_vs_calc(expt_name='npd', x_min=62, x_max=66, show_residual=True) + project.plot_meas_vs_calc(expt_name='xrd', x_min=26, x_max=28, show_residual=True) print(ed.section('Change fit mode')) project.analysis.show_available_fit_modes() @@ -493,8 +493,8 @@ def test_basic_usage_joint_fit_neutron_xray_pd_cwl_pbso4() -> None: assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 30.43, decimal=1) print(ed.section('Show data charts after 4th fitting')) - project.analysis.show_meas_vs_calc_chart(expt_name='npd', x_min=62, x_max=66, show_residual=True) - project.analysis.show_meas_vs_calc_chart(expt_name='xrd', x_min=26, x_max=28, show_residual=True) + project.plot_meas_vs_calc(expt_name='npd', x_min=62, x_max=66, show_residual=True) + project.plot_meas_vs_calc(expt_name='xrd', x_min=26, x_max=28, show_residual=True) # Show analysis as CIF project.analysis.show_as_cif() diff --git a/tests/functional_tests/fitting/test_single-fit.py b/tests/functional_tests/fitting/test_single-fit.py index 27617e09..a0fcd3ec 100644 --- a/tests/functional_tests/fitting/test_single-fit.py +++ b/tests/functional_tests/fitting/test_single-fit.py @@ -5,6 +5,7 @@ SampleModel, Experiment ) +import easydiffraction as ed def test_single_fit_neutron_pd_cwl_lbco() -> None: @@ -30,8 +31,6 @@ def test_single_fit_neutron_pd_cwl_lbco() -> None: expt.linked_phases.add('lbco', scale=5.0) expt.background.add(x=10, y=170) expt.background.add(x=165, y=170) - #expt.background.add(x=10, y=168.345) - #expt.background.add(x=165, y=175.688) expt.show_as_cif() # Create project and add sample model and experiments @@ -45,7 +44,7 @@ def test_single_fit_neutron_pd_cwl_lbco() -> None: project.analysis.current_minimizer = 'lmfit (leastsq)' # Compare measured and calculated patterns - project.analysis.show_meas_vs_calc_chart('hrpt', 65, 68) + project.plot_meas_vs_calc('hrpt', 65, 68) # ------------ 1st fitting ------------ @@ -59,7 +58,7 @@ def test_single_fit_neutron_pd_cwl_lbco() -> None: # Start fitting project.analysis.fit() - project.analysis.show_meas_vs_calc_chart('hrpt', 65, 68) + project.plot_meas_vs_calc('hrpt', 65, 68) # Compare fit quality assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 5.79, decimal=1) @@ -75,7 +74,7 @@ def test_single_fit_neutron_pd_cwl_lbco() -> None: # Start fitting project.analysis.fit() - project.analysis.show_meas_vs_calc_chart('hrpt', 65, 68) + project.plot_meas_vs_calc('hrpt', 65, 68) # Compare fit quality assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 4.41, decimal=1) @@ -91,8 +90,8 @@ def test_single_fit_neutron_pd_cwl_lbco() -> None: # Start fitting project.analysis.fit() - project.analysis.show_meas_vs_calc_chart('hrpt', 65, 68, show_residual=True) - project.analysis.show_meas_vs_calc_chart('hrpt', 38, 41, show_residual=True) + project.plot_meas_vs_calc('hrpt', 65, 68, show_residual=True) + project.plot_meas_vs_calc('hrpt', 38, 41, show_residual=True) # Compare fit quality assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 1.3, decimal=1) @@ -138,7 +137,7 @@ def test_single_fit_neutron_pd_tof_si() -> None: project.analysis.current_minimizer = 'lmfit (leastsq)' # Compare measured and calculated patterns - project.analysis.show_meas_vs_calc_chart('sepd', 23200, 23700) + project.plot_meas_vs_calc('sepd', 23200, 23700) # ------------ 1st fitting ------------ @@ -150,7 +149,7 @@ def test_single_fit_neutron_pd_tof_si() -> None: # Start fitting project.analysis.fit() - project.analysis.show_meas_vs_calc_chart('sepd', 23200, 23700) + project.plot_meas_vs_calc('sepd', 23200, 23700) # Compare fit quality assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 66.72, decimal=1) @@ -164,7 +163,7 @@ def test_single_fit_neutron_pd_tof_si() -> None: # Start fitting project.analysis.fit() - project.analysis.show_meas_vs_calc_chart('sepd', 23200, 23700, show_residual=True) + project.plot_meas_vs_calc('sepd', 23200, 23700, show_residual=True) # Compare fit quality assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 3.38, decimal=1) @@ -183,7 +182,7 @@ def test_single_fit_neutron_pd_tof_si() -> None: # Start fitting project.analysis.fit() - project.analysis.show_meas_vs_calc_chart('sepd', 23200, 23700, show_residual=True) + project.plot_meas_vs_calc('sepd', 23200, 23700, show_residual=True) # Compare fit quality assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 3.21, decimal=1) @@ -196,7 +195,7 @@ def test_single_fit_neutron_pd_tof_si() -> None: # Start fitting project.analysis.fit() - project.analysis.show_meas_vs_calc_chart('sepd', 23200, 23700, show_residual=True) + project.plot_meas_vs_calc('sepd', 23200, 23700, show_residual=True) # Compare fit quality assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 3.19, decimal=1) @@ -276,7 +275,7 @@ def test_single_fit_neutron_pd_tof_ncaf() -> None: project.analysis.current_minimizer = 'lmfit (leastsq)' # Compare measured and calculated patterns - project.analysis.show_meas_vs_calc_chart('wish', 37000, 40000) + project.plot_meas_vs_calc('wish', 37000, 40000) # ------------ 1st fitting ------------ @@ -288,7 +287,7 @@ def test_single_fit_neutron_pd_tof_ncaf() -> None: # Start fitting project.analysis.fit() - project.analysis.show_meas_vs_calc_chart('wish', 37000, 40000) + project.plot_meas_vs_calc('wish', 37000, 40000) # Compare fit quality assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 78.40, decimal=1) @@ -304,13 +303,246 @@ def test_single_fit_neutron_pd_tof_ncaf() -> None: # Start fitting project.analysis.fit() - project.analysis.show_meas_vs_calc_chart('wish', 37000, 40000, show_residual=True) + project.plot_meas_vs_calc('wish', 37000, 40000, show_residual=True) # Compare fit quality assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 15.59, decimal=1) +def test_single_fit_pdf_xray_pd_cw_nacl() -> None: + print(ed.chapter('Step 1: Create a Project')) + + # Create a new project + project = ed.Project(name='PDF_refinement') + + # Define project info + project.info.title = 'PDF refinement of Ni from total neutron diffraction' + project.info.description = '''This project demonstrates simple refinement of + neutron diffraction data, measured using constant wavelength instruments. + The objective is to fit the pair-distribution function of NaCl.''' + + # Show project metadata + project.info.show_as_cif() + + print(ed.chapter('Step 2: Add Sample Model')) + + project.sample_models.add(name='nacl') + + print(ed.section('Modify sample model parameters')) + + project.sample_models['nacl'].space_group.name_h_m = 'F m -3 m' + project.sample_models['nacl'].space_group.it_coordinate_system_code = '1' + + project.sample_models['nacl'].cell.length_a = 5.62 + + project.sample_models['nacl'].atom_sites.add(label='Na', + type_symbol='Na', + fract_x=0, + fract_y=0, + fract_z=0, + wyckoff_letter='a', + b_iso=1.0) + project.sample_models['nacl'].atom_sites.add(label='Cl', + type_symbol='Cl', + fract_x=0.5, + fract_y=0.5, + fract_z=0.5, + wyckoff_letter='b', + b_iso=1.0) + + print(ed.section('Show sample model as CIF')) + project.sample_models['nacl'].show_as_cif() + + print(ed.chapter('Step 3: Add Experiments (Instrument models and measured data)')) + + # Load measured data and create a new experiment + project.experiments.add(name='xray_pdf', + sample_form='powder', + beam_mode='constant wavelength', + radiation_probe='xray', + scattering_type='total', + data_path='examples/data/NaCl.gr') + + print(ed.section('Setup data plotter')) + project.plotter.show_config() + project.plotter.show_supported_engines() + # project.plotter.engine = 'plotly' + project.plotter.x_min = 3.5 + project.plotter.x_max = 4.5 + + print(ed.section('Show measured data')) + project.plot_meas(expt_name='xray_pdf') + + print(ed.section('Modify experimental parameters')) + + # Peak profile parameters + project.experiments['xray_pdf'].show_supported_peak_profile_types() + project.experiments['xray_pdf'].show_current_peak_profile_type() + project.experiments['xray_pdf'].peak_profile_type = 'gaussian-damped-sinc' + project.experiments['xray_pdf'].peak.damp_q = 0.03 + project.experiments['xray_pdf'].peak.broad_q = 0 + project.experiments['xray_pdf'].peak.cutoff_q = 21 + project.experiments['xray_pdf'].peak.sharp_delta_1 = 0 + project.experiments['xray_pdf'].peak.sharp_delta_2 = 5 + project.experiments['xray_pdf'].peak.damp_particle_diameter = 0 + + # Link sample model (defined in the previous step) to the experiment + project.experiments['xray_pdf'].linked_phases.add(id='nacl', scale=1.0) + + # Show experiment as CIF + project.experiments['xray_pdf'].show_as_cif() + + print(ed.chapter('Step 4: Analysis')) + + print(ed.section('Set calculator')) + project.analysis.show_supported_calculators() # Need to hide the ones not suitable for PDF + project.analysis.show_current_calculator() + project.analysis.current_calculator = 'pdffit' + + print(ed.section('Show calculated data')) + project.plot_calc(expt_name='xray_pdf') + + print(ed.section('Show calculated vs measured data')) + project.plot_meas_vs_calc(expt_name='xray_pdf', show_residual=True) + + print(ed.section('Show all parameters')) + project.analysis.show_all_params() + + print(ed.section('Show all fittable parameters')) + project.analysis.show_fittable_params() + + print(ed.section('Show only free parameters')) + project.analysis.show_free_params() + + print(ed.section('Show how to access parameters in the code')) + project.analysis.how_to_access_parameters(show_description=False) + + print(ed.section('Select specific parameters for fitting')) + # Sample model parameters + project.sample_models['nacl'].cell.length_a.free = True + project.sample_models['nacl'].atom_sites['Na'].b_iso.free = True + project.sample_models['nacl'].atom_sites['Cl'].b_iso.free = True + # Experimental parameters + project.experiments['xray_pdf'].linked_phases['nacl'].scale.free = True + project.experiments['xray_pdf'].peak.damp_q.free = True + project.experiments['xray_pdf'].peak.sharp_delta_2.free = True + # Show free parameters after selection + project.analysis.show_free_params() + + print(ed.section('Start fitting')) + project.analysis.fit() + + print(ed.section('Show data charts after fitting')) + project.plot_meas_vs_calc(expt_name='xray_pdf', show_residual=True) + + # Show analysis as CIF + project.analysis.show_as_cif() + + print(ed.chapter('Step 5: Summary')) + project.summary.show_report() + + # Compare fit quality + assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 1.48, decimal=2) + + +def test_single_fit_pdf_neutron_pd_cw_ni(): + project = ed.Project() + + # Set sample model + project.sample_models.add(name='ni') + project.sample_models['ni'].space_group.name_h_m.value = 'F m -3 m' + project.sample_models['ni'].space_group.it_coordinate_system_code = '1' + project.sample_models['ni'].cell.length_a = 3.52387 + project.sample_models['ni'].atom_sites.add(label='Ni', + type_symbol='Ni', + fract_x=0., + fract_y=0., + fract_z=0., + wyckoff_letter='a', + b_iso=0.5) + + # Set experiment + # Data from https://github.com/diffpy/cmi_exchange/blob/main/cmi_scripts/fitNiPDF/ni-q27r100-neutron.gr + project.experiments.add(name='pdf', + sample_form='powder', + beam_mode='constant wavelength', + radiation_probe='neutron', + scattering_type='total', + data_path='examples/data/ni-q27r100-neutron_from-2.gr') + project.experiments['pdf'].linked_phases.add(id='ni', scale=1.) + project.experiments['pdf'].peak.damp_q = 0 + project.experiments['pdf'].peak.broad_q = 0.03 + project.experiments['pdf'].peak.cutoff_q = 27.0 + project.experiments['pdf'].peak.sharp_delta_1 = 0.0 + project.experiments['pdf'].peak.sharp_delta_2 = 2.0 + project.experiments['pdf'].peak.damp_particle_diameter = 0 + + project.sample_models['ni'].cell.length_a.free = True + project.sample_models['ni'].atom_sites['Ni'].b_iso.free = True + project.experiments['pdf'].linked_phases['ni'].scale.free = True + project.experiments['pdf'].peak.broad_q.free = True + project.experiments['pdf'].peak.sharp_delta_2.free = True + + project.analysis.current_calculator = 'pdffit' + project.analysis.fit() + + assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 207.1, decimal=1) + + +def test_single_fit_pdf_neutron_pd_tof_si(): + project = ed.Project() + + # Set sample model + project.sample_models.add(name='si') + sample_model = project.sample_models['si'] + sample_model.space_group.name_h_m.value = 'F d -3 m' + sample_model.space_group.it_coordinate_system_code = '1' + sample_model.cell.length_a = 5.43146 + sample_model.atom_sites.add(label='Si', + type_symbol='Si', + fract_x=0, + fract_y=0, + fract_z=0, + wyckoff_letter='a', + b_iso=0.5) + + # Set experiment + project.experiments.add(name='nomad', + sample_form='powder', + beam_mode='time-of-flight', + radiation_probe='neutron', + scattering_type='total', + data_path='examples/data/NOM_9999_Si_640g_PAC_50_ff_ftfrgr_up-to-50.gr') + experiment = project.experiments['nomad'] + experiment.linked_phases.add(id='si', scale=1.) + experiment.peak.damp_q = 0.02 + experiment.peak.broad_q = 0.03 + experiment.peak.cutoff_q = 35.0 + experiment.peak.sharp_delta_1 = 0.0 + experiment.peak.sharp_delta_2 = 4.0 + experiment.peak.damp_particle_diameter = 0 + + # Select fitting parameters + project.sample_models['si'].cell.length_a.free = True + project.sample_models['si'].atom_sites['Si'].b_iso.free = True + experiment.linked_phases['si'].scale.free = True + experiment.peak.damp_q.free = True + experiment.peak.broad_q.free = True + experiment.peak.sharp_delta_1.free = True + experiment.peak.sharp_delta_2.free = True + + # Fit + project.analysis.current_calculator = 'pdffit' + project.analysis.fit() + + # Compare fit quality + assert_almost_equal(project.analysis.fit_results.reduced_chi_square, 170.54, decimal=1) + + if __name__ == '__main__': test_single_fit_neutron_pd_cwl_lbco() #test_single_fit_neutron_pd_tof_si() - #test_single_fit_neutron_pd_tof_ncaf() \ No newline at end of file + #test_single_fit_neutron_pd_tof_ncaf() + #test_single_fit_pdf_xray_pd_cw_nacl() + #test_single_fit_pdf_neutron_pd_cw_ni() + #test_single_fit_pdf_neutron_pd_tof_si() \ No newline at end of file diff --git a/tests/unit_tests/experiments/components/test_experiment_type.py b/tests/unit_tests/experiments/components/test_experiment_type.py index a79c2d79..eb334dca 100644 --- a/tests/unit_tests/experiments/components/test_experiment_type.py +++ b/tests/unit_tests/experiments/components/test_experiment_type.py @@ -7,7 +7,8 @@ def test_experiment_type_initialization(): experiment_type = ExperimentType( sample_form="powder", beam_mode="CW", - radiation_probe="neutron" + radiation_probe="neutron", + scattering_type="bragg" ) assert isinstance(experiment_type.sample_form, Descriptor) @@ -30,7 +31,8 @@ def test_experiment_type_properties(): experiment_type = ExperimentType( sample_form="single_crystal", beam_mode="TOF", - radiation_probe="x-ray" + radiation_probe="x-ray", + scattering_type="bragg" ) assert experiment_type.category_key == "expt_type" @@ -45,7 +47,8 @@ def no_test_experiment_type_locking_attributes(): experiment_type = ExperimentType( sample_form="powder", beam_mode="CW", - radiation_probe="neutron" + radiation_probe="neutron", + scattering_type="bragg" ) experiment_type._locked = True # Disallow adding new attributes experiment_type.new_attribute = "value" diff --git a/tests/unit_tests/experiments/components/test_peak.py b/tests/unit_tests/experiments/components/test_peak.py index de4dbb6c..db717279 100644 --- a/tests/unit_tests/experiments/components/test_peak.py +++ b/tests/unit_tests/experiments/components/test_peak.py @@ -142,5 +142,5 @@ def test_peak_factory_create_invalid_beam_mode(): def test_peak_factory_create_invalid_profile_type(): - with pytest.raises(ValueError, match="Unsupported profile type 'invalid' for mode 'constant wavelength'.*"): + with pytest.raises(ValueError, match="Unsupported profile type 'invalid' for beam mode 'constant wavelength'.*"): PeakFactory.create(beam_mode="constant wavelength", profile_type="invalid") diff --git a/tests/unit_tests/experiments/test_experiment.py b/tests/unit_tests/experiments/test_experiment.py index e7c2be27..93276782 100644 --- a/tests/unit_tests/experiments/test_experiment.py +++ b/tests/unit_tests/experiments/test_experiment.py @@ -13,7 +13,8 @@ from easydiffraction.core.constants import ( DEFAULT_SAMPLE_FORM, DEFAULT_BEAM_MODE, - DEFAULT_RADIATION_PROBE + DEFAULT_RADIATION_PROBE, + DEFAULT_SCATTERING_TYPE ) @@ -22,7 +23,8 @@ def expt_type(): return ExperimentType( sample_form=DEFAULT_SAMPLE_FORM, beam_mode=DEFAULT_BEAM_MODE, - radiation_probe="xray" + radiation_probe='xray', + scattering_type='bragg' ) @@ -53,8 +55,9 @@ def test_powder_experiment_initialization(expt_type): experiment = PowderExperiment(name="PowderTest", type=expt_type) assert experiment.name == "PowderTest" assert experiment.type == expt_type - assert experiment.peak is not None assert experiment.background is not None + assert experiment.peak is not None + assert experiment.linked_phases is not None def test_powder_experiment_load_ascii_data(expt_type): @@ -69,16 +72,6 @@ def test_powder_experiment_load_ascii_data(expt_type): assert np.array_equal(experiment.datastore.pattern.meas_su, mock_data[:, 2]) -def test_powder_experiment_show_meas_chart(expt_type): - experiment = PowderExperiment(name="PowderTest", type=expt_type) - experiment.datastore = MagicMock() - experiment.datastore.pattern.x = [1, 2, 3] - experiment.datastore.pattern.meas = [10, 20, 30] - with patch("easydiffraction.utils.chart_plotter.ChartPlotter.plot") as mock_plot: - experiment.show_meas_chart() - mock_plot.assert_called_once() - - def test_single_crystal_experiment_initialization(expt_type): experiment = ConcreteSingleCrystalExperiment(name="SingleCrystalTest", type=expt_type) assert experiment.name == "SingleCrystalTest" @@ -99,6 +92,7 @@ def test_experiment_factory_create_powder(): sample_form="powder", beam_mode=DEFAULT_BEAM_MODE, radiation_probe=DEFAULT_RADIATION_PROBE, + scattering_type=DEFAULT_SCATTERING_TYPE ) assert isinstance(experiment, PowderExperiment) assert experiment.name == "PowderTest"