@@ -91,7 +91,7 @@ The status icons:
9191
9292## 1. Structure Model
9393
94- ### 1.1 Crystal Structure
94+ ### 1.1. Crystal Structure
9595
9696#### Space Group
9797
@@ -154,7 +154,7 @@ The status icons:
154154
155155---
156156
157- ### 1.2 Magnetic Structure
157+ ### 1.2. Magnetic Structure
158158
159159Magnetic structure refinement is an ** epic** (one row per area for now).
160160
@@ -191,7 +191,7 @@ Magnetic structure refinement is an **epic** (one row per area for now).
191191
192192### 2.1. Powder Diffraction
193193
194- #### 2.1.1. Common features
194+ #### Common features
195195
196196##### Linked Phases
197197
@@ -213,7 +213,7 @@ Magnetic structure refinement is an **epic** (one row per area for now).
213213
214214</div >
215215
216- #### 2.1.2. Standard Bragg diffraction
216+ #### Standard Bragg diffraction
217217
218218##### Fitting Methods
219219
@@ -255,14 +255,14 @@ calculated pattern; the engine is not involved.
255255
256256<div class =" ed-matrix " markdown =" 1 " >
257257
258- | Feature | LIB | CLI | APP |
259- | -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | ----------------------- | ------------------ | ------------------ |
260- | Wavelength: _ λ_ <br />- :white_check_mark : ` cryspy ` <br />- :white_check_mark : ` crysfml ` <br />- :material-link-variant: ` FullProf ` "Lambda1" | :white_check_mark : | :white_check_mark : | :white_check_mark : |
261- | Second wavelength: _ λ₂, I₂/I₁ ratio_ <br />- :white_check_mark : ` easydiffraction ` (Kα₁/Kα₂ doublet; engine run twice) [ :material-check-decagram:] ( ../verification/pd-xray-cwl_LiF_doublet.ipynb ) <br />- :material-cancel: ` cryspy ` <br />- :construction : ` crysfml ` <br />- :material-link-variant: ` FullProf ` "Lambda2, Ratio" | :construction : | :construction : | :date : |
262- | 2θ offset<br />- :white_check_mark : ` easydiffraction ` <br />- :material-link-variant: ` FullProf ` "Zero" | :white_check_mark : | :white_check_mark : | :white_check_mark : |
263- | Sample displacement and transparency corrections<br />- :white_check_mark : ` cryspy ` [ :material-check-decagram:] ( ../verification/pd-neut-cwl_LaB6_sycos-sysin.ipynb ) <br />- :date : ` crysfml ` <br />- :material-link-variant: ` FullProf ` "SyCos, SySin" | :ballot_box_with_check : | :white_check_mark : | :date : |
264- | Absorption correction (cylinder, Hewat)<br />- :white_check_mark : ` easydiffraction ` [ :material-check-decagram:] ( ../verification/pd-neut-cwl_LaB6_absorption.ipynb ) <br />- :material-link-variant: ` FullProf ` "muR" | :white_check_mark : | :white_check_mark : | :date : |
265- | X-ray Lorentz-polarization correction: _ polarization coefficient, monochromator 2θ_ <br />- :white_check_mark : ` cryspy ` [ :material-check-decagram:] ( ../verification/pd-xray-cwl_LiF_single_polarization.ipynb ) <br />- :white_check_mark : ` easydiffraction ` (for ` crysfml ` )<br />- :material-link-variant: ` FullProf ` "Cthm, Rpolarz" | :white_check_mark : | :white_check_mark : | :date : |
258+ | Feature | LIB | CLI | APP |
259+ | -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | ----------------------- | ----------------------- | ------------------ |
260+ | Wavelength: _ λ_ <br />- :white_check_mark : ` cryspy ` <br />- :white_check_mark : ` crysfml ` <br />- :material-link-variant: ` FullProf ` "Lambda1" | :white_check_mark : | :white_check_mark : | :white_check_mark : |
261+ | Second wavelength: _ λ₂, I₂/I₁ ratio_ <br />- :white_check_mark : ` easydiffraction ` (Kα₁/Kα₂ doublet; engine run twice) [ :material-check-decagram:] ( ../verification/pd-xray-cwl_LiF_doublet.ipynb ) <br />- :material-cancel: ` cryspy ` <br />- :construction : ` crysfml ` <br />- :material-link-variant: ` FullProf ` "Lambda2, Ratio" | :ballot_box_with_check : | :ballot_box_with_check : | :date : |
262+ | 2θ offset<br />- :white_check_mark : ` easydiffraction ` <br />- :material-link-variant: ` FullProf ` "Zero" | :white_check_mark : | :white_check_mark : | :white_check_mark : |
263+ | Sample displacement and transparency corrections<br />- :white_check_mark : ` cryspy ` [ :material-check-decagram:] ( ../verification/pd-neut-cwl_LaB6_sycos-sysin.ipynb ) <br />- :date : ` crysfml ` <br />- :material-link-variant: ` FullProf ` "SyCos, SySin" | :ballot_box_with_check : | :white_check_mark : | :date : |
264+ | Absorption correction (cylinder, Hewat)<br />- :white_check_mark : ` easydiffraction ` [ :material-check-decagram:] ( ../verification/pd-neut-cwl_LaB6_absorption.ipynb ) <br />- :material-link-variant: ` FullProf ` "muR" | :white_check_mark : | :white_check_mark : | :date : |
265+ | X-ray Lorentz-polarization correction: _ polarization coefficient, monochromator 2θ_ <br />- :white_check_mark : ` cryspy ` [ :material-check-decagram:] ( ../verification/pd-xray-cwl_LiF_single_polarization.ipynb ) <br />- :white_check_mark : ` easydiffraction ` (for ` crysfml ` )<br />- :material-link-variant: ` FullProf ` "Cthm, Rpolarz" | :white_check_mark : | :white_check_mark : | :date : |
266266
267267</div >
268268
@@ -290,8 +290,8 @@ calculated pattern; the engine is not involved.
290290| Feature | LIB | CLI | APP |
291291| ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | ----------------------- | ------------------ | ------------------ |
292292| Thompson-Cox-Hastings pseudo-Voigt<br />_ Gaussian U, V, W. Lorentzian X, Y_ <br />- :white_check_mark : ` cryspy ` [ :material-check-decagram:] ( ../verification/pd-neut-cwl_LaB6_basic.ipynb ) <br />- :white_check_mark : ` crysfml ` [ :material-check-decagram:] ( ../verification/pd-xray-cwl_LiF_single.ipynb ) <br />- :material-link-variant: ` FullProf ` "Npr=7" | :white_check_mark : | :white_check_mark : | :white_check_mark : |
293- | Thompson-Cox-Hastings pseudo-Voigt + Bérar-Baldinozzi asymmetry<br />_ Gaussian U, V, W. Lorentzian X, Y_ <br />_ Bérar-Baldinozzi asymmetry a₀, b₀, a₁, b₁_ <br />- :white_check_mark : ` cryspy ` [ :material-check-decagram:] ( ../verification/pd-neut-cwl_PbSO4_beba-asymmetry.ipynb ) <br />- :date : ` crysfml ` <br />- :material-cancel : ` FullProf ` "Npr=7" + "Asy1-4" | :ballot_box_with_check : | :white_check_mark : | :white_check_mark : |
294- | Thompson-Cox-Hastings pseudo-Voigt + Finger-Cox-Jephcoat asymmetry<br />_ Gaussian U, V, W. Lorentzian X, Y_ <br />_ Finger-Cox-Jephcoat asymmetry 1, 2_ <br />- :material-cancel: ` cryspy ` <br />- :white_check_mark : ` crysfml ` [ :material-check-decagram:] ( ../verification/pd-neut-cwl_LaB6_fcj-asymmetry.ipynb ) <br />- :material-link-variant: ` FullProf ` "Npr=7" + "S_L/D_L" | :ballot_box_with_check : | :white_check_mark : | :date : |
293+ | Thompson-Cox-Hastings pseudo-Voigt + Bérar-Baldinozzi asymmetry<br />_ Gaussian U, V, W. Lorentzian X, Y_ <br />_ Bérar-Baldinozzi asymmetry a₀, b₀, a₁, b₁_ <br />- :white_check_mark : ` cryspy ` [ :material-check-decagram:] ( ../verification/pd-neut-cwl_PbSO4_beba-asymmetry.ipynb ) <br />- :date : ` crysfml ` <br />- :material-link-variant : ` FullProf ` "Npr=7" + "Asy1-4" | :ballot_box_with_check : | :white_check_mark : | :white_check_mark : |
294+ | Thompson-Cox-Hastings pseudo-Voigt + Finger-Cox-Jephcoat asymmetry<br />_ Gaussian U, V, W. Lorentzian X, Y_ <br />_ Finger-Cox-Jephcoat asymmetry 1, 2_ <br />- :material-cancel: ` cryspy ` <br />- :white_check_mark : ` crysfml ` [ :material-check-decagram:] ( ../verification/pd-neut-cwl_LaB6_fcj-asymmetry.ipynb ) <br />- :material-link-variant: ` FullProf ` "Npr=7" + "S_L/D_L" | :white_check_mark : | :white_check_mark : | :date : |
295295
296296</div >
297297
@@ -320,7 +320,7 @@ TOF profiles by source type and relative performance:
320320| Double back-to-back exponentials ⊗ pseudo-Voigt (Z-Rietveld type0m) | Spallation-source TOF; more elaborate asymmetric profile | Slowest |
321321| Ikeda-Carpenter ⊗ pseudo-Voigt | Spallation-source TOF; moderator pulse shape model | Moderate |
322322
323- #### 2.1.3. Total Scattering (Pair Distribution Function)
323+ #### Total Scattering (Pair Distribution Function)
324324
325325<div class =" ed-matrix " markdown =" 1 " >
326326
@@ -410,7 +410,7 @@ polarimetry.
410410
411411## 4. Analysis (Fitting)
412412
413- #### Calculation Modes
413+ ### 4.1. Calculation Modes
414414
415415<div class =" ed-matrix " markdown =" 1 " >
416416
@@ -422,7 +422,7 @@ polarimetry.
422422
423423</div >
424424
425- #### Refinement Algorithms (numerical derivatives)
425+ ### 4.2. Refinement Algorithms (numerical derivatives)
426426
427427Minimizers are EasyDiffraction's optimizers and run with any engine.
428428
@@ -439,7 +439,7 @@ Minimizers are EasyDiffraction's optimizers and run with any engine.
439439
440440</div >
441441
442- #### Bayesian Analysis (Markov Chain Monte Carlo sampling)
442+ ### 4.3. Bayesian Analysis (Markov Chain Monte Carlo sampling)
443443
444444<div class =" ed-matrix " markdown =" 1 " >
445445
@@ -452,7 +452,7 @@ Minimizers are EasyDiffraction's optimizers and run with any engine.
452452
453453</div >
454454
455- #### Fit Strategies
455+ ### 4.4. Fit Strategies
456456
457457<div class =" ed-matrix " markdown =" 1 " >
458458
@@ -466,7 +466,7 @@ Minimizers are EasyDiffraction's optimizers and run with any engine.
466466
467467</div >
468468
469- #### Live Fitting
469+ ### 4.5. Live Fitting
470470
471471<div class =" ed-matrix " markdown =" 1 " >
472472
@@ -513,7 +513,7 @@ Minimizers are EasyDiffraction's optimizers and run with any engine.
513513
514514## 7. Data Management
515515
516- #### Project Files
516+ ### 7.1. Project Files
517517
518518<div class =" ed-matrix " markdown =" 1 " >
519519
@@ -524,7 +524,7 @@ Minimizers are EasyDiffraction's optimizers and run with any engine.
524524
525525</div >
526526
527- #### Reports
527+ ### 7.2. Reports
528528
529529<div class =" ed-matrix " markdown =" 1 " >
530530
@@ -537,7 +537,7 @@ Minimizers are EasyDiffraction's optimizers and run with any engine.
537537
538538</div >
539539
540- #### Data Loading
540+ ### 7.3. Data Loading
541541
542542<div class =" ed-matrix " markdown =" 1 " >
543543
@@ -552,7 +552,7 @@ Minimizers are EasyDiffraction's optimizers and run with any engine.
552552
553553</div >
554554
555- #### SciCat Integration
555+ ### 7.4. SciCat Integration
556556
557557<div class =" ed-matrix " markdown =" 1 " >
558558
@@ -563,7 +563,7 @@ Minimizers are EasyDiffraction's optimizers and run with any engine.
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564564</div >
565565
566- #### External Resources
566+ ### 7.5. External Resources
567567
568568<div class =" ed-matrix " markdown =" 1 " >
569569
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