vreshch / diffractwd.com Goto Github PK

Dear Volodimir,

with carbamazepine model data, deposit in the freely accessible teaching sub-set of the CCDC here as CBMZPN01, 02, and 03, I noticed that all three pattern generated are superimposed. While working with diffractwd, it is possible to discern them because each of them is traced by a different colour as in the picture 'emf_exported.png'.

To retain and further improve the discern in the visual export, for example if the image is used independently of diffract.wd, I would like to suggest both axes being labeled, e.g. by «2theta [degree]» and «intensity», similar to CBMZPN01-PXRD.png generated with CCDC's Mercury.

Equally, an indication about the traces being on display were helpful, too, as shown in Mercury_based_5_to_30.png. This figure was plot with tab-separated .tsv-data CCDC Mercury computed for these .cif in question (assuming Cu-K\alpha radiation) in gnuplot with an increased vertical offset. Skipping the decorum, the expanded plot instruction with the later was the one-liner

plot 'CBMZPN01.tsv' u ($1):($2) with lines title 'CBMZPN01', 'CBMZPN02.tsv' u ($1):($2 + 1000) with lines title 'CBMZPN02', 'CBMZPN03.tsv' u ($1):($2 + 2000) with lines title 'CBMZPN03

This equally brings me to an other suggestion: to display multiple traces (either measured PXRD data, or simulated from .cif) simultaneously with a little vertical off-set. In the present case, CMBZPN01 and CBMZPN03 clearly describe to different polymorphs. The comparison of the two traces could be eased if it were possible to 1) stretch both along 2\theta simultaneously while being a little bit off-set (vertically) and then 2) use a slider to pan both to the left, or to the right (optionally, with a vertical bar across the two moved traces [a bit like the old slide-rulers] with a dial indicating the current 2theta angle).

About the latter, it could be useful to normalize both in intensity. For lesser diffraction intensities at higher angles, however, a zoom of the intensity scale may become useful. The later could be a) synchronous across all traces displayed, or selective for one trace (e.g., comparison of an experimental PXRD with preferred orientation of the sample vs. the perfect random orientation of a simulated PXRD).

CBMZPN01.cif.txt
CBMZPN01.tsv.txt
CBMZPN02.cif.txt
CBMZPN02.tsv.txt
CBMZPN03.cif.txt
CBMZPN03.tsv.txt

As an indication, currently (2019-12-17 a.m.), your contact email stated in the gitlogs differs from the one on your web page.

Dear Volodymyr,

because you authored a publication about diffractwd in J. Appl. Cryst. (note a minor typo on your web site), I suggest that the author's pre-print of the publication were linked on the web site -- as, for example, fityk.

Dear Volodimir,

at present, version 1.3.0.1 exports the plots only in the windows .emf format. While this is accessible for display and convert in the ImageMagick suite, I would like to suggest the addition of a 'classical' bitmap format .png or/and of a vector format such as .[e]ps/.pdf.

Norwid