Comments (3)
Hi yevgenyr,
Thanks for your message and glad to hear you like the code!
That's a great idea and something I had planned on adding at some point (when someone asked for it). Now you have asked, I'll find a way to add this feature :)
Best wishes,
Dan
from dans_diffraction.
Thanks Dan,
If you'de like I can also contribute in a way of Pull Requests as I go.
I am working on integrating a different CIF reader (from diffpy - it is a bit more comprehansive) and map it over to your cif reader. (of course feel free to reject/modify my PRs :))
from dans_diffraction.
Hi yevgenyr,
I've just committed a new version (V2.2.0) with some new features on the calculation of powder patterns:
twotheta, intensity, reflections = xtl.Scatter.powder('xray', units='twotheta', energy_kev=8, lorentz_fraction=0.5, custom_peak=None)
The are new inputs (all can also be set using xtl.Scatter.setup_scatter):
- units: something like 'Q', 'dspacing' or 'twotheta'
- lorentz_fraction: the ratio of Gaussian/Lorentzian widths in pseudo-Voight
- custom_peak: if an array is given, this is convolved with the intensity delta-functions, rather than the pseudo-Voight.
And there are new outputs:
- twotheta: array of spectrum angles
- intensity: array of spectrum intensity
- reflections: array of grouped reflections (h,k,l,twotheta,intensity)
I've added an example showing this functionality in the examples folder.
Please do have a go and see what you think! If you spot any problems let me know.
Out of interest - what features does the diffpy CIF reader have that aren't in my (admittedly pretty simple) one?
from dans_diffraction.
Related Issues (8)
Recommend Projects
-
React
A declarative, efficient, and flexible JavaScript library for building user interfaces.
-
Vue.js
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
-
Typescript
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
-
TensorFlow
An Open Source Machine Learning Framework for Everyone
-
Django
The Web framework for perfectionists with deadlines.
-
Laravel
A PHP framework for web artisans
-
D3
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
-
Recommend Topics
-
javascript
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
-
web
Some thing interesting about web. New door for the world.
-
server
A server is a program made to process requests and deliver data to clients.
-
Machine learning
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
-
Visualization
Some thing interesting about visualization, use data art
-
Game
Some thing interesting about game, make everyone happy.
Recommend Org
-
Facebook
We are working to build community through open source technology. NB: members must have two-factor auth.
-
Microsoft
Open source projects and samples from Microsoft.
-
Google
Google ❤️ Open Source for everyone.
-
Alibaba
Alibaba Open Source for everyone
-
D3
Data-Driven Documents codes.
-
Tencent
China tencent open source team.
from dans_diffraction.