Guillaume Fraux
Guillaume Fraux
Note for myself: here is a nice explanation of how `a c < e` works in Python https://softwareengineering.stackexchange.com/a/316983.
Thanks for reaching out and opening this issue! Supporting lambda for user-provided selections could be interesting, but this would be hard to integrate with C and other languages with Chemfiles...
The benchmarked speed-up look amazing! The formatting is still weird though. Unfortunately, the code itself looks more like C code than C++: all the uses of malloc/free should be replaced...
This is an `E-easy` issue, which means it it easy to do one of these changes. The actual work to do will depend on the property, I'll put an example...
Yes, this would work pretty well as a `Frame` property
*Copy-pasting my comment from gitter:* After digging a bit more in the VMD dtrplugin code, it seems that it support more than what is exported through the VMD API, and...
Yes, every format can be supported =) Would you mind opening an issue for `top` file, with some kind of reference for the format ? For topology only format, I...
I don't think anyone is working on a PSF parser right now. If you want to try implementing PSF parsing within chemfiles I can help you get started. Looking at...
Right, enabling the molfiles based reader should be relatively easy, but I would prefer to add tests files with it. I would like to move away from the molfiles code...
Thanks for sharing! It will be useful when we try to write our own PSF parser in chemfiles