reciprocalspaceship
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rs-station
Tools for exploring reciprocal space
I wrote a faster version of the stream file parser. It mostly just uses more numpy and less pandas while vectorizing operations within a crystal block.
[Isotropic French-Wilson scaling](https://github.com/rs-station/reciprocalspaceship/blob/a4c97e4520101e9d4ff6b91a9af75e18124d3e4a/reciprocalspaceship/algorithms/scale_merged_intensities.py#L129) uses grid points to efficiently estimate the resolution-dependent average intensity. However, [anisotropic scaling](https://github.com/rs-station/reciprocalspaceship/blob/a4c97e4520101e9d4ff6b91a9af75e18124d3e4a/reciprocalspaceship/algorithms/scale_merged_intensities.py#L98) currently does not. It just computes the full kernel matrix one row at a...
The [docstring](https://github.com/rs-station/reciprocalspaceship/blob/3809a90c343e9e721dad4fcf0e09b58d8ed8467c/reciprocalspaceship/io/crystfel.py#L217) for `rs.read_crystfel`doesn't say anything about the columns in the dataset which it returns. I suggest the following descriptions as a start: - XDET,YDET : internal detector panel coordinates...
In the `matchmaps` quickstart guide, I recommend using the `rs.mtzdump` utility to figure out what the columns in your dataset are called. However, now that `matchmaps` also supports `cif` inputs,...
With pandas version 2.0.3 and rs 1.0.1, calling `reset_index` on a `DataSeries` instance leads to a type error. ``` [nav] In [18]: rs.DataSeries(range(10)).reset_index() --------------------------------------------------------------------------- TypeError Traceback (most recent call last)...
It would be helpful to optionally return the keys of the dictionary that `_parse_stream` in `io/crystfel.py` produces when calling `rs.read_crystfel`. My use case is working with stream files produced by...
When intensities and structure factors are both present in an unstacked, anomalous dataset, the stack_anomalous output cannot be interpreted by phenix because the column order is not as expected. In...
`DataSet.to_reciprocalgrid()` does not currently enable data to differ between Friedel halves of reciprocal space. This functionality would be useful for things like generating maps from underlying anomalous data. As far...
Installing `rs` from pypi with the following: ```bash conda create -n rs python=3.10 pip install --upgrade pip pip install reciprocalspaceship ``` I have `rs=0.10.3` and `pandas=1.4.4`. ```python import numpy as...
When called inside a `groupby.apply` context, `stack_anomalous` overrides the `as_index=False` setting and appends the grouping column to the index of the returned dataset with name `None` ```python import numpy as...