Density.density_boundary#
- Density.density_boundary(weight, fraction_surface=0.1, volume_factor=1.21)[source]#
Computes the density boundary of the class instance. The density boundary in this setting is defined as minimal and maximal density value enclosing a certain
weight.- Parameters:
- weightfloat
Density weight to compute volume cutoff on. This could e.g. be the sum of contained atomic weights.
- fraction_surfacefloat, optional
Approximate fraction of surface voxels on all voxels enclosing
weight, by default 0.1. Decreasing this value increases the upper volume boundary.- volume_factorfloat, optional
Factor used to compute how many distinct density values can be used to represent
weight, by default 1.21.
- Returns:
- tuple
Tuple containing lower and upper bound on densities.
- Raises:
- ValueError
If input any input parameter is <= 0.
References
[1]Cragnolini T, Sahota H, Joseph AP, Sweeney A, Malhotra S, Vasishtan D, Topf M (2021a) TEMPy2: A Python library with improved 3D electron microscopy density-fitting and validation workflows. Acta Crystallogr Sect D Struct Biol 77:41–47. https://doi.org/10.1107/S2059798320014928