Collection of scripts for analysis of crystallites in polycrystalline solids of quasilinear molecules.
When using the scripts, please cite the following paper:
Iliev, S.; Tsibranska, S.; Kichev, I.; Tcholakova, S.; Denkov, N.; Ivanova, A. Computational procedure for analysis of crystallites in polycrystalline solids of quasilinear molecules. Molecules 2023
The script used for identification of the crystallites utilise NumPy 1.22.3, Pandas 1.4.2 and tkinter.
The libraries used in the rest of the scripts are MDAnalysis 2.1.0, NumPy 1.22.3, Matplotlib 3.5.2, and Pandas 1.4.2
The file Plane_fitting_functions.py must be in the same folder as the rest of the scripts.