CrySF modules

Overview

The CrySF package provides tools for handling and analyzing density maps and related operations in computational crystallography.

Submodules

DensityMap module contains functionalities to creats the density maps.

class libraries.DensityMap.DensityMap(topofile='topo.gro', trajfile='trajectory.xtc', format='XDATCAR', timestep=0.1, voxelsize=0.2, atomname='Li', trajtimestep=1, verbosity=0, clustering=0)

Bases: object

CrySF module contains core functionalities of the CrySF package

class libraries.CrySF.CrySF(timestep=0.2, minv=0.28, maxv=3.05, verbosity=0, deltframes=1, structure='pure', scaler='MinMaxScaler', clustering=0, doped=0)

Bases: object