basic atom tools collection
Project description
AtomTools
Collection of atom manupulation tools
name
- randString
- get_atoms_name
unit
unit module contains all unit transform function isncluding
- trans_length
- trans_abs_energy
- trans_energy
- trans_velocity
geo
geo module contains all frequenctly used geometry functions
- get_atoms_name
- get_atoms_size
basic measurements
- get_distance
- get_angle
- get_dihedral
matrix measurements
- get_distance_matrix
- get_contact_matrix
- dist_change_matrix
- freq_dist_change_matrix
- get_rotation_matrix
coordination transformation
- cartesian_to_zmatrix
- cartesian_to_spherical
- spherical_to_cartesian
- input_standard_pos_transform
file
file module process all file related with file
- get_file_content
- get_filename
- get_extension
filetype
- gaussian/gaussian-out/gaussian-fchk/gaussian-chk
- adf/adf-out
- POSCAR/vasprun.xml/CONTCAR/INCAR/POTCAR
- json
- sdf
TODOS
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