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basic atom tools collection

Project description


Collection of atom manupulation tools

Build Status PyPI


  • randString
  • get_atoms_name


unit module contains all unit transform function isncluding

  • trans_length
  • trans_abs_energy
  • trans_energy
  • trans_velocity


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 module process all file related with file

  • get_file_content
  • get_filename
  • get_extension


  • gaussian/gaussian-out/gaussian-fchk/gaussian-chk
  • adf/adf-out
  • json
  • sdf


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