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xyz_images

esta.general.xyz_images

Generate atomic configurations between initial and final atomic positions

get_atomic_configurations(N, atompositions, atompositions2)

generate points between a set of two points in N-D space

input: 
N: no. of images between these positions
atompositions: atomic array for initial position 
atompositions2: atomic array for final position
output: 
configurations: array for all images generated bet initial and final pts
total_no_of_images: integer for total no. of images to be generated between initial and 
                    final positions

Note: configuration are returned in FOTRAN order ... to use in C or python, use transpose operation..!!

get_atomic_configurations_nldist(N, atompositions, atompositions2, constr_atomlist)

generate points between a set of two points in N-D space with a non-linear distance between images pts ..ongoing!!

input: 
N: no. of images between these positions
atompositions: atomic array for initial position 
atompositions2: atomic array for final position
constr_atomlist: index of atoms to have nonlinearity , numbering from 1
output: 
configurations: array for all images generated bet initial and final pts
total_no_of_images: integer for total no. of images to be generated between initial and 
                    final positions

Note: configuration are returned in FOTRAN order ... to use in C or python, use transpose operation..!!

get_atomic_configurations_xyz(N, atompositions, atompositions2)

generate points between a set of two points in N-D space. Herer, the initial position in atompositions and final positions in atompositions2, and Nwill give no. of images between these positions

.. note:: this is a better version of get_atomic_configurations

get_xyz_images(N, file_xyzi, file_xyzf, lsave_xyz=False)

get xyz strs between inititial and final positions; specifically coordinate and symbols information is output.