esta.general.nnb_of_atom
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NN_of_atom(atomid, xyzfile)
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find nearest neighbor/s of an atom (for groups of atoms .. make a loop over this method ..or find better way??)
Parameters:
atomid: integer atom index with fortran style numbering xyzfile: str xyz file name
Returns:
NN_atomid: list of integers atom indices for nearest neighbours for the atomid NN_distances: flot array of len as that of no. of NN_atomid respective distances of atoms in NN_atomid from atomid
TODO: replace atomid 7 by -ch3 (Me) group QUESTION: why the number of bond connections equal to the number of atoms very strange ?
NN_of_atom_(atomid, atm_position, atm_symbol)
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similar to NN_of_atom; but atm_position, and atm_symbol are directly input instead of xyz file
TODO: replace atomid 7 by -ch3 (Me) group QUESTION: why the number of bond connections equal to the number of atoms very strange ?