hernanchavezthielemann / GRO2LAM

Gromacs to Lammps simulation converter
MIT License
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huge .gro files handling: >99999 residues #34

Open hernanchavezthielemann opened 4 years ago

hernanchavezthielemann commented 4 years ago

Describe the bug files with more than 99999 residues have not yet been handled

Expected behavior the idea is to add 100000 when 99999 is surpassed

Problems the problem is that residue numbering could be sometimes messy/unordered

so the solution :

if res_id[i-1] < res_id[i]  and res_id[i] == 0:
     res_id_base = 100000
res_id[i] += res_id_base

its not an option