Activity for Enia Mudimu
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Enia Mudimu posted a comment on a wiki page
Hi GYH123456, it seems you have set another recrossing time (norec parameter than in the example. This can lead to another result than expected from the example.
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Hi Wolfgang, initially we only considered small-sized molecule systems only. Due to that we did not consider the constraints imposed by python for recursive methods. While creating the graph objects that eventually iterate over all atoms to map the bonding partners it seems your molecule has reached that recursion limit. In processing.py you can try to add to the imports the lines: import sys sys.setrecursionlimit(10000) # Increase to a higher or lower values to increase the recursion limit.
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Hi Wolfgan Veresteck, as shown on the website you should run the bonds.tatb file with the processing.py script and not with the analyzing.py. The outcome would be a reaction file called “bonds.tatb.reac” which can then be supplied to the analyzing.py script (Website example): python processing.py example/bonds.tatb -i 1:6 -i 2:1 -i 3:8 -norec 5 -> bonds.tatb.reac python analyzing.py examples/bonds.tatb.reac Please contact us again, if it's still not working.
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Hi Wolfgan Veresteckg, as shown on the website you should run the bonds.tatb file with the processing.py script and not with the analyzing.py. The outcome would be a reaction file called “bonds.tatb.reac” which can then be supplied to the analyzing.py script (Website example): python processing.py example/bonds.tatb -i 1:6 -i 2:1 -i 3:8 -norec 5 -> bonds.tatb.reac python analyzing.py examples/bonds.tatb.reac Please contact us again, if it's still not working.
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