Closed CatChenal closed 7 months ago
Check lib/monte.c and lib/mont2.c for all possible "out of bound" info printed in pK.out, often in lieu of actual pKa.
lib/monte.c
lib/mont2.c
Before collating all pK.out files, save those "oob" lines to a tmp file, e.g.:
>egrep 'oob msg' /*/pK.out > pk_oob
Get the count:
>wc -l pk_oob | awk '{print "pk_oob."$1}' >> pk_oob.123 # => new fname retrieved w/subprocess
Rename oob file: cmd = f"mv pk_oob {fname}; rm pk_oob" # run via subprocess
In code:
for fp in Path(
=> Without doing any analysis on oob pKas, their total is known. 5. Determine how `pkout_df` is handling these oob lines.
Check
lib/monte.c
andlib/mont2.c
for all possible "out of bound" info printed in pK.out, often in lieu of actual pKa.Before collating all pK.out files, save those "oob" lines to a tmp file, e.g.:
Get the count:
Rename oob file: cmd = f"mv pk_oob {fname}; rm pk_oob" # run via subprocess
In code:
for fp in Path(