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Merge pull request #1216 from bondrewd/charmm2lammps

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make topology parsing in charmm2lammps.pl more tolerant
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Axel Kohlmeyer
2018-11-20 10:35:52 -05:00
committed by GitHub
parent 421f97e444 6f7b052e24
commit 719f719496
1 changed files with 3 additions and 2 deletions
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5
tools/ch2lmp/charmm2lammps.pl
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@ -794,9 +794,10 @@
$ids{$tmp[1]} = $tmp[2]; $ids{$tmp[1]} = $tmp[2];
$masses{$tmp[1]} = $tmp[3]; $masses{$tmp[1]} = $tmp[3];
$max_id = $tmp[1] if ($max_id<$tmp[1]); $max_id = $tmp[1] if ($max_id<$tmp[1]);
} elsif ($read&&($tmp[0] eq "ATOM")) {
# quit reading when hitting the "ATOM" section
last;
} }
# $names{$tmp[1]} = $tmp[4] if ($read&&($tmp[0] eq "MASS"));
last if ($read&&!scalar(@tmp)); # quit reading
} }
AddMass(HT, 1.00800); AddMass(HT, 1.00800);
AddMass(OT, 15.99940); AddMass(OT, 15.99940);