Dear all,
there appears to be one more problem related to the cluster command in cpptraj. In particular, cpptraj has trouble reading a previously saved pairwise distance file if the number of frames is greater
than 99. The reason seems to be that the size of the frame fields is kept to 3 characters. So, if one has 100 frames or more, the pairwise distance file looks like this:
#F1 F2 pairwisedistances.out
1 2 0.5326
1 3 0.5135
1 4 0.6214
1 5 0.5971
1 6 0.5457
1 7 0.6171
1 8 0.5597
1 9 0.6138
1 10 0.5435
[more lines here]
1 97 0.8134
1 98 0.7507
1 99 0.8203
1100 0.7957
1101 0.7879
1102 0.8007
1103 0.8299
1104 0.8146
1105 0.8922
[etc. etc.]
As a result, when reading the saved file with loadpairdist, cpptraj detects a change in the number of columns, as it interprets "1100" as a single number rather than as "1 100". Is it possible to fix
this?
Thanks!
Charo
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Received on Mon Sep 03 2018 - 07:30:03 PDT
