Hi,
What version of cpptraj are you using? Also, can you post your exact
cpptraj input and output? The pairwise distance file format hasn't
been ASCII in years - are you printing it out manually somehow?
-Dan
On Mon, Sep 3, 2018 at 10:18 AM Charo del Genio <the.paraw.gmail.com> wrote:
>
> 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
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Sep 03 2018 - 12:00:02 PDT
