Standard library logic error (bug): (exception type: St12out_of_range) vector::_M_range_check: __n (which is 2) >= this->size() (which is 2)

[cgseitz]

Hello,

I have tried running CHAP with this command:

chap -f ../../solvated_pores.trr -s ../../solvated_pores.pdb -sel-pathway 1 -sel-solvent 'Water' -pf-cutoff 0 -pf-init-probe-pos 133 112 70

If I set the initial probe position as I do above, it reads all the frames but does not produce a correct output.

trr version: GMX_trn_file (single precision)
Reading frame    1900 time  190.000   
Analyzed 2000 frames, last time 199.900

Forming time averages, 100% completee

-------------------------------------------------------
Program:     chap, version 2016.6

Standard library logic error (bug):
(exception type: St12out_of_range)
vector::_M_range_check: __n (which is 2) >= this->size() (which is 2)

By this, I mean that it produces an output.pdb and output.json but not output.obj or output.mtl. However, if I run the same command but do not specify the initial probe position, it runs properly. I need some way of annotating different ion channels in my system, which I am currently trying to do by starting the probe in different positions. I cannot find much information online about this error, do you know how to fix it? Thanks!

Best regards, Christian