Hi all,
Is there a way to sort the output of write_data by atomID? Currently my output looks like this:
Atoms # full
3168 1056 2 4.2380000000000001e-01 3.9590968315535742e+00 5.1214684431362407e+00 4.7076883994854510e+00 0 0 0
3166 1056 1 -8.4760000000000002e-01 3.1224160405880550e+00 4.7825903989161720e+00 5.1379552789483229e+00 0 0 0
3167 1056 2 4.2380000000000001e-01 3.0640073158964061e+00 5.1310250369468342e+00 6.0734684868764219e+00 0 0 0
2424 808 2 4.2380000000000001e-01 3.3437726545058655e+00 1.7385933406978349e+00 7.4533119230031613e+00 0 0 0
253 85 1 -8.4760000000000002e-01 2.4355834267681522e+00 7.4094822873372879e+00 6.5912894140659417e-01 0 0 0
and I want it to look like this:
Atoms # full
1 1 1 -8.4760000000000002e-01 1.8674221809744726e+01 3.3225117357993973e+01 2.0846518425580687e+01 -1 -1 0
2 1 2 4.2380000000000001e-01 1.9057585126946691e+01 3.2301585037508367e+01 2.0835417764380679e+01 -1 -1 0
3 1 2 4.2380000000000001e-01 1.8981402841958381e+01 3.3703654489840012e+01 2.1669101920917971e+01 -1 -1 0
4 2 1 -8.4760000000000002e-01 1.8990710037023366e+01 2.4462512639510162e+01 3.5514119286496232e+01 -1 -1 -1
5 2 2 4.2380000000000001e-01 1.8369472439228179e+01 2.4339384129223486e+01 3.4740229065051174e+01 -1 -1 -1
I know how to sort the output for dump (with dump_modify). However, I need to have the output in the same format as a data file with atom style full. Most importantly, I need the Bonds and Angles sections of the data file.
Thank you very much for your time and help!
Best,
Filip