Skip to main content
  • Home
  • Development
  • Documentation
  • Donate
  • Operational login
  • Browse the archive

swh logo
SoftwareHeritage
Software
Heritage
Archive
Features
  • Search

  • Downloads

  • Save code now

  • Add forge now

  • Help

Revision d60db86886186e80622deaa91045caccaf4103d3 authored by Diego del Alamo on 17 February 2022, 16:16:20 UTC, committed by GitHub on 17 February 2022, 16:16:20 UTC
Update predict.py
1 parent 714006d
  • Files
  • Changes
  • 732ab36
  • /
  • analyses_scripts
  • /
  • pfmate
  • /
  • pca.in
Raw File Download

To reference or cite the objects present in the Software Heritage archive, permalinks based on SoftWare Hash IDentifiers (SWHIDs) must be used.
Select below a type of object currently browsed in order to display its associated SWHID and permalink.

  • revision
  • directory
  • content
revision badge
swh:1:rev:d60db86886186e80622deaa91045caccaf4103d3
directory badge
swh:1:dir:c1242118bd237bc188c336dd385933a01c5443cc
content badge
swh:1:cnt:01ea72c04ceae243be37aeafa3da807d3b0f2f6a

This interface enables to generate software citations, provided that the root directory of browsed objects contains a citation.cff or codemeta.json file.
Select below a type of object currently browsed in order to generate citations for them.

  • revision
  • directory
  • content
(requires biblatex-software package)
Generating citation ...
(requires biblatex-software package)
Generating citation ...
(requires biblatex-software package)
Generating citation ...
pca.in
parm models/mate_1632_rec1_3a0b6_0.pdb 
trajin models/mate_1632_rec1_3a0b6_?.pdb
trajin models/mate_1632_rec1_3a0b6_??.pdb
trajin models/mate_3264_rec1_3a0b6_?.pdb
trajin models/mate_3264_rec1_3a0b6_??.pdb
trajin models/mate_64128_rec1_3a0b6_?.pdb
trajin models/mate_64128_rec1_3a0b6_??.pdb
trajin models/mate_128256_rec1_3a0b6_?.pdb
trajin models/mate_128256_rec1_3a0b6_??.pdb
trajin models/mate_256512_rec1_3a0b6_?.pdb
trajin models/mate_256512_rec1_3a0b6_??.pdb
trajin models/mate_5121024_rec1_3a0b6_?.pdb
trajin models/mate_5121024_rec1_3a0b6_??.pdb
trajin models/mate_5125120_rec1_3a0b6_?.pdb
trajin models/mate_5125120_rec1_3a0b6_??.pdb
autoimage
rms :17-454@CA
strip !:17-454@CA
average crdset trjavg 
average average.pdb pdb
createcrd CRD1
run
crdaction CRD1 rms ref trjavg
crdaction CRD1 matrix covar name matcov @CA
runanalysis diagmatrix matcov out evecs.dat  vecs 437 name myEvecs 
runanalysis modes eigenval name myEvecs out %eigenvec.dat
crdaction CRD1 projection PCS modes myEvecs out project.dat beg 1 end 3 @CA
hist PCS:1 bins 1000  out hist.agr norm name PC-1
hist PCS:2 bins 1000  out hist.agr norm name PC-2
hist PCS:3 bins 1000  out hist.agr norm name PC-3
run
The diff you're trying to view is too large. Only the first 1000 changed files have been loaded.
Showing with 0 additions and 0 deletions (0 / 0 diffs computed)
swh spinner

Computing file changes ...

back to top

Software Heritage — Copyright (C) 2015–2026, The Software Heritage developers. License: GNU AGPLv3+.
The source code of Software Heritage itself is available on our development forge.
The source code files archived by Software Heritage are available under their own copyright and licenses.
Terms of use: Archive access, API— Content policy— Contact— JavaScript license information— Web API