-
Notifications
You must be signed in to change notification settings - Fork 4
Software Design Overview
A C program 'pops' that computes the solvent accessible surface area (SASA) for a given PDB or PDBML structure. The input structure can be compressed. The output is either a ASCII table, a JSON file or an R-compatible table. For the purpose of POPScomp, the R-compatible output is created. A detailed description of POPSC is given in Software Design POPSC.
An R-package containing routines to process input PDB structures and to plot result data. The core function popscomp.R detects whether the input structure is a complex. If yes, it splits the complex into single chains, creates all possible chain pairs and runs 'pops' over those newly created single- and paired-chain structures. If no, it runs 'pops' over the single chain.
The R Shiny App provides a convenient interface to the PDB database, the POPSC program and the POPSR functions. It runs 'pops' over the input structure, launches popscomp.R and shows the output SASA tables. Download buttons are provided for individual tables and for the bundled output as tar file.
The output directory of the Shiny App is /tmp/POPScomp_<random>, where <random> is initialised at the start of the application. At the end of the run, the output directory is being zipped to provide a single file for downloading. All relevant output files can be viewed and downloaded via the App.