Rpdb 2.4.0

started work;

TODO

• Extract all useful code and ideas from the discussion thread:
  • Root: https://stat.ethz.ch/pipermail/r-help/2023-October/478359.html
  • Example: https://stat.ethz.ch/pipermail/r-help/2023-October/478372.html

New Functions

• dist.point: distances to a given point;
• centres.ppRoll: centres computed using a rolling window over a peptide chain;

Updates to Existing Functions

• Function read.pdb:
  • Bug fixed: process only FieldName CRYST1;
  • New arg: verbose = TRUE;
  • Warn if pdb is marked as obsolete;
  • Multi-line titles: import only the text;
  • Extract resolution from pdb;
  • Renaming arg CRYST1 to CRYSTAL;
• Function is.crystal: as replacement to is.cryst1;
• Function visualize.coords: starting some refactoring / optimization;
• Function toSymbols: started refactoring;
• [started] Renaming function cryst1 to crystal;

Deprecated

• Class cryst1: replaced by class crystal;

Rpdb 2.3.4

• new maintainer;

Updates of Existing Functions

• code updated to use rgl >= 1.1.3;

Documentation

• corrected various bugs with Roxygen2;
• improved compliance with CRAN-checks;