File: mutate.cpp

package info (click to toggle)
gemmi 0.6.5%2Bds-3
  • links: PTS, VCS
  • area: main
  • in suites: trixie
  • size: 5,836 kB
  • sloc: cpp: 54,719; python: 4,743; ansic: 3,972; sh: 384; makefile: 73; f90: 42; javascript: 12
file content (15 lines) | stat: -rw-r--r-- 448 bytes parent folder | download | duplicates (3) 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
 
#include <gemmi/model.hpp>

void met_to_mse(gemmi::Structure& st) {
  for (gemmi::Model& model : st.models)
    for (gemmi::Chain& chain : model.chains)
      for (gemmi::Residue& res : chain.residues)
        if (res.name == "MET") {
          res.name = "MSE";
          for (gemmi::Atom& atom : res.atoms)
            if (atom.name == "SD") {
              atom.name = "SE";
              atom.element = gemmi::El::Se;
            }
        }
}