pdb_rmf.cpp

/**
 * Copyright 2007-2013 IMP Inventors. All rights reserved.
 */
#include <IMP/rmf/atom_io.h>
#include <RMF/FileHandle.h>
#include <IMP/base/flags.h>
#include <IMP/atom/pdb.h>
#include <IMP/rmf/frames.h>
#include <IMP/atom/force_fields.h>

int main(int argc, char **argv) {
  try {
    IMP::Strings files
      = IMP::base::setup_from_argv(argc, argv, "Add color to an RMF file",
                                   "input.pdb output.rmf", 2);
      IMP_NEW(IMP::Model, m, ());
      IMP::atom::Hierarchy h = IMP::atom::read_pdb(files[0], m);
      IMP::atom::add_bonds(h);
      RMF::FileHandle out = RMF::create_rmf_file(files[1]);

      IMP::rmf::add_hierarchy(out, h);
      IMP::rmf::save_frame(out, 0);
  } catch (const IMP::base::Exception &e) {
    std::cerr << "Error: " << e.what() << std::endl;
    return 1;
  } catch (const std::exception &e) {
    std::cerr << "Error: " << e.what() << std::endl;
  }
  return 0;
}