eon Namespace Reference

Functions
::CPMDParams::Builder	fillCpmdParams (::capnp::MallocMessageBuilder &msg, const RGPotEngineOptions &opt)

Function Documentation

fillCpmdParams()

CPMDParams::Builder eon::fillCpmdParams	(	::capnp::MallocMessageBuilder &	msg,
		const RGPotEngineOptions &	opt )

Definition at line 194 of file RGPotEngine.cpp.

                                                                    {
  ::CPMDParams::Builder params = msg.initRoot<::CPMDParams>();
  if (!opt.params_path.empty()) {
    const auto words = read_params_file(opt.params_path);
    ::capnp::FlatArrayMessageReader reader(
        kj::arrayPtr(words.data(), words.size()));
    msg.setRoot(reader.getRoot<::CPMDParams>());
    params = msg.getRoot<::CPMDParams>();
  } else {
    params.setFunctional(opt.functional);
    params.setCutOffRy(opt.cutoff_ry);
    params.setCharge(opt.charge);
    params.setMultiplicity(opt.multiplicity);
    if (!opt.title.empty())
      params.setTitle(opt.title);
    if (opt.memory_mb > 0)
      params.setMemoryMb(static_cast<uint32_t>(opt.memory_mb));
  }
  if (!opt.engine_path.empty())
    params.setEnginePath(opt.engine_path);
  else if (!opt.engine_library.empty())
    params.setEnginePath(opt.engine_library);
  if (!opt.engine_root.empty())
    params.setCpmdRoot(opt.engine_root);
  if (!opt.scratch_dir.empty())
    params.setScratchDir(opt.scratch_dir);
  if (!opt.permanent_dir.empty())
    params.setPermanentDir(opt.permanent_dir);
 
  std::string block = opt.input_block;
  if (block.empty()) {
    if (const char *env = std::getenv("RGPOT_CPMD_INPUT_BLOCK"))
      block = env;
  }
  if (!block.empty()) {
    std::vector<std::string> kept;
    {
      auto existing = params.getInputBlocks();
      kept.reserve(existing.size());
      for (auto text : existing)
        kept.emplace_back(text.cStr());
    }
    auto blocks = params.initInputBlocks(kept.size() + 1);
    for (std::size_t i = 0; i < kept.size(); ++i)
      blocks.set(i, kept[i]);
    blocks.set(kept.size(), block);
  }
  return params;
}