sym.cc

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#include "casm/app/sym.hh"
 
#include "casm/app/io/json_io_impl.hh"
#include "casm/app/sym/dof_space_analysis.hh"
#include "casm/app/sym/json_io.hh"
#include "casm/app/sym/symmetrize.hh"
#include "casm/app/sym/write_prim_symmetry.hh"
#include "casm/casm_io/Log.hh"
#include "casm/clex/PrimClex.hh"
 
namespace CASM {
 
namespace Completer {
SymOption::SymOption() : EnumOptionBase("sym") {}
 
void SymOption::initialize() {
  bool required = false;
 
  add_help_suboption();
  add_coordtype_suboption();
  add_selection_no_default_suboption();
  add_confignames_suboption();
  // add_scelnames_suboption();
  add_dofs_suboption();
  add_settings_suboption(required);
  add_input_suboption(required);
 
  m_desc.add_options()(
 
      "lattice-point-group", "Pretty print prim lattice point group")(
 
      "factor-group", "Pretty print prim factor group")(
 
      "crystal-point-group", "Pretty print prim crystal point group")(
 
      "brief", "Print brief descriptions of symmetry operations")(
 
      "calc-wedge",
      "Perform calculation of irreducible wedge (may significantly slow down "
      "analysis). Used for --dof-space-analysis.")(
 
      "tol", po::value<double>(&m_tol)->default_value(1.0e-5),
      "Tolerance in Angstr. Used for --symmetrize (default 1e-5)")(
 
      "dof-space-analysis", "Print DoF Space analysis files")(
      "symmetrize",
      po::value<fs::path>(&m_poscar_path)->value_name(ArgHandler::path()),
      "symmetrize a POSCAR specified by path to a given tolerance");
 
  return;
}
}  // namespace Completer
}  // namespace CASM
 
namespace CASM {
// ///////////////////////////////////////
// 'sym' function for casm
//    (add an 'if-else' statement in casm.cpp to call this)
 
const std::string SymCommand::name = "sym";
 
SymCommand::SymCommand(const CommandArgs &_args, Completer::SymOption &_opt)
    : APICommand<Completer::SymOption>(_args, _opt) {}
 
int SymCommand::vm_count_check() const {
  if (!vm().count("symmetrize") && !in_project()) {
    help();
    err_log().error("No casm project found");
    err_log() << std::endl;
    return ERR_NO_PROJ;
  }
 
  if (vm().count("settings") + vm().count("input") == 2) {
    help();
    err_log() << "Error in 'casm sym'. The options --settings or --input may "
                 "not both be chosen."
              << std::endl;
    return ERR_INVALID_ARG;
  }
 
  return 0;
}
 
int SymCommand::help() const {
  log() << "\n";
  log() << opt().desc() << std::endl;
 
  return 0;
}
 
int SymCommand::desc() const {
  log() << "\n";
  log() << opt().desc() << std::endl;
  log() << "DESCRIPTION" << std::endl << std::endl;
 
  log() << write_prim_symmetry_desc();
  log() << symmetrize_desc();
  log() << dof_space_analysis_desc();
  return 0;
}
 
int SymCommand::run() const {
  jsonParser json_options =
      make_json_input(opt());  // JSON from --input string or --settings file
  jsonParser cli_options_as_json{opt()};  // All CLI options as JSON object
 
  if (vm().count("symmetrize")) {
    symmetrize(primclex(), json_options, cli_options_as_json);
  } else if (vm().count("dof-space-analysis")) {
    dof_space_analysis(primclex(), json_options, cli_options_as_json);
  } else {
    write_prim_symmetry(primclex(), json_options, cli_options_as_json);
  }
 
  return 0;
}
 
}  // namespace CASM