Codebase list votca-xtp / debian/2021.1-1 src / tools / xtp_run.cc
debian/2021.1-1

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xtp_run.cc @debian/2021.1-1

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/*
 *            Copyright 2009-2020 The VOTCA Development Team
 *                       (http://www.votca.org)
 *
 *      Licensed under the Apache License, Version 2.0 (the "License")
 *
 * You may not use this file except in compliance with the License.
 * You may obtain a copy of the License at
 *
 *              http://www.apache.org/licenses/LICENSE-2.0
 *
 * Unless required by applicable law or agreed to in writing, software
 * distributed under the License is distributed on an "AS IS" BASIS,
 * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
 * See the License for the specific language governing permissions and
 * limitations under the License.
 *
 */

// Local VOTCA includes
#include "votca/xtp/calculatorfactory.h"
#include "votca/xtp/stateapplication.h"

using namespace votca;

class XtpRun : public xtp::StateApplication {
 public:
  std::string ProgramName() override { return "xtp_run"; }

  void HelpText(std::ostream& out) override {
    out << "Runs excitation/charge transport calculators\n";
  }

  void HelpText(){};

  void Initialize() override;
  bool EvaluateOptions() override;

 private:
  // void    PrintDescription(string name, HelpOutputType _help_output_type);
};

namespace propt = boost::program_options;

void XtpRun::Initialize() {
  xtp::Calculatorfactory::RegisterAll();
  xtp::StateApplication::Initialize();

  AddProgramOptions("Calculator")("execute,e", propt::value<std::string>(),
                                  "Name of calculator to run");
  AddProgramOptions("Calculator")("list,l", "Lists all available calculators");
  AddProgramOptions("Calculator")("description,d", propt::value<std::string>(),
                                  "Short description of a calculator");
}

bool XtpRun::EvaluateOptions() {

  std::string helpdir = "xtp/xml";
  if (OptionsMap().count("list")) {
    std::cout << "Available XTP calculators:\n";
    for (const auto& name : xtp::Calculators().getKeys()) {
      PrintDescription(std::cout, name, helpdir, Application::HelpShort);
    }
    StopExecution();
    return true;
  }

  if (OptionsMap().count("description")) {
    CheckRequired("description", "no calculator is given");
    tools::Tokenizer tok(OptionsMap()["description"].as<std::string>(),
                         " ,\n\t");
    // loop over the names in the description string
    for (const std::string& n : tok) {
      if (xtp::Calculators().IsRegistered(n)) {
        PrintDescription(std::cout, n, helpdir, Application::HelpLong);
      } else {
        std::cout << "Calculator " << n << " does not exist\n";
      }
    }
    StopExecution();
    return true;
  }

  xtp::StateApplication::EvaluateOptions();
  CheckRequired("execute", "Nothing to do here: Abort.");

  tools::Tokenizer calcs(OptionsMap()["execute"].as<std::string>(), " ,\n\t");
  std::vector<std::string> calc_string = calcs.ToVector();
  if (calc_string.size() != 1) {
    throw std::runtime_error(
        "You can only run one calculator at the same time.");
  }

  if (xtp::Calculators().IsRegistered(calc_string[0])) {
    xtp::StateApplication::SetCalculator(
        xtp::Calculators().Create(calc_string[0]));
    _options.LoadFromXML(_op_vm["options"].as<std::string>());
  } else {
    std::cout << "Calculator " << calc_string[0] << " does not exist\n";
    StopExecution();
  }

  return true;
}

int main(int argc, char** argv) {

  XtpRun xtprun;
  return xtprun.Exec(argc, argv);
}