log2mps.h

Go to the documentation of this file.

/*
 *            Copyright 2009-2023 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.
 *
 */
 
#pragma once
#ifndef VOTCA_XTP_LOG2MPS_H
#define VOTCA_XTP_LOG2MPS_H
 
// Third party includes
#include <boost/format.hpp>
 
// Local VOTCA includes
#include "votca/xtp/classicalsegment.h"
#include "votca/xtp/qmpackagefactory.h"
#include "votca/xtp/qmtool.h"
 
namespace votca {
namespace xtp {
 
class Log2Mps final : public QMTool {
 public:
  Log2Mps() = default;
  ~Log2Mps() = default;
 
  std::string Identify() const { return "log2mps"; }
 
 protected:
  void ParseOptions(const tools::Property &user_options);
  bool Run();
 
 private:
  std::string package_;
  std::string logfile_;
  std::string mpsfile_;
};
 
void Log2Mps::ParseOptions(const tools::Property &options) {
 
  QMPackageFactory{};
 
  package_ = options.get(".dftpackage").as<std::string>();
 
  if (package_ == "xtp") {
    throw std::runtime_error(
        "XTP has no log file. For xtp package just run the partialcharges tool "
        "on you .orb file");
  }
 
  logfile_ = options.ifExistsReturnElseReturnDefault<std::string>(
      ".input", job_name_ + ".log");
 
  mpsfile_ = options.ifExistsReturnElseReturnDefault<std::string>(
      ".output", job_name_ + ".mps");
 
  std::cout << "\n... ... " << logfile_ << " => " << mpsfile_ << "\n";
}
 
bool Log2Mps::Run() {
 
  // Logger (required for QM package, so we can just as well use it)
  Logger log;
  log.setCommonPreface("\n... ...");
  log.setReportLevel(Log::current_level);
  log.setMultithreading(true);
 
  // Set-up QM package
  XTP_LOG(Log::error, log) << "Using package <" << package_ << ">"
                           << std::flush;
 
  std::unique_ptr<QMPackage> qmpack =
      std::unique_ptr<QMPackage>(QMPackageFactory().Create(package_));
  qmpack->setLog(&log);
  qmpack->setRunDir(".");
  qmpack->setLogFileName(logfile_);
 
  // Create orbitals, fill with life & extract QM atoms
 
  StaticSegment atoms = qmpack->GetCharges();
 
  // Sanity checks, total charge
 
  if (atoms.size() < 1) {
    throw std::runtime_error("ERROR No charges extracted from " + logfile_);
  }
 
  double Q = atoms.CalcTotalQ();
  XTP_LOG(Log::error, log) << atoms.size()
                           << " QM atoms, total charge Q = " << Q << std::flush;
 
  std::string tag =
      "::LOG2MPS " + (boost::format("(log-file='%1$s' : %2$d QM atoms)") %
                      logfile_ % atoms.size())
                         .str();
  atoms.WriteMPS(mpsfile_, tag);
  return true;
}
 
}  // namespace xtp
}  // namespace votca
 
#endif  // VOTCA_XTP_LOG2MPS_H