partialcharges.h

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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.
 *
 */
 
#pragma once
#ifndef VOTCA_XTP_PARTIALCHARGES_H
#define VOTCA_XTP_PARTIALCHARGES_H
 
// Standard includes
#include <cstdio>
 
// Third party includes
#include <boost/filesystem.hpp>
 
// Local VOTCA includes
#include "votca/xtp/esp2multipole.h"
#include "votca/xtp/logger.h"
 
namespace votca {
namespace xtp {
 
class Partialcharges final : public QMTool {
 public:
  Partialcharges() = default;
  ~Partialcharges() = default;
 
  std::string Identify() const { return "partialcharges"; }
 
 protected:
  void ParseOptions(const tools::Property& user_options);
  bool Run();
 
 private:
  std::string orbfile_;
  std::string output_file_;
  tools::Property esp_options_;
 
  Logger log_;
};
 
void Partialcharges::ParseOptions(const tools::Property& options) {
 
  orbfile_ = options.ifExistsReturnElseReturnDefault<std::string>(
      ".input", job_name_ + ".orb");
  output_file_ = options.ifExistsReturnElseReturnDefault<std::string>(
      ".output", job_name_ + ".mps");
  esp_options_ = options.get(".esp2multipole");
}
 
bool Partialcharges::Run() {
  log_.setReportLevel(Log::current_level);
  log_.setMultithreading(true);
 
  log_.setCommonPreface("\n... ...");
 
  Orbitals orbitals;
  XTP_LOG(Log::error, log_)
      << " Loading QM data from " << orbfile_ << std::flush;
  orbitals.ReadFromCpt(orbfile_);
  Esp2multipole esp2multipole = Esp2multipole(log_);
  esp2multipole.Initialize(esp_options_);
  StaticSegment seg = esp2multipole.Extractingcharges(orbitals);
  seg.WriteMPS(output_file_, esp2multipole.GetStateString());
 
  XTP_LOG(Log::error, log_)
      << "Written charges to " << output_file_ << std::flush;
 
  return true;
}
 
}  // namespace xtp
}  // namespace votca
 
#endif  // VOTCA_XTP_PARTIALCHARGES_H