resultfile.h

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/*
 *            Copyright 2009-2026 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_RESULTFILE_H
#define VOTCA_XTP_RESULTFILE_H
 
// Standard includes
#include <fstream>
#include <iomanip>
#include <sstream>
#include <stdexcept>
#include <string>
 
// VOTCA includes
#include <votca/tools/types.h>
 
namespace votca {
namespace xtp {

class ResultFile {
 public:
  explicit ResultFile(const std::string& title) {
    text_ << "# " << title << "\n# key value unit\n";
    text_ << std::setprecision(12);
  }
 
  void Add(const std::string& key, double value, const std::string& unit) {
    text_ << key << " " << value << " " << unit << "\n";
  }
  void Add(const std::string& key, Index value) {
    text_ << key << " " << value << " -\n";
  }
  void Add(const std::string& key, const std::string& value) {
    text_ << key << " " << value << " -\n";
  }
 
  void Write(const std::string& filename) const {
    std::ofstream out(filename);
    if (!out) {
      throw std::runtime_error("Cannot write " + filename);
    }
    out << text_.str();
  }
 
 private:
  std::stringstream text_;
};
 
}  // namespace xtp
}  // namespace votca
 
#endif  // VOTCA_XTP_RESULTFILE_H