table.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.
 *
 */
 
#ifndef VOTCA_TOOLS_TABLE_H
#define VOTCA_TOOLS_TABLE_H
 
// Standard includes
#include <string>
#include <vector>
 
// Local VOTCA includes
#include "eigen.h"
#include "types.h"
 
namespace votca {
namespace tools {
 
class Table {
 public:
  void clear();
 
  void GenerateGridSpacing(double min, double max, double spacing);
  void resize(Index N);
  Index size() const { return x_.size(); }
 
  double &x(Index i) { return x_[i]; }
  double &y(Index i) { return y_[i]; }
 
  const double &x(Index i) const { return x_[i]; }
  const double &y(Index i) const { return y_[i]; }
  char &flags(Index i) { return flags_[i]; }
  double &yerr(Index i) { return yerr_[i]; }
 
  void set(const Index &i, const double &x, const double &y) {
    x_[i] = x;
    y_[i] = y;
  }
  void set(const Index &i, const double &x, const double &y,
           const char &flags) {
    x_[i] = x;
    y_[i] = y;
    flags_[i] = flags;
  }
  void set(const Index &i, const double &x, const double &y, const char &flags,
           const double &yerr) {
    x_[i] = x;
    y_[i] = y;
    flags_[i] = flags;
    yerr_[i] = yerr;
  }
 
  void set_comment(const std::string comment) {
    has_comment_ = true;
    comment_line_ = comment;
  }
 
  void Load(std::string filename);
  void Save(std::string filename) const;
 
  void Smooth(Index Nsmooth);
 
  bool GetHasYErr() { return has_yerr_; }
  void SetHasYErr(bool has_yerr) { has_yerr_ = has_yerr; }
 
  double getMaxY() const;
  double getMinY() const;
  double getMaxX() const;
  double getMinX() const;
 
  Eigen::VectorXd &x() { return x_; }
  Eigen::VectorXd &y() { return y_; }
  std::vector<char> &flags() { return flags_; }
  Eigen::VectorXd &yerr() { return yerr_; }
 
  void push_back(double x, double y, char flags = ' ');
 
  const std::string &getErrorDetails() { return error_details_; }
 
  void setErrorDetails(std::string str) { error_details_ = str; }
 
 private:
  Eigen::VectorXd x_;
  Eigen::VectorXd y_;
  std::vector<char> flags_;
  Eigen::VectorXd yerr_;
  std::string error_details_ = "";
 
  bool has_yerr_ = false;
  bool has_comment_ = false;
 
  friend std::ostream &operator<<(std::ostream &out, const Table &t);
  friend std::istream &operator>>(std::istream &in, Table &t);
 
  std::string comment_line_;
};
 
}  // namespace tools
}  // namespace votca
#endif  // VOTCA_TOOLS_TABLE_H