slabcc_input.hpp

#pragma once
#include "INIReader.h"
#include "slabcc_math.hpp"

// references to the input data variables
struct input_data {
  std::string &CHGCAR_neutral, &LOCPOT_charged, &LOCPOT_neutral,
      &CHGCAR_charged, &opt_algo;
  arma::mat &charge_position;
  arma::rowvec &charge_fraction;
  arma::mat &charge_sigma, &charge_rotations;
  arma::rowvec3 &slabcenter;
  arma::rowvec &diel_in, &diel_out;
  arma::uword &normal_direction;
  arma::rowvec2 &interfaces;
  double &diel_erf_beta, &opt_tol;
  bool &optimize, &optimize_charge_position, &optimize_charge_sigma,
      &optimize_charge_rotation, &optimize_charge_fraction, &optimize_interface,
      &extrapolate, &model_2D, &trivariate;
  double &opt_grid_x, &extrapol_grid_x;
  int &max_eval, &max_time, &extrapol_steps_num;
  double &extrapol_steps_size;

  // read the input variables from the input_file
  void parse(const std::string &input_file) const;

  // sanity checks on the input parameters
  void verify() const;
};