cia.cc

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/* Copyright (C) 2012 Stefan Buehler <sbuehler@ltu.se>
 
 This program is free software; you can redistribute it and/or modify it
 under the terms of the GNU General Public License as published by the
 Free Software Foundation; either version 2, or (at your option) any
 later version.
 
 This program is distributed in the hope that it will be useful,
 but WITHOUT ANY WARRANTY; without even the implied warranty of
 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 GNU General Public License for more details.
 
 You should have received a copy of the GNU General Public License
 along with this program; if not, write to the Free Software
 Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307,
 USA. */
 
#include "arts_constants.h"
#include "check_input.h"
#include "cia.h"
#include <cmath>
#include "species_tags.h"
#include "absorption.h"
#include "file.h"
#include "interpolation_lagrange.h"
 
inline constexpr Numeric SPEED_OF_LIGHT=Constant::speed_of_light;
 
void cia_interpolation(VectorView result,
                       ConstVectorView f_grid,
                       const Numeric& temperature,
                       const GriddedField2& cia_data,
                       const Numeric& T_extrapolfac,
                       const Index& robust,
                       const Verbosity& verbosity) {
  CREATE_OUTS;
 
  const Index nf = f_grid.nelem();
 
  // Assert that result vector has right size:
  ARTS_ASSERT(result.nelem() == nf);
 
  // Get data grids:
  ConstVectorView data_f_grid = cia_data.get_numeric_grid(0);
  ConstVectorView data_T_grid = cia_data.get_numeric_grid(1);
 
  if (out3.sufficient_priority()) {
    // Some detailed information to the most verbose output stream:
    ostringstream os;
    os << "    f_grid:      " << f_grid[0] << " - " << f_grid[nf - 1] << " Hz\n"
       << "    data_f_grid: " << data_f_grid[0] << " - "
       << data_f_grid[data_f_grid.nelem() - 1] << " Hz\n"
       << "    temperature: " << temperature << " K\n"
       << "    data_T_grid: " << data_T_grid[0] << " - "
       << data_T_grid[data_T_grid.nelem() - 1] << " K\n";
    out3 << os.str();
  }
 
  // Initialize result to zero (important for those frequencies outside the data grid).
  result = 0;
 
  // We want to return result zero for all f_grid points that are outside the
  // data_f_grid, because some CIA datasets are defined only where the absorption
  // is not zero. So, we have to find out which part of f_grid is inside
  // data_f_grid.
  Index i_fstart, i_fstop;
 
  for (i_fstart = 0; i_fstart < nf; ++i_fstart)
    if (f_grid[i_fstart] >= data_f_grid[0]) break;
 
  // Return directly if all frequencies are below data_f_grid:
  if (i_fstart == nf) return;
 
  for (i_fstop = nf - 1; i_fstop >= 0; --i_fstop)
    if (f_grid[i_fstop] <= data_f_grid[data_f_grid.nelem() - 1]) break;
 
  // Return directly if all frequencies are above data_f_grid:
  if (i_fstop == -1) return;
 
  // Extent for active frequency vector:
  const Index f_extent = i_fstop - i_fstart + 1;
 
  if (out3.sufficient_priority()) {
    ostringstream os;
    os << "    " << f_extent << " frequency extraction points starting at "
       << "frequency index " << i_fstart << ".\n";
    out3 << os.str();
  }
 
  // If f_extent is less than one, then the entire data_f_grid is between two
  // grid points of f_grid. (So that we do not have any f_grid points inside
  // data_f_grid.) Return also in this case.
  if (f_extent < 1) return;
 
  // This is the part of f_grid for which we have to do the interpolation.
  ConstVectorView f_grid_active = f_grid[Range(i_fstart, f_extent)];
 
  // We have to create a matching view on the result vector:
  VectorView result_active = result[Range(i_fstart, f_extent)];
 
  // Decide on interpolation orders:
  constexpr Index f_order = 3;
 
  // The frequency grid has to have enough points for this interpolation
  // order, otherwise throw a runtime error.
  if (data_f_grid.nelem() < f_order + 1) {
    ostringstream os;
    os << "Not enough frequency grid points in CIA data.\n"
       << "You have only " << data_f_grid.nelem() << " grid points.\n"
       << "But need at least " << f_order + 1 << ".";
    throw runtime_error(os.str());
  }
 
  // For T we have to be adaptive, since sometimes there is only one T in
  // the data
  Index T_order;
  switch (data_T_grid.nelem()) {
    case 1:
      T_order = 0;
      break;
    case 2:
      T_order = 1;
      break;
    case 3:
      T_order = 2;
      break;
    default:
      T_order = 3;
      break;
  }
 
  // Check if frequency is inside the range covered by the data:
  chk_interpolation_grids("Frequency interpolation for CIA continuum",
                          data_f_grid,
                          f_grid_active,
                          f_order);
 
  // Check if temperature is inside the range covered by the data:
  if (T_order > 0) {
    try {
      chk_interpolation_grids("Temperature interpolation for CIA continuum",
                              data_T_grid,
                              temperature,
                              T_order,
                              T_extrapolfac);
    } catch (const std::runtime_error& e) {
      //            cout << "Gotcha!\n";
      if (robust) {
        // Just return NANs, but continue.
        result_active = NAN;
        return;
      } else {
        // Re-throw the exception.
        throw runtime_error(e.what());
      }
    }
  }
  
  // Find frequency grid positions:
  const auto f_lag = Interpolation::FixedLagrangeVector<f_order>(f_grid_active, data_f_grid);
  
  // Do the rest of the interpolation.
  if (T_order == 0) {
    // No temperature interpolation in this case, just a frequency interpolation.
    result_active = reinterp(cia_data.data(joker, 0), interpweights(f_lag), f_lag);
  } else {
    // Temperature and frequency interpolation.
    const auto Tnew = std::array<double, 1>{temperature};
    if (T_order == 1) {
      const auto T_lag = Interpolation::FixedLagrangeVector<1>(Tnew, data_T_grid);
      result_active = reinterp(cia_data.data, interpweights(f_lag, T_lag), f_lag, T_lag).reduce_rank<0>();
    } else if (T_order == 2) {
      const auto T_lag = Interpolation::FixedLagrangeVector<2>(Tnew, data_T_grid);
      result_active = reinterp(cia_data.data, interpweights(f_lag, T_lag), f_lag, T_lag).reduce_rank<0>();
    } else if (T_order == 3) {
      const auto T_lag = Interpolation::FixedLagrangeVector<3>(Tnew, data_T_grid);
      result_active = reinterp(cia_data.data, interpweights(f_lag, T_lag), f_lag, T_lag).reduce_rank<0>();
    } else {
      throw std::runtime_error("Cannot have this T_order, you must update the code...");
    }
  }
 
  //    cout << "result_active before: " << result_active << endl;
 
  // Set negative values to zero. (These could happen due to overshooting
  // of the higher order interpolation.)
  for (Index i = 0; i < result_active.nelem(); ++i)
    if (result_active[i] < 0) result_active[i] = 0;
 
  //    cout << "result_active after: " << result_active << endl;
}
 
Index cia_get_index(const ArrayOfCIARecord& cia_data,
                    const Species::Species sp1,
                    const Species::Species sp2) {
  for (Index i = 0; i < cia_data.nelem(); i++)
    if ((cia_data[i].Species(0) == sp1 && cia_data[i].Species(1) == sp2) ||
        (cia_data[i].Species(0) == sp2 && cia_data[i].Species(1) == sp1))
      return i;
 
  return -1;
}
 
// Documentation in header file.
void CIARecord::Extract(VectorView result,
                        ConstVectorView f_grid,
                        const Numeric& temperature,
                        const Index& dataset,
                        const Numeric& T_extrapolfac,
                        const Index& robust,
                        const Verbosity& verbosity) const {
  // If there is more than one dataset available for this species pair,
  // we have to decide on which one to use. The rest is done by helper function
  // cia_interpolate.
 
  // Make sure dataset index exists
  if (dataset >= mdata.nelem()) {
    ostringstream os;
    os << "There are only " << mdata.nelem() << " datasets in this CIA file.\n"
       << "But you are trying to use dataset " << dataset
       << ". (Zero-based indexing.)";
    throw runtime_error(os.str());
  }
 
  // Get a handle on this dataset:
  const GriddedField2& this_cia = mdata[dataset];
 
  cia_interpolation(
      result, f_grid, temperature, this_cia, T_extrapolfac, robust, verbosity);
}
 
// Documentation in header file.
String CIARecord::MoleculeName(const Index i) const {
  // Assert that i is 0 or 1:
  ARTS_ASSERT(i >= 0);
  ARTS_ASSERT(i <= 1);
 
  // The function species_name_from_species_index internally does an assertion
  // that the species with this index really exists.
  return Species::toShortName(mspecies[i]);
}
 
// Documentation in header file.
void CIARecord::SetMoleculeName(const Index i, const String& name) {
  // Assert that i is 0 or 1:
  ARTS_ASSERT(i >= 0);
  ARTS_ASSERT(i <= 1);
 
  // Find out the species index for name:
  Species::Species spec_ind = Species::fromShortName(name);
 
  // Function species_index_from_species_name returns -1 if the species does
  // not exist. Check this:
  ARTS_USER_ERROR_IF(not good_enum(spec_ind),
      "Species does not exist in ARTS: ", name)
 
  // Assign species:
  mspecies[i] = spec_ind;
}
 
 
void CIARecord::ReadFromCIA(const String& filename,
                            const Verbosity& verbosity) {
  CREATE_OUT2;
 
  ifstream is;
 
  out2 << "  Reading file: " << filename << "\n";
  open_input_file(is, filename);
 
  // Number of points for spectral range in current dataset
  Index npoints = -1;
 
  // Min/max wave numbers for this dataset
  Numeric wave_min = -1.;
  Numeric wave_max = -1.;
 
  // Current dataset index
  Index ndataset = -1;
 
  // Current set in dataset
  Index nset = -1;
 
  // Frequency, temp and cia values for current dataset
  Vector freq;
  ArrayOfNumeric temp;
  ArrayOfVector cia;
 
  // Keep track of current line in file
  Index nline = 0;
 
  mdata.resize(0);
  istringstream istr;
 
  while (is) {
    String line;
 
    // Extract needed information from dataset header line
    nline++;
    getline(is, line);
    if (is.eof()) continue;
 
    if (line.nelem() < 100) {
      ostringstream os;
      os << "Error in line " << nline << " reading CIA catalog file "
         << filename << endl
         << "Header line unexpectedly short: " << endl
         << line;
 
      throw runtime_error(os.str());
    }
 
    if (is.bad()) {
      ostringstream os;
      os << "Error in line " << nline << " reading CIA catalog file "
         << filename << endl;
 
      throw runtime_error(os.str());
    }
 
    line.erase(0, 20);
 
    // Data for current set
    Index set_npoints;
    Numeric set_temp = NAN;
    Numeric set_wave_min = NAN;
    Numeric set_wave_max = NAN;
 
    istr.str(line);
    istr.clear();
    istr >> double_imanip() >> set_wave_min >> set_wave_max;
    istr >> set_npoints;
    istr >> double_imanip() >> set_temp;
 
    if (!istr || std::isnan(set_temp) || std::isnan(set_wave_min) ||
        std::isnan(set_wave_max)) {
      ostringstream os;
      os << "Error in line " << nline << " reading CIA catalog file "
         << filename << endl;
 
      throw runtime_error(os.str());
    }
 
    // If the min/max wave numbers of this set are different from the
    // previous one, a new dataset starts
    if (npoints == -1 || wave_min != set_wave_min || wave_max != set_wave_max) {
      if (ndataset != -1) AppendDataset(freq, temp, cia);
 
      npoints = set_npoints;
      ndataset++;
      wave_min = set_wave_min;
      wave_max = set_wave_max;
      nset = 0;
      freq.resize(set_npoints);
      temp.resize(0);
      cia.resize(0);
    }
    if (npoints != set_npoints) {
      ostringstream os;
      os << "Error in line " << nline << " reading CIA catalog file "
         << filename << endl
         << "Inconsistent number of data points. Expected " << npoints
         << ", got " << set_npoints;
 
      throw runtime_error(os.str());
    }
 
    temp.push_back(set_temp);
    cia.push_back(Vector(npoints));
 
    // Read dataset
    for (Index i = 0; i < npoints; i++) {
      Numeric w, c;
 
      nline++;
      getline(is, line);
 
      w = c = NAN;
      istr.str(line);
      istr.clear();
      istr >> w >> c;
 
      if (std::isnan(w) || std::isnan(c) || is.bad() || istr.bad()) {
        ostringstream os;
        os << "Error in line " << nline << " reading CIA catalog file "
           << filename << ":" << endl
           << line;
 
        throw runtime_error(os.str());
      }
 
      // Convert wavenumbers to Herz:
      freq[i] = 100. * w * SPEED_OF_LIGHT;
 
      // Convert binary absorption cross-sections from
      // cm^5 molec^(-2) to m^5 molec^(-2):
      cia[nset][i] = c / 1e10;
    }
 
    nset++;
  }
 
  if (is.bad()) {
    ostringstream os;
    os << "Error in line " << nline << " reading CIA catalog file " << filename
       << endl;
 
    throw runtime_error(os.str());
  }
 
  AppendDataset(freq, temp, cia);
 
  //    // For debugging
  //    for(Index i = 0; i < mdata.nelem(); i++)
  //    {
  //        cout << i << " ";
  //        cout << mdata[i].get_numeric_grid(0).nelem() << " ";
  //        cout << mdata[i].get_numeric_grid(1).nelem() << endl;
  //    }
}
 
void CIARecord::AppendDataset(const Vector& freq,
                              const ArrayOfNumeric& temp,
                              const ArrayOfVector& cia) {
  GriddedField2 dataset;
  dataset.resize(freq.nelem(), temp.nelem());
  dataset.set_grid(0, freq);
  dataset.set_grid_name(0, "Frequency");
 
  Vector temp_t;
  temp_t = temp;
  dataset.set_grid(1, temp_t);
  dataset.set_grid_name(1, "Temperature");
 
  for (Index t = 0; t < temp.nelem(); t++) dataset.data(joker, t) = cia[t];
  mdata.push_back(dataset);
}
 
void CIARecord::AppendDataset(const CIARecord& c2) {
  for (Index ii = 0; ii < c2.DatasetCount(); ii++) {
    mdata.push_back(c2.Dataset(ii));
  }
}
 
 
ostream& operator<<(ostream& os, const CIARecord& /* cr */) {
  os << "CIARecord output operator not yet implemented." << endl;
  return os;
}