sfcalc-genmap.hh

/*
 * coot-utils/sfcalc-genmap.hh
 *
 * Copyright 2020 by Medical Research Council
 * Author: Paul Emsley
 *
 * This file is part of Coot
 *
 * This program is free software; you can redistribute it and/or modify
 * it under the terms of the GNU Lesser General Public License as published
 * by the Free Software Foundation; either version 3 of the License, 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
 * Lesser General Public License for more details.
 *
 * You should have received a copies of the GNU General Public License and
 * the GNU Lesser General Public License along with this program; if not,
 * write to the Free Software Foundation, Inc., 51 Franklin Street,
 * Fifth Floor, Boston, MA, 02110-1301, USA.
 * See http://www.gnu.org/licenses/
 *
 */
 
#ifndef SFCALC_GENMAP_HH
#define SFCALC_GENMAP_HH
 
#include <mmdb2/mmdb_manager.h>
#include <clipper/core/hkl_datatypes.h>
#include <clipper/core/xmap.h>
 
namespace coot {
 
   namespace util {
 
      class sfcalc_genmap_stats_t {
      public:
         class loc_table_t {
         public:
            class loc_table_item_t {
            public:
               float invresolsq;
               float scale;
               float lack_of_closure;
               loc_table_item_t(float i, float s, float loc) : invresolsq(i), scale(s), lack_of_closure(loc) {}
            };
            std::vector<loc_table_item_t> items;
            loc_table_t() {}
            void add(const loc_table_item_t &item) {
               items.push_back(item);
            }
            std::size_t size() const { return items.size(); }
         };
         float r_factor;
         float free_r_factor;
         float bulk_solvent_volume;
         float bulk_correction;
         unsigned int n_splines;
         loc_table_t loc_table;
         sfcalc_genmap_stats_t(float r_factor_in, float free_r_factor, float bulk_solvent_volume, float bulk_correction, unsigned int n_splines,
                               const loc_table_t &loc_table) : r_factor(r_factor_in), free_r_factor(free_r_factor), bulk_solvent_volume(bulk_solvent_volume),
                                                               bulk_correction(bulk_correction), n_splines(n_splines), loc_table(loc_table) {}
         sfcalc_genmap_stats_t() {
            r_factor = -1;
            free_r_factor = -1;
            bulk_solvent_volume = -1;
            bulk_correction = -1;
            n_splines = 0;
         }
      };
 
      void sfcalc_genmap(mmdb::Manager *mol,
                         const clipper::HKL_data<clipper::data32::F_sigF> &fobs,
                         const clipper::HKL_data<clipper::data32::Flag> &free,
                         clipper::Xmap<float> *xmap_p);
 
      sfcalc_genmap_stats_t sfcalc_genmaps_using_bulk_solvent(mmdb::Manager *mol,
                                                              const clipper::HKL_data<clipper::data32::F_sigF> &fobs,
                                                              const clipper::HKL_data<clipper::data32::Flag> &free,
                                                              const clipper::Cell &cell_for_fobs,
                                                              clipper::Xmap<float> *xmap_2fofc_p,
                                                              clipper::Xmap<float> *xmap_fofc_p);
   }
}
 
#endif // SFCALC_GENMAP_HH