Set and use max number of threads in refine_direct() in the api

pemsley · Nov 26, 2024 · b91133f · b91133f
1 parent efe1a1a
commit b91133f
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Showing 5 changed files with 10 additions and 3 deletions.
diff --git a/api/coot-molecule.cc b/api/coot-molecule.cc
@@ -2399,6 +2399,7 @@ coot::molecule_t::get_fixed_atoms() const {
 
 int
 coot::molecule_t::refine_direct(std::vector<mmdb::Residue *> rv, const std::string &alt_loc, const clipper::Xmap<float> &xmap,
+                                unsigned int max_number_of_threads,
                                 float map_weight, int n_cycles, const coot::protein_geometry &geom,
                                 bool do_rama_plot_restraints, float rama_plot_weight,
                                 bool do_torsion_restraints, float torsion_weight,
@@ -2447,7 +2448,7 @@ coot::molecule_t::refine_direct(std::vector<mmdb::Residue *> rv, const std::stri
    if (do_torsion_restraints) flags = TYPICAL_RESTRAINTS_WITH_TORSIONS;
    pseudo_restraint_bond_type pseudos = NO_PSEUDO_BONDS;
 
-   int n_threads = 4; // coot::get_max_number_of_threads();
+   int n_threads = max_number_of_threads;
    ctpl::thread_pool thread_pool(n_threads);
    restraints.thread_pool(&thread_pool, n_threads);
 

diff --git a/api/coot-molecule.hh b/api/coot-molecule.hh
@@ -1133,6 +1133,7 @@ namespace coot {
 
       //! real space refinement
       int refine_direct(std::vector<mmdb::Residue *> rv, const std::string &alt_loc, const clipper::Xmap<float> &xmap,
+                        unsigned int max_number_of_threads,
                         float map_weight, int n_cycles, const coot::protein_geometry &geom,
                         bool do_rama_plot_restraints, float rama_plot_weight,
                         bool do_torsion_restraints, float torsion_weight,

diff --git a/api/molecules-container-nanobind.cc b/api/molecules-container-nanobind.cc
@@ -398,6 +398,7 @@ NB_MODULE(chapi, m) {
     .def("set_make_backups",&molecules_container_t::set_make_backups)
     .def("set_map_sampling_rate",&molecules_container_t::set_map_sampling_rate)
     .def("set_map_weight",&molecules_container_t::set_map_weight)
+    .def("set_max_number_of_threads",&molecules_container_t::set_max_number_of_threads)
     .def("set_molecule_name",&molecules_container_t::set_molecule_name)
     .def("set_rama_plot_restraints_weight",&molecules_container_t::set_rama_plot_restraints_weight)
     .def("set_refinement_is_verbose",&molecules_container_t::set_refinement_is_verbose)

diff --git a/api/molecules-container.cc b/api/molecules-container.cc
@@ -2891,11 +2891,15 @@ molecules_container_t::refine_direct(int imol, std::vector<mmdb::Residue *> rv,
                 << " and imol_refinement_map " << imol_refinement_map
                 << std::endl;
 
+   // this is not stored in molecules_container!
+   unsigned int max_number_of_threads = thread_pool.size();
+
    int status = 0;
    if (is_valid_model_molecule(imol)) {
       if (is_valid_map_molecule(imol_refinement_map)) {
          const clipper::Xmap<float> &xmap = molecules[imol_refinement_map].xmap;
-         status = molecules[imol].refine_direct(rv, alt_loc, xmap, map_weight, n_cycles, geom,
+         status = molecules[imol].refine_direct(rv, alt_loc, xmap, max_number_of_threads,
+                                                map_weight, n_cycles, geom,
                                        use_rama_plot_restraints, rama_plot_restraints_weight,
                                        use_torsion_restraints, torsion_restraints_weight,
                                        refinement_is_quiet);

diff --git a/src/c-interface.cc b/src/c-interface.cc
@@ -2108,7 +2108,7 @@ void set_map_radius_em(float radius) {
    for (int ii=0; ii<g.n_molecules(); ii++)
       g.molecules[ii].update_map(true);
    graphics_draw();
-   std::string cmd = "set-radius-em";
+   std::string cmd = "set-map-radius-em";
    std::vector<coot::command_arg_t> args;
    args.push_back(radius);
    add_to_history_typed(cmd, args);