Remove more globals (#3738)

Partial fix for #2628

src/core/reaction_ensemble.cpp

@@ -423,19 +423,18 @@ void WangLandauReactionEnsemble::on_end_reaction(int &accepted_state) {
  * randomly in the box. Matching particles simply change the types. If there
  * are more reactants than products, old reactant particles are deleted.
  */
-bool ReactionAlgorithm::generic_oneway_reaction(int reaction_id) {
+void ReactionAlgorithm::generic_oneway_reaction(int reaction_id) {
 
   SingleReaction &current_reaction = reactions[reaction_id];
   current_reaction.tried_moves += 1;
-  bool reaction_is_accepted = false;
   particle_inside_exclusion_radius_touched = false;
   int old_state_index = -1; // for Wang-Landau algorithm
   on_reaction_entry(old_state_index);
   if (!all_reactant_particles_exist(reaction_id)) {
     // makes sure, no incomplete reaction is performed -> only need to consider
     // rollback of complete reactions
     on_reaction_rejection_directly_after_entry(old_state_index);
-    return reaction_is_accepted;
+    return;
   }
 
   // calculate potential energy
@@ -510,7 +509,6 @@ bool ReactionAlgorithm::generic_oneway_reaction(int reaction_id) {
       delete_particle(to_be_deleted_hidden_ids[i]); // delete particle
     }
     current_reaction.accepted_moves += 1;
-    reaction_is_accepted = true;
   } else {
     // reject
     accepted_state = old_state_index;
@@ -524,10 +522,8 @@ bool ReactionAlgorithm::generic_oneway_reaction(int reaction_id) {
     // 3) restore previously changed reactant particles
     restore_properties(changed_particles_properties,
                        number_of_saved_properties);
-    reaction_is_accepted = false;
   }
   on_end_reaction(accepted_state);
-  return reaction_is_accepted;
 }
 
 /**
@@ -759,7 +755,6 @@ int WangLandauReactionEnsemble::on_mc_use_WL_get_new_state() {
 bool ReactionAlgorithm::do_global_mc_move_for_particles_of_type(
     int type, int particle_number_of_type_to_be_changed, bool use_wang_landau) {
   m_tried_configurational_MC_moves += 1;
-  bool got_accepted = false;
   particle_inside_exclusion_radius_touched = false;
 
   int old_state_index = -1;
@@ -774,7 +769,7 @@ bool ReactionAlgorithm::do_global_mc_move_for_particles_of_type(
     if (use_wang_landau) {
       on_mc_rejection_directly_after_entry(old_state_index);
     }
-    return got_accepted;
+    return false;
   }
 
   const double E_pot_old = calculate_current_potential_energy_of_system();
@@ -866,21 +861,20 @@ bool ReactionAlgorithm::do_global_mc_move_for_particles_of_type(
   if (m_uniform_real_distribution(m_generator) < bf) {
     // accept
     m_accepted_configurational_MC_moves += 1;
-    got_accepted = true;
     if (use_wang_landau) {
       on_mc_accept(new_state_index);
     }
-  } else {
-    // reject
-    // modify wang_landau histogram and potential
-    if (use_wang_landau) {
-      on_mc_reject(old_state_index);
-    }
-    // create particles again at the positions they were
-    for (int i = 0; i < particle_number_of_type_to_be_changed; i++)
-      place_particle(p_id_s_changed_particles[i], &particle_positions[3 * i]);
+    return true;
   }
-  return got_accepted;
+  // reject
+  // modify wang_landau histogram and potential
+  if (use_wang_landau) {
+    on_mc_reject(old_state_index);
+  }
+  // create particles again at the positions they were
+  for (int i = 0; i < particle_number_of_type_to_be_changed; i++)
+    place_particle(p_id_s_changed_particles[i], &particle_positions[3 * i]);
+  return false;
 }
 
 ///////////////////////////////////////////// Wang-Landau algorithm
@@ -1246,13 +1240,9 @@ double WangLandauReactionEnsemble::calculate_acceptance_probability(
  */
 int WangLandauReactionEnsemble::do_reaction(int reaction_steps) {
   m_WL_tries += reaction_steps;
-  bool got_accepted = false;
   for (int step = 0; step < reaction_steps; step++) {
     int reaction_id = i_random(reactions.size());
-    got_accepted = generic_oneway_reaction(reaction_id);
-    if (got_accepted) {
-      m_WL_accepted_moves += 1;
-    }
+    generic_oneway_reaction(reaction_id);
     if (can_refine_wang_landau_one_over_t() && m_WL_tries % 10000 == 0) {
       // check for convergence
       if (achieved_desired_number_of_refinements_one_over_t()) {

src/core/reaction_ensemble.hpp

@@ -166,7 +166,7 @@ class ReactionAlgorithm {
 
 protected:
   std::vector<int> m_empty_p_ids_smaller_than_max_seen_particle;
-  bool generic_oneway_reaction(int reaction_id);
+  void generic_oneway_reaction(int reaction_id);
   virtual void on_reaction_entry(int &old_state_index) {}
   virtual void
   on_reaction_rejection_directly_after_entry(int &old_state_index) {}
@@ -209,10 +209,6 @@ class ReactionAlgorithm {
       std::vector<int> &reactant_coefficients,
       std::vector<int> &product_coefficients); // should only be used when
                                                // defining a new reaction
-  int m_invalid_charge =
-      -10000; // this is the default charge which is assigned to a type which
-              // occurs in a reaction. this charge has to be overwritten. if it
-              // is not overwritten the reaction ensemble will complain.
   void replace_particle(int p_id, int desired_type);
   int create_particle(int desired_type);
   void hide_particle(int p_id, int previous_type);
@@ -319,7 +315,6 @@ class WangLandauReactionEnsemble : public ReactionAlgorithm {
   double wang_landau_parameter = 1.0; // equals the logarithm to basis e of the
   // modification factor of the degeneracy of
   // states when the state is visited
-  double initial_wang_landau_parameter = 1.0;
 
   int int_fill_value = -10;
   double double_fill_value = -10.0;
@@ -341,7 +336,6 @@ class WangLandauReactionEnsemble : public ReactionAlgorithm {
 
   void update_wang_landau_potential_and_histogram(
       int index_of_state_after_acceptance_or_rejection);
-  int m_WL_accepted_moves = 0;
   int m_WL_tries = 0;
   bool can_refine_wang_landau_one_over_t();
   bool m_system_is_in_1_over_t_regime = false;

src/python/espressomd/cellsystem.pyx

@@ -18,7 +18,7 @@
 #
 from .grid cimport node_grid
 from . cimport integrate
-from .globals cimport FIELD_SKIN, FIELD_NODEGRID, FIELD_MAXNUMCELLS, FIELD_MINNUMCELLS
+from .globals cimport FIELD_SKIN, FIELD_NODEGRID
 from .globals cimport verlet_reuse, skin
 from .globals cimport mpi_bcast_parameter
 from .cellsystem cimport dd, cell_structure

src/python/espressomd/globals.pxd

@@ -23,8 +23,6 @@ cdef extern from "global.hpp":
     int FIELD_BOXL
     int FIELD_SKIN
     int FIELD_NODEGRID
-    int FIELD_MAXNUMCELLS
-    int FIELD_MINNUMCELLS
     int FIELD_NPTISO_PISTON
     int FIELD_NPTISO_PDIFF
     int FIELD_PERIODIC

src/python/espressomd/reaction_ensemble.pxd

@@ -45,7 +45,6 @@ cdef extern from "reaction_ensemble.hpp" namespace "ReactionEnsemble":
         void delete_reaction(int reaction_id)
 
         vector[SingleReaction] reactions
-        int nr_different_types
         map[int, double] charges_of_types
         double temperature
         double exclusion_radius
@@ -65,8 +64,6 @@ cdef extern from "reaction_ensemble.hpp" namespace "ReactionEnsemble":
     cdef cppclass CWangLandauReactionEnsemble "ReactionEnsemble::WangLandauReactionEnsemble"(CReactionAlgorithm):
         CWangLandauReactionEnsemble(int seed)
         double wang_landau_parameter
-        double initial_wang_landau_parameter
-        int number_of_monte_carlo_moves_between_check_of_convergence
         double final_wang_landau_parameter
         string output_filename
         vector[double] minimum_energies_at_flat_index