Remove particle_data.cpp

Rewrite the EspressoSystemStandAlone class and all particle property
setters, getters and events without MpiCallbacks. Run unit tests in
parallel.

src/core/CMakeLists.txt

@@ -41,7 +41,6 @@ add_library(
   integrate.cpp
   npt.cpp
   partCfg_global.cpp
-  particle_data.cpp
   particle_node.cpp
   polymer.cpp
   pressure.cpp

src/core/EspressoSystemStandAlone.cpp

@@ -20,7 +20,6 @@
 #include "config/config.hpp"
 
 #include "EspressoSystemStandAlone.hpp"
-#include "MpiCallbacks.hpp"
 #include "communication.hpp"
 #include "event.hpp"
 #include "grid.hpp"
@@ -47,48 +46,21 @@ EspressoSystemStandAlone::EspressoSystemStandAlone(int argc, char **argv) {
 #ifdef VIRTUAL_SITES
   set_virtual_sites(std::make_shared<VirtualSitesOff>());
 #endif
-
-  // initialize the MpiCallbacks loop (blocking on worker nodes)
-  mpi_loop();
-}
-
-static void mpi_set_box_length_local(Utils::Vector3d const &value) {
-  set_box_length(value);
-}
-
-static void mpi_set_node_grid_local(Utils::Vector3i const &value) {
-  set_node_grid(value);
-}
-
-static void mpi_set_time_step_local(double const &value) {
-  set_time_step(value);
 }
 
-REGISTER_CALLBACK(mpi_set_box_length_local)
-REGISTER_CALLBACK(mpi_set_node_grid_local)
-REGISTER_CALLBACK(mpi_set_time_step_local)
-
 void EspressoSystemStandAlone::set_box_l(Utils::Vector3d const &box_l) const {
-  if (!head_node)
-    return;
-  mpi_call_all(mpi_set_box_length_local, box_l);
+  set_box_length(box_l);
 }
 
 void EspressoSystemStandAlone::set_node_grid(
     Utils::Vector3i const &node_grid) const {
-  if (!head_node)
-    return;
-  mpi_call_all(mpi_set_node_grid_local, node_grid);
+  ::set_node_grid(node_grid);
 }
 
 void EspressoSystemStandAlone::set_time_step(double time_step) const {
-  if (!head_node)
-    return;
-  mpi_call_all(mpi_set_time_step_local, time_step);
+  ::set_time_step(time_step);
 }
 
 void EspressoSystemStandAlone::set_skin(double new_skin) const {
-  if (!head_node)
-    return;
-  mpi_call_all(mpi_set_skin_local, new_skin);
+  mpi_set_skin_local(new_skin);
 }

src/core/bond_breakage/bond_breakage.cpp

@@ -23,7 +23,6 @@
 #include "communication.hpp"
 #include "errorhandling.hpp"
 #include "event.hpp"
-#include "particle_data.hpp"
 
 #include <utils/mpi/gather_buffer.hpp>
 

src/core/collision.cpp

@@ -193,33 +193,33 @@ void Collision_parameters::initialize() {
       throw std::domain_error("Collision detection particle type for virtual "
                               "sites needs to be >=0");
     }
-    make_particle_type_exist_local(collision_params.vs_particle_type);
+    make_particle_type_exist(collision_params.vs_particle_type);
   }
 
   if (collision_params.mode == CollisionModeType::GLUE_TO_SURF) {
     if (collision_params.vs_particle_type < 0) {
       throw std::domain_error("Collision detection particle type for virtual "
                               "sites needs to be >=0");
     }
-    make_particle_type_exist_local(collision_params.vs_particle_type);
+    make_particle_type_exist(collision_params.vs_particle_type);
 
     if (collision_params.part_type_to_be_glued < 0) {
       throw std::domain_error("Collision detection particle type to be glued "
                               "needs to be >=0");
     }
-    make_particle_type_exist_local(collision_params.part_type_to_be_glued);
+    make_particle_type_exist(collision_params.part_type_to_be_glued);
 
     if (collision_params.part_type_to_attach_vs_to < 0) {
       throw std::domain_error("Collision detection particle type to attach "
                               "the virtual site to needs to be >=0");
     }
-    make_particle_type_exist_local(collision_params.part_type_to_attach_vs_to);
+    make_particle_type_exist(collision_params.part_type_to_attach_vs_to);
 
     if (collision_params.part_type_after_glueing < 0) {
       throw std::domain_error("Collision detection particle type after gluing "
                               "needs to be >=0");
     }
-    make_particle_type_exist_local(collision_params.part_type_after_glueing);
+    make_particle_type_exist(collision_params.part_type_after_glueing);
   }
 
   on_short_range_ia_change();

src/core/constraints/ShapeBasedConstraint.hpp

@@ -77,7 +77,7 @@ class ShapeBasedConstraint : public Constraint {
 
   void set_type(const int &type) {
     part_rep.type() = type;
-    make_particle_type_exist_local(type);
+    make_particle_type_exist(type);
   }
 
   Utils::Vector3d total_force() const;

src/core/electrostatics/scafacos_impl.cpp

@@ -31,7 +31,6 @@
 #include "event.hpp"
 #include "grid.hpp"
 #include "integrate.hpp"
-#include "particle_data.hpp"
 #include "tuning.hpp"
 
 #include <utils/Span.hpp>

src/core/event.cpp

@@ -84,7 +84,7 @@ void on_program_start() {
   cells_re_init(CellStructureType::CELL_STRUCTURE_REGULAR);
 
   /* make sure interaction 0<->0 always exists */
-  make_particle_type_exist_local(0);
+  make_particle_type_exist(0);
 }
 
 void on_integration_start(double time_step) {

src/core/grid.cpp

@@ -28,7 +28,6 @@
 
 #include "communication.hpp"
 #include "event.hpp"
-#include "particle_data.hpp"
 
 #include <utils/Vector.hpp>
 #include <utils/mpi/cart_comm.hpp>

src/core/magnetostatics/dlc.cpp

@@ -35,7 +35,6 @@
 #include "communication.hpp"
 #include "errorhandling.hpp"
 #include "grid.hpp"
-#include "particle_data.hpp"
 
 #include <utils/constants.hpp>
 #include <utils/math/sqr.hpp>

src/core/magnetostatics/scafacos_impl.cpp

@@ -29,7 +29,6 @@
 #include "cells.hpp"
 #include "communication.hpp"
 #include "grid.hpp"
-#include "particle_data.hpp"
 
 #include <utils/Span.hpp>
 #include <utils/Vector.hpp>

src/core/nonbonded_interactions/nonbonded_interaction_data.cpp

@@ -23,7 +23,6 @@
  */
 #include "nonbonded_interactions/nonbonded_interaction_data.hpp"
 
-#include "communication.hpp"
 #include "electrostatics/coulomb.hpp"
 #include "event.hpp"
 
@@ -50,7 +49,7 @@ static double min_global_cut = INACTIVE_CUTOFF;
  * general low-level functions
  *****************************************/
 
-void mpi_realloc_ia_params_local(int new_size) {
+static void realloc_ia_params(int new_size) {
   auto const old_size = ::max_seen_particle_type;
   if (new_size <= old_size)
     return;
@@ -76,8 +75,6 @@ void mpi_realloc_ia_params_local(int new_size) {
   ::nonbonded_ia_params = std::move(new_params);
 }
 
-REGISTER_CALLBACK(mpi_realloc_ia_params_local)
-
 static double recalc_maximal_cutoff(const IA_parameters &data) {
   auto max_cut_current = INACTIVE_CUTOFF;
 
@@ -165,19 +162,7 @@ double maximal_cutoff_nonbonded() {
   return max_cut_nonbonded;
 }
 
-bool is_new_particle_type(int type) {
-  return (type + 1) > max_seen_particle_type;
-}
-
-void make_particle_type_exist(int type) {
-  if (is_new_particle_type(type))
-    mpi_call_all(mpi_realloc_ia_params_local, type + 1);
-}
-
-void make_particle_type_exist_local(int type) {
-  if (is_new_particle_type(type))
-    mpi_realloc_ia_params_local(type + 1);
-}
+void make_particle_type_exist(int type) { realloc_ia_params(type + 1); }
 
 void set_min_global_cut(double min_global_cut) {
   ::min_global_cut = min_global_cut;

src/core/nonbonded_interactions/nonbonded_interaction_data.hpp

@@ -387,17 +387,12 @@ inline IA_parameters &get_ia_param(int i, int j) {
   return *::nonbonded_ia_params[get_ia_param_key(i, j)];
 }
 
-void mpi_realloc_ia_params_local(int new_size);
-
-bool is_new_particle_type(int type);
 /** Make sure that ia_params is large enough to cover interactions
  *  for this particle type. The interactions are initialized with values
  *  such that no physical interaction occurs.
  */
 void make_particle_type_exist(int type);
 
-void make_particle_type_exist_local(int type);
-
 /** Check if a non-bonded interaction is defined */
 inline bool checkIfInteraction(IA_parameters const &data) {
   return data.max_cut != INACTIVE_CUTOFF;