Refactor globals.cpp:bcast_parameter (#4261)

Fixes #4133

- created MPI-Callbacks for each variable in the old `global.hpp:field`
- removed `globals.hpp` file
- removed the `kT=None, gamma=None` default logic in thermostats.pyx

src/core/CMakeLists.txt

@@ -14,7 +14,6 @@ set(EspressoCore_SRC
     forces.cpp
     galilei.cpp
     ghosts.cpp
-    global.cpp
     grid.cpp
     immersed_boundaries.cpp
     interactions.cpp

src/core/EspressoSystemStandAlone.cpp

@@ -21,7 +21,6 @@
 
 #include "EspressoSystemStandAlone.hpp"
 #include "communication.hpp"
-#include "global.hpp"
 #include "grid.hpp"
 #include "integrate.hpp"
 #include "virtual_sites.hpp"
@@ -66,6 +65,5 @@ void EspressoSystemStandAlone::set_time_step(double time_step) const {
 void EspressoSystemStandAlone::set_skin(double new_skin) const {
   if (!head_node)
     return;
-  skin = new_skin;
-  mpi_bcast_parameter(FIELD_SKIN);
+  mpi_set_skin(new_skin);
 }

src/core/bonded_interactions/rigid_bond.cpp

@@ -24,7 +24,7 @@
  */
 
 #include "rigid_bond.hpp"
-#include "global.hpp"
+#include "communication.hpp"
 
 #include <utils/Vector.hpp>
 
@@ -35,6 +35,15 @@ RigidBond::RigidBond(double d, double p_tol, double v_tol) {
   this->p_tol = 2.0 * p_tol;
   this->v_tol = v_tol;
 
-  n_rigidbonds += 1;
-  mpi_bcast_parameter(FIELD_RIGIDBONDS);
+  mpi_set_n_rigidbonds(n_rigidbonds + 1);
+}
+
+void mpi_set_n_rigidbonds_local(int n_rigidbonds) {
+  ::n_rigidbonds = n_rigidbonds;
+}
+
+REGISTER_CALLBACK(mpi_set_n_rigidbonds_local)
+
+void mpi_set_n_rigidbonds(int n_rigidbonds) {
+  mpi_call_all(mpi_set_n_rigidbonds_local, n_rigidbonds);
 }

src/core/bonded_interactions/rigid_bond.hpp

@@ -64,4 +64,5 @@ struct RigidBond {
   }
 };
 
+void mpi_set_n_rigidbonds(int n_rigidbonds);
 #endif

src/core/bonded_interactions/thermalized_bond.cpp

@@ -24,9 +24,8 @@
  */
 
 #include "thermalized_bond.hpp"
-
+#include "communication.hpp"
 #include "event.hpp"
-#include "global.hpp"
 
 #include <cmath>
 
@@ -46,7 +45,16 @@ ThermalizedBond::ThermalizedBond(double temp_com, double gamma_com,
   pref1_dist = -1.;
   pref2_dist = -1.;
 
-  n_thermalized_bonds += 1;
-  mpi_bcast_parameter(FIELD_THERMALIZEDBONDS);
-  on_parameter_change(FIELD_THERMALIZEDBONDS);
+  mpi_set_n_thermalized_bonds(n_thermalized_bonds + 1);
+}
+
+void mpi_set_n_thermalized_bonds_local(int n_thermalized_bonds) {
+  ::n_thermalized_bonds = n_thermalized_bonds;
+  on_thermostat_param_change();
+}
+
+REGISTER_CALLBACK(mpi_set_n_thermalized_bonds_local)
+
+void mpi_set_n_thermalized_bonds(int n_thermalized_bonds) {
+  mpi_call_all(mpi_set_n_thermalized_bonds_local, n_thermalized_bonds);
 }

src/core/bonded_interactions/thermalized_bond.hpp

@@ -135,4 +135,5 @@ ThermalizedBond::forces(Particle const &p1, Particle const &p2,
   return std::make_tuple(force1, force2);
 }
 
+void mpi_set_n_thermalized_bonds(int n_thermalized_bonds);
 #endif

src/core/electrostatics_magnetostatics/mdlc_correction.cpp

@@ -31,7 +31,6 @@
 #include "electrostatics_magnetostatics/dipole.hpp"
 #include "electrostatics_magnetostatics/p3m-dipolar.hpp"
 #include "errorhandling.hpp"
-#include "global.hpp"
 #include "grid.hpp"
 #include "particle_data.hpp"
 

src/core/electrostatics_magnetostatics/p3m_gpu_cuda.cu

@@ -56,7 +56,6 @@
 #include "cuda_interface.hpp"
 #include "cuda_utils.cuh"
 #include "electrostatics_magnetostatics/coulomb.hpp"
-#include "global.hpp"
 
 #include <utils/math/bspline.hpp>
 #include <utils/math/int_pow.hpp>

src/core/event.cpp

@@ -36,7 +36,6 @@
 #include "electrostatics_magnetostatics/coulomb.hpp"
 #include "electrostatics_magnetostatics/dipole.hpp"
 #include "errorhandling.hpp"
-#include "global.hpp"
 #include "grid.hpp"
 #include "grid_based_algorithms/electrokinetics.hpp"
 #include "grid_based_algorithms/lb_boundaries.hpp"
@@ -151,7 +150,6 @@ void on_integration_start(double time_step) {
     runtimeErrorMsg() << "Nodes disagree about dipolar long range method";
 #endif
 #endif
-  check_global_consistency();
 #endif /* ADDITIONAL_CHECKS */
 
   on_observable_calc();
@@ -309,42 +307,20 @@ void on_skin_change() {
   on_coulomb_change();
 }
 
-void on_parameter_change(int field) {
-  switch (field) {
-  case FIELD_MIN_GLOBAL_CUT:
-  case FIELD_SKIN:
-    on_skin_change();
-    break;
-  case FIELD_NODEGRID:
-    grid_changed_n_nodes();
-    cells_re_init(cell_structure.decomposition_type());
-    break;
-  case FIELD_TEMPERATURE:
-    on_temperature_change();
-    reinit_thermo = true;
-    break;
-  case FIELD_TIMESTEP:
-    lb_lbfluid_reinit_parameters();
-  case FIELD_LANGEVIN_GAMMA:
-  case FIELD_LANGEVIN_GAMMA_ROTATION:
-  case FIELD_NPTISO_G0:
-  case FIELD_NPTISO_GV:
-  case FIELD_NPTISO_PISTON:
-  case FIELD_THERMALIZEDBONDS:
-    reinit_thermo = true;
-    break;
-  case FIELD_FORCE_CAP:
-    /* If the force cap changed, forces are invalid */
-    recalc_forces = true;
-    break;
-  case FIELD_THERMO_SWITCH:
-  case FIELD_LATTICE_SWITCH:
-  case FIELD_RIGIDBONDS:
-    break;
-  case FIELD_SIMTIME:
-    recalc_forces = true;
-    break;
-  }
+void on_thermostat_param_change() { reinit_thermo = true; }
+
+void on_timestep_change() {
+  lb_lbfluid_reinit_parameters();
+  on_thermostat_param_change();
+}
+
+void on_simtime_change() { recalc_forces = true; }
+
+void on_forcecap_change() { recalc_forces = true; }
+
+void on_nodegrid_change() {
+  grid_changed_n_nodes();
+  cells_re_init(cell_structure.decomposition_type());
 }
 
 /**

src/core/event.hpp

@@ -41,10 +41,7 @@
 /** \name Hook procedures
  *  These procedures are called if several significant changes to
  *  the system happen which may make a reinitialization of subsystems
- *  necessary. Note that all these functions are called on ALL nodes.
- *  If you need to do something only on the master node, check
- *  \ref this_node == 0. The use of the asynchronous mpi_* functions
- *  (e.g. mpi_bcast_parameter) on the master node is possible.
+ *  necessary.
  */
 /**@{*/
 
@@ -104,12 +101,26 @@ void on_periodicity_change();
  */
 void on_skin_change();
 
-/** called every time other parameters (timestep,...) are changed. Note that
- *  this does not happen automatically. The callback procedure of the changed
- *  variable is responsible for that.
- *  @param parameter is the @ref Fields identifier of the field changed.
+/** @brief Called when parameters of thermostats are changed.
  */
-void on_parameter_change(int parameter);
+void on_thermostat_param_change();
+
+/** @brief Called when the timestep changed. Internally calls @ref
+ * on_thermostat_param_change.
+ */
+void on_timestep_change();
+
+/** @brief Called when the simulation time changed.
+ */
+void on_simtime_change();
+
+/** @brief Called when the force cap changed.
+ */
+void on_forcecap_change();
+
+/** @brief Called when the node_grid changed.
+ */
+void on_nodegrid_change();
 
 unsigned global_ghost_flags();
 

src/core/forcecap.cpp

@@ -27,19 +27,15 @@
 #include "forcecap.hpp"
 
 #include "Particle.hpp"
-#include "global.hpp"
+#include "communication.hpp"
+#include "event.hpp"
 
 #include <utils/Vector.hpp>
 
 #include <cmath>
 
 double force_cap = 0.0;
 
-void forcecap_set(double forcecap) {
-  force_cap = forcecap;
-  mpi_bcast_parameter(FIELD_FORCE_CAP);
-}
-
 double forcecap_get() { return force_cap; }
 
 void forcecap_cap(ParticleRange particles) {
@@ -60,3 +56,14 @@ void forcecap_cap(ParticleRange particles) {
     }
   }
 }
+
+void mpi_set_forcecap_local(double force_cap) {
+  ::force_cap = force_cap;
+  on_forcecap_change();
+}
+
+REGISTER_CALLBACK(mpi_set_forcecap_local)
+
+void mpi_set_forcecap(double force_cap) {
+  mpi_call_all(mpi_set_forcecap_local, force_cap);
+}

src/core/forcecap.hpp

@@ -23,9 +23,10 @@
 
 #include "ParticleRange.hpp"
 
-void forcecap_set(double forcecap);
 double forcecap_get();
 
 void forcecap_cap(ParticleRange particles);
 
+void mpi_set_forcecap(double force_cap);
+
 #endif