Reduce usage of local_cells

src/core/cells.cpp

@@ -402,7 +402,7 @@ void cells_resort_particles(int global_flag) {
   resort_particles = Cells::RESORT_NONE;
   rebuild_verletlist = 1;
 
-  on_resort_particles();
+  on_resort_particles(local_cells.particles());
 
   CELL_TRACE(
       fprintf(stderr, "%d: leaving cells_resort_particles\n", this_node));

src/core/electrostatics_magnetostatics/coulomb.cpp

@@ -41,7 +41,8 @@ void pressure_n(int &n_coulomb) {
 }
 
 void calc_pressure_long_range(Observable_stat &virials,
-                              Observable_stat &p_tensor) {
+                              Observable_stat &p_tensor,
+                              const ParticleRange &particles) {
   switch (coulomb.method) {
 #ifdef P3M
   case COULOMB_ELC_P3M:
@@ -54,9 +55,9 @@ void calc_pressure_long_range(Observable_stat &virials,
         "WARNING: pressure calculated, but GPU P3M pressure not implemented\n");
     break;
   case COULOMB_P3M: {
-    p3m_charge_assign();
-    virials.coulomb[1] = p3m_calc_kspace_forces(0, 1);
-    p3m_charge_assign();
+    p3m_charge_assign(particles);
+    virials.coulomb[1] = p3m_calc_kspace_forces(0, 1, particles);
+    p3m_charge_assign(particles);
     p3m_calc_kspace_stress(p_tensor.coulomb + 9);
     break;
   }
@@ -220,15 +221,15 @@ void on_coulomb_change() {
   }
 }
 
-void on_resort_particles() {
+void on_resort_particles(const ParticleRange &particles) {
   switch (coulomb.method) {
 #ifdef P3M
   case COULOMB_ELC_P3M:
     ELC_on_resort_particles();
     break;
 #endif
   case COULOMB_MMM2D:
-    MMM2D_on_resort_particles();
+    MMM2D_on_resort_particles(particles);
     break;
   default:
     break;
@@ -287,23 +288,23 @@ void init() {
   }
 }
 
-void calc_long_range_force() {
+void calc_long_range_force(const ParticleRange &particles) {
   switch (coulomb.method) {
 #ifdef P3M
   case COULOMB_ELC_P3M:
     if (elc_params.dielectric_contrast_on) {
-      ELC_P3M_modify_p3m_sums_both();
-      ELC_p3m_charge_assign_both();
-      ELC_P3M_self_forces();
+      ELC_P3M_modify_p3m_sums_both(particles);
+      ELC_p3m_charge_assign_both(particles);
+      ELC_P3M_self_forces(particles);
     } else
-      p3m_charge_assign();
+      p3m_charge_assign(particles);
 
-    p3m_calc_kspace_forces(1, 0);
+    p3m_calc_kspace_forces(1, 0, particles);
 
     if (elc_params.dielectric_contrast_on)
-      ELC_P3M_restore_p3m_sums();
+      ELC_P3M_restore_p3m_sums(particles);
 
-    ELC_add_force();
+    ELC_add_force(particles);
 
     break;
 #endif
@@ -320,17 +321,17 @@ void calc_long_range_force() {
 #endif
 #ifdef P3M
   case COULOMB_P3M:
-    p3m_charge_assign();
+    p3m_charge_assign(particles);
 #ifdef NPT
     if (integ_switch == INTEG_METHOD_NPT_ISO)
-      nptiso.p_vir[0] += p3m_calc_kspace_forces(1, 1);
+      nptiso.p_vir[0] += p3m_calc_kspace_forces(1, 1, particles);
     else
 #endif
-      p3m_calc_kspace_forces(1, 0);
+      p3m_calc_kspace_forces(1, 0, particles);
     break;
 #endif
   case COULOMB_MMM2D:
-    MMM2D_add_far_force();
+    MMM2D_add_far_force(particles);
     MMM2D_dielectric_layers_force_contribution();
     break;
 #ifdef SCAFACOS
@@ -351,43 +352,45 @@ void calc_long_range_force() {
 #endif
 }
 
-void calc_energy_long_range(Observable_stat &energy) {
+void calc_energy_long_range(Observable_stat &energy,
+                            const ParticleRange &particles) {
   switch (coulomb.method) {
 #ifdef P3M
   case COULOMB_P3M_GPU:
     runtimeWarningMsg()
         << "long range energy calculation not implemented for GPU P3M";
     break;
   case COULOMB_P3M:
-    p3m_charge_assign();
-    energy.coulomb[1] = p3m_calc_kspace_forces(0, 1);
+    p3m_charge_assign(particles);
+    energy.coulomb[1] = p3m_calc_kspace_forces(0, 1, particles);
     break;
   case COULOMB_ELC_P3M:
     // assign the original charges first
     // they may not have been assigned yet
-    p3m_charge_assign();
+    p3m_charge_assign(particles);
     if (!elc_params.dielectric_contrast_on)
-      energy.coulomb[1] = p3m_calc_kspace_forces(0, 1);
+      energy.coulomb[1] = p3m_calc_kspace_forces(0, 1, particles);
     else {
-      energy.coulomb[1] = 0.5 * p3m_calc_kspace_forces(0, 1);
-      energy.coulomb[1] += 0.5 * ELC_P3M_dielectric_layers_energy_self();
+      energy.coulomb[1] = 0.5 * p3m_calc_kspace_forces(0, 1, particles);
+      energy.coulomb[1] +=
+          0.5 * ELC_P3M_dielectric_layers_energy_self(particles);
 
       //  assign both original and image charges now
-      ELC_p3m_charge_assign_both();
-      ELC_P3M_modify_p3m_sums_both();
+      ELC_p3m_charge_assign_both(particles);
+      ELC_P3M_modify_p3m_sums_both(particles);
 
-      energy.coulomb[1] += 0.5 * p3m_calc_kspace_forces(0, 1);
+      energy.coulomb[1] += 0.5 * p3m_calc_kspace_forces(0, 1, particles);
 
       // assign only the image charges now
-      ELC_p3m_charge_assign_image();
-      ELC_P3M_modify_p3m_sums_image();
+      ELC_p3m_charge_assign_image(particles);
+      ELC_P3M_modify_p3m_sums_image(particles);
 
-      energy.coulomb[1] -= 0.5 * p3m_calc_kspace_forces(0, 1);
+      energy.coulomb[1] -= 0.5 * p3m_calc_kspace_forces(0, 1, particles);
 
       // restore modified sums
-      ELC_P3M_restore_p3m_sums();
+      ELC_P3M_restore_p3m_sums(particles);
     }
-    energy.coulomb[2] = ELC_energy();
+    energy.coulomb[2] = ELC_energy(particles);
     break;
 #endif
 #ifdef SCAFACOS
@@ -397,7 +400,7 @@ void calc_energy_long_range(Observable_stat &energy) {
     break;
 #endif
   case COULOMB_MMM2D:
-    *energy.coulomb += MMM2D_far_energy();
+    *energy.coulomb += MMM2D_far_energy(particles);
     *energy.coulomb += MMM2D_dielectric_layers_energy_contribution();
     break;
   default:

src/core/electrostatics_magnetostatics/coulomb.hpp

@@ -6,6 +6,7 @@
 #ifdef ELECTROSTATICS
 #include "Observable_stat.hpp"
 
+#include <ParticleRange.hpp>
 #include <utils/Vector.hpp>
 
 /** \name Type codes for the type of Coulomb interaction
@@ -51,7 +52,8 @@ extern Coulomb_parameters coulomb;
 namespace Coulomb {
 void pressure_n(int &n_coulomb);
 void calc_pressure_long_range(Observable_stat &virials,
-                              Observable_stat &p_tensor);
+                              Observable_stat &p_tensor,
+                              const ParticleRange &particles);
 
 void sanity_checks(int &state);
 double cutoff(const Utils::Vector3d &box_l);
@@ -60,13 +62,14 @@ void deactivate();
 void integrate_sanity_check();
 void on_observable_calc();
 void on_coulomb_change();
-void on_resort_particles();
+void on_resort_particles(const ParticleRange &particles);
 void on_boxl_change();
 void init();
 
-void calc_long_range_force();
+void calc_long_range_force(const ParticleRange &particles);
 
-void calc_energy_long_range(Observable_stat &energy);
+void calc_energy_long_range(Observable_stat &energy,
+                            const ParticleRange &particles);
 int energy_n();
 
 int iccp3m_sanity_check();

src/core/electrostatics_magnetostatics/dipole.cpp

@@ -155,34 +155,34 @@ void init() {
   }
 }
 
-void calc_long_range_force() {
+void calc_long_range_force(const ParticleRange &particles) {
   switch (dipole.method) {
 #ifdef DP3M
   case DIPOLAR_MDLC_P3M:
-    add_mdlc_force_corrections();
+    add_mdlc_force_corrections(particles);
     // fall through
   case DIPOLAR_P3M:
-    dp3m_dipole_assign();
+    dp3m_dipole_assign(particles);
 #ifdef NPT
     if (integ_switch == INTEG_METHOD_NPT_ISO) {
-      nptiso.p_vir[0] += dp3m_calc_kspace_forces(1, 1);
+      nptiso.p_vir[0] += dp3m_calc_kspace_forces(1, 1, particles);
       fprintf(stderr, "dipolar_P3M at this moment is added to p_vir[0]\n");
     } else
 #endif
-      dp3m_calc_kspace_forces(1, 0);
+      dp3m_calc_kspace_forces(1, 0, particles);
 
     break;
 #endif
   case DIPOLAR_ALL_WITH_ALL_AND_NO_REPLICA:
-    dawaanr_calculations(1, 0);
+    dawaanr_calculations(1, 0, particles);
     break;
 #ifdef DP3M
   case DIPOLAR_MDLC_DS:
-    add_mdlc_force_corrections();
+    add_mdlc_force_corrections(particles);
     // fall through
 #endif
   case DIPOLAR_DS:
-    magnetic_dipolar_direct_sum_calculations(1, 0);
+    magnetic_dipolar_direct_sum_calculations(1, 0, particles);
     break;
   case DIPOLAR_DS_GPU:
     // Do nothing. It's an actor
@@ -205,30 +205,33 @@ void calc_long_range_force() {
   }
 }
 
-void calc_energy_long_range(Observable_stat &energy) {
+void calc_energy_long_range(Observable_stat &energy,
+                            const ParticleRange &particles) {
   switch (dipole.method) {
 #ifdef DP3M
   case DIPOLAR_P3M:
-    dp3m_dipole_assign();
-    energy.dipolar[1] = dp3m_calc_kspace_forces(0, 1);
+    dp3m_dipole_assign(particles);
+    energy.dipolar[1] = dp3m_calc_kspace_forces(0, 1, particles);
     break;
   case DIPOLAR_MDLC_P3M:
-    dp3m_dipole_assign();
-    energy.dipolar[1] = dp3m_calc_kspace_forces(0, 1);
-    energy.dipolar[2] = add_mdlc_energy_corrections();
+    dp3m_dipole_assign(particles);
+    energy.dipolar[1] = dp3m_calc_kspace_forces(0, 1, particles);
+    energy.dipolar[2] = add_mdlc_energy_corrections(particles);
     break;
 #endif
   case DIPOLAR_ALL_WITH_ALL_AND_NO_REPLICA:
-    energy.dipolar[1] = dawaanr_calculations(0, 1);
+    energy.dipolar[1] = dawaanr_calculations(0, 1, particles);
     break;
 #ifdef DP3M
   case DIPOLAR_MDLC_DS:
-    energy.dipolar[1] = magnetic_dipolar_direct_sum_calculations(0, 1);
-    energy.dipolar[2] = add_mdlc_energy_corrections();
+    energy.dipolar[1] =
+        magnetic_dipolar_direct_sum_calculations(0, 1, particles);
+    energy.dipolar[2] = add_mdlc_energy_corrections(particles);
     break;
 #endif
   case DIPOLAR_DS:
-    energy.dipolar[1] = magnetic_dipolar_direct_sum_calculations(0, 1);
+    energy.dipolar[1] =
+        magnetic_dipolar_direct_sum_calculations(0, 1, particles);
     break;
   case DIPOLAR_DS_GPU:
     break;

src/core/electrostatics_magnetostatics/dipole.hpp

@@ -10,6 +10,7 @@ extern double dipolar_cutoff;
 
 #include <utils/Vector.hpp>
 
+#include <ParticleRange.hpp>
 #include <boost/mpi/communicator.hpp>
 
 /** \name Compounds for Dipole interactions */
@@ -69,9 +70,10 @@ void on_coulomb_change();
 void on_boxl_change();
 void init();
 
-void calc_long_range_force();
+void calc_long_range_force(const ParticleRange &particles);
 
-void calc_energy_long_range(Observable_stat &energy);
+void calc_energy_long_range(Observable_stat &energy,
+                            const ParticleRange &particles);
 void energy_n(int &n_dipolar);
 
 int set_mesh();