Core maintenance (#4606)

Description of changes:
- fix multiple compiler diagnostics

.clang-tidy

@@ -5,7 +5,6 @@ Checks: |
    -clang-analyzer-core.NullDereference,
    -clang-analyzer-core.uninitialized.UndefReturn,
    -clang-analyzer-optin.mpi.MPI-Checker,
-   -clang-analyzer-security.FloatLoopCounter,
    bugprone-*,
    -bugprone-easily-swappable-parameters,
    -bugprone-implicit-widening-of-multiplication-result,

src/core/actor/visitors.hpp

@@ -40,7 +40,7 @@ struct GetActorName : public boost::static_visitor<std::string> {
 
 /** @brief Get the symbol name of an actor. */
 template <class Variant> auto get_actor_name(Variant const &variant) {
-  return boost::apply_visitor(GetActorName{}, variant);
+  return boost::apply_visitor(GetActorName(), variant);
 }
 
 /** @brief Get an actor of a specific type, recursively. */
@@ -76,7 +76,7 @@ struct GetActorByType : public boost::static_visitor<std::shared_ptr<Actor>> {
 /** @brief Get an active actor of a specific type, recursively. */
 template <typename Actor, typename Variant>
 std::shared_ptr<Actor> get_actor_by_type(Variant const &variant) {
-  return boost::apply_visitor(GetActorByType<Actor>{}, variant);
+  return boost::apply_visitor(GetActorByType<Actor>(), variant);
 }
 
 template <typename Actor, typename Variant>
@@ -118,7 +118,7 @@ struct HasActorOfType : public boost::static_visitor<bool> {
 /** @brief Check if an actor of a specific type is active, recursively. */
 template <typename Actor, typename Variant>
 auto has_actor_of_type(Variant const &variant) {
-  return boost::apply_visitor(HasActorOfType<Actor>{}, variant);
+  return boost::apply_visitor(HasActorOfType<Actor>(), variant);
 }
 
 template <typename Actor, typename Variant>
@@ -149,7 +149,7 @@ struct ActorEquality : public boost::static_visitor<bool> {
 template <typename T, class Variant>
 bool is_already_stored(std::shared_ptr<T> const &actor,
                        boost::optional<Variant> const &active_actor) {
-  auto const visitor = std::bind(ActorEquality{}, actor, std::placeholders::_1);
+  auto const visitor = std::bind(ActorEquality(), actor, std::placeholders::_1);
   return active_actor and boost::apply_visitor(visitor, *active_actor);
 }
 

src/core/bond_breakage/bond_breakage.cpp

@@ -186,7 +186,7 @@ void process_queue() {
 
   // Execute actions
   for (auto const &a : actions) {
-    boost::apply_visitor(execute{}, a);
+    boost::apply_visitor(execute(), a);
   }
 }
 } // namespace BondBreakage

src/core/electrostatics/coulomb.cpp

@@ -130,7 +130,7 @@ struct LongRangePressure : public boost::static_visitor<Utils::Vector9d> {
 
 Utils::Vector9d calc_pressure_long_range(ParticleRange const &particles) {
   if (electrostatics_actor) {
-    return boost::apply_visitor(LongRangePressure{particles},
+    return boost::apply_visitor(LongRangePressure(particles),
                                 *electrostatics_actor);
   }
   return {};
@@ -170,7 +170,7 @@ struct ShortRangeCutoff : public boost::static_visitor<double> {
 
 double cutoff() {
   if (electrostatics_actor) {
-    return boost::apply_visitor(ShortRangeCutoff{}, *electrostatics_actor);
+    return boost::apply_visitor(ShortRangeCutoff(), *electrostatics_actor);
   }
   return -1.0;
 }
@@ -191,7 +191,7 @@ struct EventOnObservableCalc : public boost::static_visitor<void> {
 
 void on_observable_calc() {
   if (electrostatics_actor) {
-    boost::apply_visitor(EventOnObservableCalc{}, *electrostatics_actor);
+    boost::apply_visitor(EventOnObservableCalc(), *electrostatics_actor);
   }
 }
 
@@ -282,7 +282,7 @@ struct LongRangeEnergy : public boost::static_visitor<double> {
 
 void calc_long_range_force(ParticleRange const &particles) {
   if (electrostatics_actor) {
-    boost::apply_visitor(LongRangeForce{particles}, *electrostatics_actor);
+    boost::apply_visitor(LongRangeForce(particles), *electrostatics_actor);
   }
 #ifdef ELECTROKINETICS
   /* Add fields from EK if enabled */
@@ -294,7 +294,7 @@ void calc_long_range_force(ParticleRange const &particles) {
 
 double calc_energy_long_range(ParticleRange const &particles) {
   if (electrostatics_actor) {
-    return boost::apply_visitor(LongRangeEnergy{particles},
+    return boost::apply_visitor(LongRangeEnergy(particles),
                                 *electrostatics_actor);
   }
   return 0.;

src/core/electrostatics/coulomb_inline.hpp

@@ -94,7 +94,7 @@ struct ShortRangeForceCorrectionsKernel
 inline ShortRangeForceKernel::result_type pair_force_kernel() {
 #ifdef ELECTROSTATICS
   if (electrostatics_actor) {
-    auto const visitor = ShortRangeForceKernel{};
+    auto const visitor = ShortRangeForceKernel();
     return boost::apply_visitor(visitor, *electrostatics_actor);
   }
 #endif // ELECTROSTATICS
@@ -180,7 +180,7 @@ struct ShortRangeEnergyKernel
 inline ShortRangeForceCorrectionsKernel::result_type pair_force_elc_kernel() {
 #ifdef ELECTROSTATICS
   if (electrostatics_actor) {
-    auto const visitor = ShortRangeForceCorrectionsKernel{};
+    auto const visitor = ShortRangeForceCorrectionsKernel();
     return boost::apply_visitor(visitor, *electrostatics_actor);
   }
 #endif // ELECTROSTATICS
@@ -190,7 +190,7 @@ inline ShortRangeForceCorrectionsKernel::result_type pair_force_elc_kernel() {
 inline ShortRangePressureKernel::result_type pair_pressure_kernel() {
 #ifdef ELECTROSTATICS
   if (electrostatics_actor) {
-    auto const visitor = ShortRangePressureKernel{};
+    auto const visitor = ShortRangePressureKernel();
     return boost::apply_visitor(visitor, *electrostatics_actor);
   }
 #endif // ELECTROSTATICS
@@ -200,7 +200,7 @@ inline ShortRangePressureKernel::result_type pair_pressure_kernel() {
 inline ShortRangeEnergyKernel::result_type pair_energy_kernel() {
 #ifdef ELECTROSTATICS
   if (electrostatics_actor) {
-    auto const visitor = ShortRangeEnergyKernel{};
+    auto const visitor = ShortRangeEnergyKernel();
     return boost::apply_visitor(visitor, *electrostatics_actor);
   }
 #endif // ELECTROSTATICS

src/core/electrostatics/icc.cpp

@@ -108,7 +108,7 @@ void ICCStar::iteration(CellStructure &cell_structure,
   }
 
   auto const prefactor =
-      boost::apply_visitor(GetCoulombPrefactor{}, *electrostatics_actor);
+      boost::apply_visitor(GetCoulombPrefactor(), *electrostatics_actor);
   auto const pref = 1. / (prefactor * 2. * Utils::pi());
   auto const kernel = Coulomb::pair_force_kernel();
   auto const elc_kernel = Coulomb::pair_force_elc_kernel();
@@ -268,7 +268,7 @@ void ICCStar::sanity_check() const {
 
 void ICCStar::sanity_checks_active_solver() const {
   if (electrostatics_actor) {
-    boost::apply_visitor(SanityChecksICC{}, *electrostatics_actor);
+    boost::apply_visitor(SanityChecksICC(), *electrostatics_actor);
   } else {
     throw std::runtime_error("An electrostatics solver is needed by ICC");
   }

src/core/electrostatics/mmm1d.cpp

@@ -326,32 +326,30 @@ void CoulombMMM1D::tune() {
     auto const maxrad = box_geo.length()[2];
     auto min_time = std::numeric_limits<double>::infinity();
     auto min_rad = -1.;
-    double switch_radius;
+    auto switch_radius = 0.2 * maxrad;
     /* determine optimal switching radius. Should be around 0.33 */
-    for (switch_radius = 0.2 * maxrad; switch_radius < 0.4 * maxrad;
-         switch_radius += 0.025 * maxrad) {
-      if (switch_radius <= bessel_radii.back()) {
-        // this switching radius is too small for our Bessel series
-        continue;
-      }
-
-      far_switch_radius_sq = Utils::sqr(switch_radius);
-      on_coulomb_change();
-
-      /* perform force calculation test */
-      auto const int_time = benchmark_integration_step(tune_timings);
-
-      if (tune_verbose) {
-        std::printf("r= %f t= %f ms\n", switch_radius, int_time);
-      }
-
-      if (int_time < min_time) {
-        min_time = int_time;
-        min_rad = switch_radius;
-      } else if (int_time > 2. * min_time) {
-        // simple heuristic to skip remaining radii when performance is dropping
-        break;
+    while (switch_radius < 0.4 * maxrad) {
+      if (switch_radius > bessel_radii.back()) {
+        // this switching radius is large enough for our Bessel series
+        far_switch_radius_sq = Utils::sqr(switch_radius);
+        on_coulomb_change();
+
+        /* perform force calculation test */
+        auto const int_time = benchmark_integration_step(tune_timings);
+
+        if (tune_verbose) {
+          std::printf("r= %f t= %f ms\n", switch_radius, int_time);
+        }
+
+        if (int_time < min_time) {
+          min_time = int_time;
+          min_rad = switch_radius;
+        } else if (int_time > 2. * min_time) {
+          // simple heuristic to skip remaining radii when performance drops
+          break;
+        }
       }
+      switch_radius += 0.025 * maxrad;
     }
     switch_radius = min_rad;
     far_switch_radius_sq = Utils::sqr(switch_radius);

src/core/electrostatics/mmm1d_gpu_cuda.cu

@@ -250,17 +250,16 @@ void CoulombMMM1DGpu::tune(double maxPWerror, double far_switch_radius,
     auto const maxrad = host_boxz;
     auto bestrad = 0.0;
     float besttime = INFINITY;
-
-    // NOLINTNEXTLINE(clang-analyzer-security.FloatLoopCounter)
-    for (auto radius = 0.05 * maxrad; radius < maxrad;
-         radius += 0.05 * maxrad) {
+    auto radius = 0.05 * maxrad;
+    while (radius < maxrad) {
       set_params(0, 0, maxPWerror, radius, bessel_cutoff);
       tune(maxPWerror, radius, -2); // tune Bessel cutoff
       auto const runtime = force_benchmark();
       if (runtime < besttime) {
         besttime = runtime;
         bestrad = radius;
       }
+      radius += 0.05 * maxrad;
     }
     set_params(0, 0, maxPWerror, bestrad, bessel_cutoff);
     tune(maxPWerror, bestrad, -2); // tune Bessel cutoff

src/core/electrostatics/p3m.cpp

@@ -657,8 +657,8 @@ class CoulombTuningAlgorithm : public TuningAlgorithm {
   TuningAlgorithm::Parameters get_time() override {
     auto tuned_params = TuningAlgorithm::Parameters{};
     auto time_best = time_sentinel;
-    for (auto mesh_density = m_mesh_density_min;
-         mesh_density <= m_mesh_density_max; mesh_density += 0.1) {
+    auto mesh_density = m_mesh_density_min;
+    while (mesh_density <= m_mesh_density_max) {
       auto trial_params = TuningAlgorithm::Parameters{};
       if (m_tune_mesh) {
         for (int i : {0, 1, 2}) {
@@ -676,26 +676,25 @@ class CoulombTuningAlgorithm : public TuningAlgorithm {
           get_m_time(trial_params.mesh, trial_params.cao, trial_params.r_cut_iL,
                      trial_params.alpha_L, trial_params.accuracy);
 
-      /* this mesh does not work at all */
-      if (trial_time < 0.)
-        continue;
-
-      /* the optimum r_cut for this mesh is the upper limit for higher meshes,
-         everything else is slower */
-      if (has_actor_of_type<CoulombP3M>(electrostatics_actor)) {
-        m_r_cut_iL_max = trial_params.r_cut_iL;
-      }
+      if (trial_time >= 0.) {
+        /* the optimum r_cut for this mesh is the upper limit for higher meshes,
+           everything else is slower */
+        if (has_actor_of_type<CoulombP3M>(electrostatics_actor)) {
+          m_r_cut_iL_max = trial_params.r_cut_iL;
+        }
 
-      if (trial_time < time_best) {
-        /* new optimum */
-        reset_n_trials();
-        tuned_params = trial_params;
-        time_best = tuned_params.time = trial_time;
-      } else if (trial_time > time_best + time_granularity or
-                 get_n_trials() > max_n_consecutive_trials) {
-        /* no hope of further optimisation */
-        break;
+        if (trial_time < time_best) {
+          /* new optimum */
+          reset_n_trials();
+          tuned_params = trial_params;
+          time_best = tuned_params.time = trial_time;
+        } else if (trial_time > time_best + time_granularity or
+                   get_n_trials() > max_n_consecutive_trials) {
+          /* no hope of further optimisation */
+          break;
+        }
       }
+      mesh_density += 0.1;
     }
     return tuned_params;
   }

src/core/forces_inline.hpp

@@ -304,9 +304,10 @@ inline bool add_bonded_two_body_force(
   if (auto const *iap = boost::get<ThermalizedBond>(&iaparams)) {
     auto result = iap->forces(p1, p2, dx);
     if (result) {
-      using std::get;
-      p1.force() += get<0>(result.get());
-      p2.force() += get<1>(result.get());
+      auto const &forces = result.get();
+
+      p1.force() += std::get<0>(forces);
+      p2.force() += std::get<1>(forces);
 
       return false;
     }
@@ -358,12 +359,11 @@ inline bool add_bonded_three_body_force(Bonded_IA_Parameters const &iaparams,
   }
   auto const result = calc_bonded_three_body_force(iaparams, p1, p2, p3);
   if (result) {
-    using std::get;
     auto const &forces = result.get();
 
-    p1.force() += get<0>(forces);
-    p2.force() += get<1>(forces);
-    p3.force() += get<2>(forces);
+    p1.force() += std::get<0>(forces);
+    p2.force() += std::get<1>(forces);
+    p3.force() += std::get<2>(forces);
 
     return false;
   }
@@ -397,13 +397,12 @@ inline bool add_bonded_four_body_force(Bonded_IA_Parameters const &iaparams,
                                        Particle &p4) {
   auto const result = calc_bonded_four_body_force(iaparams, p1, p2, p3, p4);
   if (result) {
-    using std::get;
     auto const &forces = result.get();
 
-    p1.force() += get<0>(forces);
-    p2.force() += get<1>(forces);
-    p3.force() += get<2>(forces);
-    p4.force() += get<3>(forces);
+    p1.force() += std::get<0>(forces);
+    p2.force() += std::get<1>(forces);
+    p3.force() += std::get<2>(forces);
+    p4.force() += std::get<3>(forces);
 
     return false;
   }

src/core/io/writer/h5md_core.cpp

@@ -440,7 +440,6 @@ void File::write(const ParticleRange &particles, double time, int step,
 
 void File::write_connectivity(const ParticleRange &particles) {
   MultiArray3i bond(boost::extents[0][0][0]);
-  int particle_index = 0;
   for (auto const &p : particles) {
     auto nbonds_local = static_cast<decltype(bond)::index>(bond.shape()[1]);
     for (auto const b : p.bonds()) {
@@ -452,7 +451,6 @@ void File::write_connectivity(const ParticleRange &particles) {
         nbonds_local++;
       }
     }
-    particle_index++;
   }
 
   auto const n_bonds_local = static_cast<int>(bond.shape()[1]);

src/core/magnetostatics/dipolar_direct_sum.cpp

@@ -283,7 +283,8 @@ void DipolarDirectSum::add_long_range_forces(
 
   /* Range of particles we calculate the ia for on this node */
   auto const local_posmom_begin = all_posmom.begin() + offset;
-  auto const local_posmom_end = local_posmom_begin + local_particles.size();
+  auto const local_posmom_end =
+      local_posmom_begin + static_cast<long>(local_particles.size());
 
   /* Output iterator for the force */
   auto p = local_particles.begin();
@@ -379,7 +380,8 @@ DipolarDirectSum::long_range_energy(ParticleRange const &particles) const {
 
   /* Range of particles we calculate the ia for on this node */
   auto const local_posmom_begin = all_posmom.begin() + offset;
-  auto const local_posmom_end = local_posmom_begin + local_particles.size();
+  auto const local_posmom_end =
+      local_posmom_begin + static_cast<long>(local_particles.size());
 
   auto u = 0.;
   for (auto it = local_posmom_begin; it != local_posmom_end; ++it) {

src/core/magnetostatics/dipoles.cpp

@@ -188,13 +188,13 @@ struct LongRangeEnergy : public boost::static_visitor<double> {
 
 void calc_long_range_force(ParticleRange const &particles) {
   if (magnetostatics_actor) {
-    boost::apply_visitor(LongRangeForce{particles}, *magnetostatics_actor);
+    boost::apply_visitor(LongRangeForce(particles), *magnetostatics_actor);
   }
 }
 
 double calc_energy_long_range(ParticleRange const &particles) {
   if (magnetostatics_actor) {
-    return boost::apply_visitor(LongRangeEnergy{particles},
+    return boost::apply_visitor(LongRangeEnergy(particles),
                                 *magnetostatics_actor);
   }
   return 0.;