core: Remove redundant thermostat free functions

Call the thermostat methods directly. We only need free functions
for MPI callbacks.

src/core/constraints/ShapeBasedConstraint.cpp

@@ -24,6 +24,7 @@
 #include "errorhandling.hpp"
 #include "forces_inline.hpp"
 #include "nonbonded_interactions/nonbonded_interaction_data.hpp"
+#include "thermostat.hpp"
 
 namespace Constraints {
 Utils::Vector3d ShapeBasedConstraint::total_force() const {
@@ -77,7 +78,7 @@ ParticleForce ShapeBasedConstraint::force(Particle const &p,
         force1 +=
             dpd_pair_force(p, part_rep, ia_params, dist_vec, dist, dist * dist);
         // Additional use of DPD here requires counter increase
-        dpd_rng_counter_increment();
+        dpd.rng_increment();
       }
 #endif
     } else if (m_penetrable && (dist <= 0)) {
@@ -89,7 +90,7 @@ ParticleForce ShapeBasedConstraint::force(Particle const &p,
           force1 += dpd_pair_force(p, part_rep, ia_params, dist_vec, dist,
                                    dist * dist);
           // Additional use of DPD here requires counter increase
-          dpd_rng_counter_increment();
+          dpd.rng_increment();
         }
 #endif
       }

src/core/stokesian_dynamics/sd_interface.cpp

@@ -39,8 +39,6 @@
 
 #include <vector>
 
-extern StokesianThermostat stokesian;
-
 namespace {
 /* type for particle data transfer between nodes */
 struct SD_particle_data {

src/core/thermostat.cpp

@@ -21,7 +21,8 @@
 /** \file
  *  Implementation of \ref thermostat.hpp.
  */
-#include <boost/mpi.hpp>
+
+#include "config.hpp"
 
 #include "bonded_interactions/thermalized_bond.hpp"
 #include "communication.hpp"
@@ -30,6 +31,8 @@
 #include "npt.hpp"
 #include "thermostat.hpp"
 
+#include <boost/mpi.hpp>
+
 #include <cstdint>
 
 int thermo_switch = THERMO_OFF;
@@ -39,9 +42,9 @@ bool thermo_virtual = true;
 using Thermostat::GammaType;
 
 /**
- * @brief Register a thermostat's MPI callbacks
+ * @brief Create MPI callbacks of thermostat objects
  *
- * @param thermostat        The thermostat global variable
+ * @param thermostat        The thermostat object name
  */
 #define REGISTER_THERMOSTAT_CALLBACKS(thermostat)                              \
   void mpi_##thermostat##_set_rng_seed(uint32_t const seed) {                  \
@@ -54,15 +57,6 @@ using Thermostat::GammaType;
     mpi_call_all(mpi_##thermostat##_set_rng_seed, seed);                       \
   }                                                                            \
                                                                                \
-  uint32_t thermostat##_get_rng_seed() { return (thermostat).rng_seed(); }     \
-                                                                               \
-  void thermostat##_rng_counter_increment() { (thermostat).rng_increment(); }  \
-                                                                               \
-  bool thermostat##_is_seed_required() {                                       \
-    /* Seed is required if rng is not initialized */                           \
-    return !(thermostat).rng_is_initialized();                                 \
-  }                                                                            \
-                                                                               \
   void mpi_##thermostat##_set_rng_counter(uint64_t const value) {              \
     (thermostat).set_rng_counter(value);                                       \
   }                                                                            \
@@ -71,9 +65,7 @@ using Thermostat::GammaType;
                                                                                \
   void thermostat##_set_rng_counter(uint64_t const value) {                    \
     mpi_call_all(mpi_##thermostat##_set_rng_counter, value);                   \
-  }                                                                            \
-                                                                               \
-  uint64_t thermostat##_get_rng_counter() { return (thermostat).rng_counter(); }
+  }
 
 LangevinThermostat langevin = {};
 BrownianThermostat brownian = {};
@@ -126,27 +118,27 @@ void thermo_init() {
 
 void philox_counter_increment() {
   if (thermo_switch & THERMO_LANGEVIN) {
-    langevin_rng_counter_increment();
+    langevin.rng_increment();
   }
   if (thermo_switch & THERMO_BROWNIAN) {
-    brownian_rng_counter_increment();
+    brownian.rng_increment();
   }
 #ifdef NPT
   if (thermo_switch & THERMO_NPT_ISO) {
-    npt_iso_rng_counter_increment();
+    npt_iso.rng_increment();
   }
 #endif
 #ifdef DPD
   if (thermo_switch & THERMO_DPD) {
-    dpd_rng_counter_increment();
+    dpd.rng_increment();
   }
 #endif
 #if defined(STOKESIAN_DYNAMICS) || defined(STOKESIAN_DYNAMICS_GPU)
   if (thermo_switch & THERMO_SD) {
-    stokesian_rng_counter_increment();
+    stokesian.rng_increment();
   }
 #endif
   if (n_thermalized_bonds) {
-    thermalized_bond_rng_counter_increment();
+    thermalized_bond.rng_increment();
   }
 }

src/core/thermostat.hpp

@@ -100,8 +100,8 @@ struct BaseThermostat {
   void set_rng_counter(uint64_t value) {
     m_rng_counter = Utils::Counter<uint64_t>(0u, value);
   }
-  /** Is the RNG counter initialized */
-  bool rng_is_initialized() const { return !!m_rng_seed; }
+  /** Is the RNG seed required */
+  bool is_seed_required() const { return !m_rng_seed; }
   uint32_t rng_seed() const { return m_rng_seed.value(); }
 
 private:
@@ -328,17 +328,13 @@ struct StokesianThermostat : public BaseThermostat {
  ************************************************/
 
 /**
- * @brief Register a thermostat public interface
+ * @brief Register MPI callbacks of thermostat objects
  *
- * @param thermostat        The thermostat name
+ * @param thermostat        The thermostat object name
  */
 #define NEW_THERMOSTAT(thermostat)                                             \
-  bool thermostat##_is_seed_required();                                        \
-  void thermostat##_rng_counter_increment();                                   \
-  void thermostat##_set_rng_seed(uint32_t const seed);                         \
-  void thermostat##_set_rng_counter(uint64_t const seed);                      \
-  uint32_t thermostat##_get_rng_seed();                                        \
-  uint64_t thermostat##_get_rng_counter();
+  void thermostat##_set_rng_seed(uint32_t seed);                               \
+  void thermostat##_set_rng_counter(uint64_t seed);
 
 NEW_THERMOSTAT(langevin)
 NEW_THERMOSTAT(brownian)
@@ -355,9 +351,13 @@ NEW_THERMOSTAT(stokesian)
 extern LangevinThermostat langevin;
 extern BrownianThermostat brownian;
 extern IsotropicNptThermostat npt_iso;
+extern ThermalizedBondThermostat thermalized_bond;
 #ifdef DPD
 extern DPDThermostat dpd;
 #endif
+#if defined(STOKESIAN_DYNAMICS) || defined(STOKESIAN_DYNAMICS_GPU)
+extern StokesianThermostat stokesian;
+#endif
 
 /** Initialize constants of the thermostat at the start of integration */
 void thermo_init();

src/python/espressomd/interactions.pxd

@@ -24,6 +24,8 @@ from libcpp.vector cimport vector
 from libcpp cimport bool as cbool
 from libc cimport stdint
 
+from .thermostat cimport thermalized_bond
+
 include "myconfig.pxi"
 
 # force include of config.hpp
@@ -526,10 +528,8 @@ cdef extern from "object-in-fluid/oif_local_forces.hpp":
 
 cdef extern from "bonded_interactions/thermalized_bond.hpp":
     int thermalized_bond_set_params(int bond_type, double temp_com, double gamma_com, double temp_distance, double gamma_distance, double r_cut)
+
 cdef extern from "thermostat.hpp":
-    cbool thermalized_bond_is_seed_required()
-    stdint.uint32_t thermalized_bond_get_rng_seed()
-    stdint.uint64_t thermalized_bond_get_rng_counter()
     void thermalized_bond_set_rng_seed(stdint.uint32_t seed)
     void thermalized_bond_set_rng_counter(stdint.uint64_t counter)
 

src/python/espressomd/interactions.pyx

@@ -2119,12 +2119,12 @@ class ThermalizedBond(BondedInteraction):
                  bonded_ia_params[
                      self._bond_id].p.thermalized_bond.gamma_distance,
              "r_cut": bonded_ia_params[self._bond_id].p.thermalized_bond.r_cut,
-             "_counter": thermalized_bond_get_rng_counter(),
-             "seed": thermalized_bond_get_rng_seed()
+             "_counter": thermalized_bond.rng_counter(),
+             "seed": thermalized_bond.rng_seed()
              }
 
     def _set_params_in_es_core(self):
-        if self.params["seed"] is None and thermalized_bond_is_seed_required():
+        if self.params["seed"] is None and thermalized_bond.is_seed_required():
             raise ValueError(
                 "A seed has to be given as keyword argument on first activation of the thermalized bond")
         if self.params["seed"] is not None:

src/python/espressomd/thermostat.pxd

@@ -34,27 +34,45 @@ cdef extern from "thermostat.hpp":
     int THERMO_BROWNIAN
     int THERMO_SD
 
+    cdef cppclass BaseThermostat:
+        stdint.uint32_t rng_seed()
+        stdint.uint64_t rng_counter()
+        cbool is_seed_required()
+
     IF PARTICLE_ANISOTROPY:
-        ctypedef struct langevin_thermostat_struct "LangevinThermostat":
+        cdef cppclass LangevinThermostat(BaseThermostat):
             Vector3d gamma_rotation
             Vector3d gamma
-        ctypedef struct brownian_thermostat_struct "BrownianThermostat":
+        cdef cppclass BrownianThermostat(BaseThermostat):
             Vector3d gamma_rotation
             Vector3d gamma
     ELSE:
-        ctypedef struct langevin_thermostat_struct "LangevinThermostat":
+        cdef cppclass LangevinThermostat(BaseThermostat):
             double gamma_rotation
             double gamma
-        ctypedef struct brownian_thermostat_struct "BrownianThermostat":
+        cdef cppclass BrownianThermostat(BaseThermostat):
             double gamma_rotation
             double gamma
-    ctypedef struct npt_iso_thermostat_struct "IsotropicNptThermostat":
+    cdef cppclass IsotropicNptThermostat(BaseThermostat):
         double gamma0
         double gammav
+    cdef cppclass ThermalizedBondThermostat(BaseThermostat):
+        pass
+    IF DPD:
+        cdef cppclass DPDThermostat(BaseThermostat):
+            pass
+    IF(STOKESIAN_DYNAMICS or STOKESIAN_DYNAMICS_GPU):
+        cdef cppclass StokesianThermostat(BaseThermostat):
+            pass
 
-    langevin_thermostat_struct langevin
-    brownian_thermostat_struct brownian
-    npt_iso_thermostat_struct npt_iso
+    LangevinThermostat langevin
+    BrownianThermostat brownian
+    IsotropicNptThermostat npt_iso
+    ThermalizedBondThermostat thermalized_bond
+    IF DPD:
+        DPDThermostat dpd
+    IF(STOKESIAN_DYNAMICS or STOKESIAN_DYNAMICS_GPU):
+        StokesianThermostat stokesian
 
     void langevin_set_rng_seed(stdint.uint32_t seed)
     void brownian_set_rng_seed(stdint.uint32_t seed)
@@ -72,30 +90,6 @@ cdef extern from "thermostat.hpp":
     IF(STOKESIAN_DYNAMICS or STOKESIAN_DYNAMICS_GPU):
         void stokesian_set_rng_counter(stdint.uint64_t counter)
 
-    cbool langevin_is_seed_required()
-    cbool brownian_is_seed_required()
-    cbool npt_iso_is_seed_required()
-    IF DPD:
-        cbool dpd_is_seed_required()
-    IF(STOKESIAN_DYNAMICS or STOKESIAN_DYNAMICS_GPU):
-        cbool stokesian_is_seed_required()
-
-    stdint.uint32_t langevin_get_rng_seed()
-    stdint.uint32_t brownian_get_rng_seed()
-    stdint.uint32_t npt_iso_get_rng_seed()
-    IF DPD:
-        stdint.uint32_t dpd_get_rng_seed()
-    IF(STOKESIAN_DYNAMICS or STOKESIAN_DYNAMICS_GPU):
-        stdint.uint32_t stokesian_get_rng_seed()
-
-    stdint.uint64_t langevin_get_rng_counter()
-    stdint.uint64_t brownian_get_rng_counter()
-    stdint.uint64_t npt_iso_get_rng_counter()
-    IF DPD:
-        stdint.uint64_t dpd_get_rng_counter()
-    IF(STOKESIAN_DYNAMICS or STOKESIAN_DYNAMICS_GPU):
-        stdint.uint64_t stokesian_get_rng_counter()
-
 cdef extern from "stokesian_dynamics/sd_interface.hpp":
     IF(STOKESIAN_DYNAMICS or STOKESIAN_DYNAMICS_GPU):
         void set_sd_kT(double kT)