Unite BROWNIAN_PER_PARTICLE and LANGEVIN_PER_PARTICLE

doc/sphinx/advanced_methods.rst

@@ -1486,7 +1486,7 @@ Particle polarizability with thermalized cold Drude oscillators
 
 .. note::
 
-    Requires features ``THOLE``, ``P3M``, ``LANGEVIN_PER_PARTICLE``.
+    Requires features ``THOLE``, ``P3M``, ``THERMOSTAT_PER_PARTICLE``.
 
 .. note::
 
@@ -1498,7 +1498,7 @@ charge) to a particle (Drude core) that mimics an electron cloud which can be
 elongated to create a dynamically inducible dipole. The energetic minimum of
 the Drude charge can be obtained self-consistently, which requires several
 iterations of the system's electrostatics and is usually considered
-computational expensive. However, with thermalized cold Drude oscillators, the
+computationally expensive. However, with thermalized cold Drude oscillators, the
 distance between Drude charge and core is coupled to a thermostat so that it
 fluctuates around the SCF solution. This thermostat is kept at a low
 temperature compared to the global temperature to minimize the heat flow into
@@ -1515,8 +1515,8 @@ In |es|, the basic ingredients to simulate such a system are split into three bo
 
 The system-wide thermostat has to be applied to the centre of mass and not to
 the core particle directly. Therefore, the particles have to be excluded from
-global thermostatting.  With ``LANGEVIN_PER_PARTICLE`` enabled, we set the
-temperature and friction coefficient of the Drude complex to zero, which allows
+global thermostatting.  With ``THERMOSTAT_PER_PARTICLE`` enabled, we set the
+friction coefficient of the Drude complex to zero, which allows
 to still use a global Langevin thermostat for non-polarizable particles.
 
 As the Drude charge should not alter the *charge* or *mass* of the Drude

doc/sphinx/installation.rst

@@ -317,11 +317,8 @@ General features
       additional degrees of freedom, which for example means that the
       kinetic energy changes at constant temperature is twice as large.
 
--  ``LANGEVIN_PER_PARTICLE`` Allows to choose the Langevin temperature and friction coefficient
-   per particle.
-
--  ``BROWNIAN_PER_PARTICLE`` Allows to choose the Brownian temperature and friction coefficient
-   per particle.
+-  ``THERMOSTAT_PER_PARTICLE`` Allows setting a per-particle friction
+   coefficient for the Langevin and Brownian thermostats.
 
 -  ``ROTATIONAL_INERTIA``
 

doc/sphinx/inter_non-bonded.rst

@@ -659,7 +659,7 @@ To use the script, compile espresso with the following features:
 
     #define EXTERNAL_FORCES
     #define MASS
-    #define LANGEVIN_PER_PARTICLE
+    #define THERMOSTAT_PER_PARTICLE
     #define ROTATION
     #define ROTATIONAL_INERTIA
     #define ELECTROSTATICS

doc/sphinx/running.rst

@@ -499,7 +499,7 @@ the anisotropic diffusion of anisotropic colloids (rods, etc.).
 
 Using the Langevin thermostat, it is possible to set a temperature and a
 friction coefficient for every particle individually via the feature
-``LANGEVIN_PER_PARTICLE``.  Consult the reference of the ``part`` command
+``THERMOSTAT_PER_PARTICLE``.  Consult the reference of the ``part`` command
 (chapter :ref:`Setting up particles`) for information on how to achieve this.
 
 .. _Brownian thermostat:
@@ -532,7 +532,7 @@ Best explained in an example::
 where ``gamma`` (hereinafter :math:`\gamma`) is a viscous friction coefficient.
 In terms of the Python interface and setup, the Brownian thermostat is very
 similar to the :ref:`Langevin thermostat`. The feature
-``BROWNIAN_PER_PARTICLE`` is used to control the per-particle
+``THERMOSTAT_PER_PARTICLE`` is used to control the per-particle
 temperature and the friction coefficient setup. The major differences are
 its internal integrator implementation and other temporal constraints.
 The integrator is still a symplectic velocity Verlet-like one.

maintainer/configs/maxset.hpp

@@ -32,8 +32,7 @@
 
 #define BOND_CONSTRAINT
 #define COLLISION_DETECTION
-#define LANGEVIN_PER_PARTICLE
-#define BROWNIAN_PER_PARTICLE
+#define THERMOSTAT_PER_PARTICLE
 
 #define NPT
 

maintainer/configs/no_rotation.hpp

@@ -29,8 +29,7 @@
 // Geometry, equation of motion, thermostat/barostat
 #define MASS
 #define EXTERNAL_FORCES
-#define LANGEVIN_PER_PARTICLE
-#define BROWNIAN_PER_PARTICLE
+#define THERMOSTAT_PER_PARTICLE
 #define BOND_CONSTRAINT
 #define NPT
 #define DPD

samples/chamber_game.py

@@ -32,7 +32,7 @@
 from espressomd.visualization_opengl import openGLLive, KeyboardButtonEvent, KeyboardFireEvent
 
 required_features = ["LENNARD_JONES", "WCA", "MASS",
-                     "EXTERNAL_FORCES", "LANGEVIN_PER_PARTICLE"]
+                     "EXTERNAL_FORCES", "THERMOSTAT_PER_PARTICLE"]
 espressomd.assert_features(required_features)
 
 print("""THE CHAMBER GAME
@@ -61,13 +61,11 @@
 # PARAMETERS
 
 # PHYSICS
-temperature_snake = 0.0
 gamma_snake_head = 1.0
 gamma_snake_bead = 15.0
 
-temperature_bubbles = 10000.0
-temp_l = temperature_bubbles
-temp_r = temperature_bubbles
+temp_l = 10000.0
+temp_r = temp_l
 temp_max = 1e5
 gamma_bubbles = 0.5
 
@@ -180,7 +178,6 @@
             type=snake_head_type,
             fix=[False, False, True],
             mass=snake_head_mass,
-            temp=temperature_snake,
             gamma=gamma_snake_head)
     else:
         system.part.add(
@@ -192,7 +189,6 @@
             type=snake_bead_type,
             fix=[False, False, True],
             mass=snake_bead_mass,
-            temp=temperature_snake,
             gamma=gamma_snake_bead)
 
 # NB INTER
@@ -262,7 +258,6 @@
         type=bubble_type,
         fix=[False, False, True],
         mass=bubble_mass,
-        temp=temperature_bubbles,
         gamma=gamma_bubbles)
     testid = len(system.part) - 1
     n += 1
@@ -453,10 +448,8 @@ def T_to_g(temp):
             Nl = len(pl)
             Nr = len(pr)
             for p in pl:
-                p.temp = temp_l
                 p.gamma = T_to_g(temp_l)
             for p in pr:
-                p.temp = temp_r
                 p.gamma = T_to_g(temp_r)
 
             w = visualizer.specs['window_size']

samples/drude_bmimpf6.py

@@ -27,7 +27,7 @@
 import espressomd
 required_features = ["LENNARD_JONES", "P3M", "MASS", "ROTATION",
                      "ROTATIONAL_INERTIA", "VIRTUAL_SITES_RELATIVE",
-                     "THOLE", "LANGEVIN_PER_PARTICLE"]
+                     "THOLE", "THERMOSTAT_PER_PARTICLE"]
 espressomd.assert_features(required_features)
 
 import espressomd.observables
@@ -215,7 +215,7 @@ def combination_rule_sigma(rule, sig1, sig2):
     system.part.add(
         id=rid, type=types["BMIM_COM"], pos=pos_com,
         mass=masses["BMIM_COM"], rinertia=[646.284, 585.158, 61.126],
-        temp=0, gamma=0, rotation=[1, 1, 1])
+        gamma=0, rotation=[1, 1, 1])
     cation_com_ids.append(rid)
     com_id = rid
     rid += 1

src/config/features.def

@@ -18,8 +18,7 @@ EXTERNAL_FORCES
 MASS
 EXCLUSIONS
 BOND_CONSTRAINT
-LANGEVIN_PER_PARTICLE
-BROWNIAN_PER_PARTICLE
+THERMOSTAT_PER_PARTICLE
 COLLISION_DETECTION
 NPT
 ENGINE                          implies ROTATION, EXTERNAL_FORCES

src/config/myconfig-default.hpp

@@ -32,8 +32,7 @@
 #define MASS
 #define PARTICLE_ANISOTROPY
 #define EXTERNAL_FORCES
-#define LANGEVIN_PER_PARTICLE
-#define BROWNIAN_PER_PARTICLE
+#define THERMOSTAT_PER_PARTICLE
 #define BOND_CONSTRAINT
 #define NPT
 #define DPD

src/core/Particle.hpp

@@ -146,8 +146,7 @@ struct ParticleProperties {
   static constexpr bool is_virtual = false;
 #endif /* VIRTUAL_SITES */
 
-#if defined(LANGEVIN_PER_PARTICLE) || defined(BROWNIAN_PER_PARTICLE)
-  double T = -1.;
+#ifdef THERMOSTAT_PER_PARTICLE
 #ifndef PARTICLE_ANISOTROPY
   double gamma = -1.;
 #else
@@ -161,7 +160,7 @@ struct ParticleProperties {
   Utils::Vector3d gamma_rot = {-1., -1., -1.};
 #endif // ROTATIONAL_INERTIA
 #endif // ROTATION
-#endif // LANGEVIN_PER_PARTICLE || BROWNIAN_PER_PARTICLE
+#endif // THERMOSTAT_PER_PARTICLE
 
 #ifdef EXTERNAL_FORCES
   /** flag whether to fix a particle in space.
@@ -220,13 +219,12 @@ struct ParticleProperties {
 #endif
 #endif /* VIRTUAL_SITES */
 
-#if defined(LANGEVIN_PER_PARTICLE) || defined(BROWNIAN_PER_PARTICLE)
-    ar &T;
+#ifdef THERMOSTAT_PER_PARTICLE
     ar γ
 #ifdef ROTATION
     ar &gamma_rot;
 #endif
-#endif // LANGEVIN_PER_PARTICLE || BROWNIAN_PER_PARTICLE
+#endif // THERMOSTAT_PER_PARTICLE
 #ifdef EXTERNAL_FORCES
     ar &ext_flag;
     ar &ext_force;

src/core/particle_data.cpp

@@ -121,8 +121,7 @@ using UpdatePropertyMessage = boost::variant
                          &Prop::vs_relative>
 #endif
 #endif
-#if defined(LANGEVIN_PER_PARTICLE) || defined(BROWNIAN_PER_PARTICLE)
-        , UpdateProperty<double, &Prop::T>
+#ifdef THERMOSTAT_PER_PARTICLE
 #ifndef PARTICLE_ANISOTROPY
         , UpdateProperty<double, &Prop::gamma>
 #else
@@ -135,7 +134,7 @@ using UpdatePropertyMessage = boost::variant
         , UpdateProperty<Utils::Vector3d, &Prop::gamma_rot>
 #endif // PARTICLE_ANISOTROPY
 #endif // ROTATION
-#endif // LANGEVIN_PER_PARTICLE || BROWNIAN_PER_PARTICLE
+#endif // THERMOSTAT_PER_PARTICLE
 #ifdef EXTERNAL_FORCES
         , UpdateProperty<uint8_t, &Prop::ext_flag>
         , UpdateProperty<Utils::Vector3d, &Prop::ext_force>
@@ -871,11 +870,7 @@ void set_particle_torque_lab(int part, const Utils::Vector3d &torque_lab) {
 }
 #endif
 
-#if defined(LANGEVIN_PER_PARTICLE) || defined(BROWNIAN_PER_PARTICLE)
-void set_particle_temperature(int part, double T) {
-  mpi_update_particle_property<double, &ParticleProperties::T>(part, T);
-}
-
+#ifdef THERMOSTAT_PER_PARTICLE
 #ifndef PARTICLE_ANISOTROPY
 void set_particle_gamma(int part, double gamma) {
   mpi_update_particle_property<double, &ParticleProperties::gamma>(part, gamma);
@@ -900,7 +895,7 @@ void set_particle_gamma_rot(int part, Utils::Vector3d gamma_rot) {
 }
 #endif // PARTICLE_ANISOTROPY
 #endif // ROTATION
-#endif // LANGEVIN_PER_PARTICLE || BROWNIAN_PER_PARTICLE
+#endif // THERMOSTAT_PER_PARTICLE
 
 #ifdef EXTERNAL_FORCES
 #ifdef ROTATION
@@ -1249,7 +1244,7 @@ void pointer_to_fix(Particle const *p, const uint8_t *&res) {
 }
 #endif
 
-#if defined(LANGEVIN_PER_PARTICLE) || defined(BROWNIAN_PER_PARTICLE)
+#ifdef THERMOSTAT_PER_PARTICLE
 void pointer_to_gamma(Particle const *p, double const *&res) {
 #ifndef PARTICLE_ANISOTROPY
   res = &(p->p.gamma);
@@ -1268,10 +1263,7 @@ void pointer_to_gamma_rot(Particle const *p, double const *&res) {
 }
 #endif // ROTATION
 
-void pointer_to_temperature(Particle const *p, double const *&res) {
-  res = &(p->p.T);
-}
-#endif // LANGEVIN_PER_PARTICLE || BROWNIAN_PER_PARTICLE
+#endif // THERMOSTAT_PER_PARTICLE
 
 #ifdef ENGINE
 void pointer_to_swimming(Particle const *p,

src/core/particle_data.hpp

@@ -248,13 +248,7 @@ void set_particle_vs_relative(int part, int vs_relative_to, double vs_distance,
                               Utils::Quaternion<double> const &rel_ori);
 #endif
 
-#if defined(LANGEVIN_PER_PARTICLE) || defined(BROWNIAN_PER_PARTICLE)
-/** Call only on the master node: set particle temperature.
- *  @param part the particle.
- *  @param T its new temperature.
- */
-void set_particle_temperature(int part, double T);
-
+#ifdef THERMOSTAT_PER_PARTICLE
 /** Call only on the master node: set particle frictional coefficient.
  *  @param part the particle.
  *  @param gamma its new frictional coefficient.
@@ -271,7 +265,7 @@ void set_particle_gamma_rot(int part, double gamma);
 void set_particle_gamma_rot(int part, Utils::Vector3d gamma_rot);
 #endif
 #endif
-#endif // LANGEVIN_PER_PARTICLE || BROWNIAN_PER_PARTICLE
+#endif // THERMOSTAT_PER_PARTICLE
 
 #ifdef EXTERNAL_FORCES
 #ifdef ROTATION
@@ -396,13 +390,12 @@ void pointer_to_ext_torque(Particle const *p, double const *&res2);
 void pointer_to_fix(Particle const *p, const uint8_t *&res);
 #endif
 
-#if defined(LANGEVIN_PER_PARTICLE) || defined(BROWNIAN_PER_PARTICLE)
+#ifdef THERMOSTAT_PER_PARTICLE
 void pointer_to_gamma(Particle const *p, double const *&res);
-void pointer_to_temperature(Particle const *p, double const *&res);
 #ifdef ROTATION
 void pointer_to_gamma_rot(Particle const *p, double const *&res);
 #endif
-#endif // LANGEVIN_PER_PARTICLE || BROWNIAN_PER_PARTICLE
+#endif // THERMOSTAT_PER_PARTICLE
 
 #ifdef ENGINE
 void pointer_to_swimming(Particle const *p,