Remove unused bond parameters

src/core/bonded_interactions/CMakeLists.txt

@@ -11,5 +11,4 @@ target_sources(
           ${CMAKE_CURRENT_SOURCE_DIR}/fene.cpp
           ${CMAKE_CURRENT_SOURCE_DIR}/harmonic.cpp
           ${CMAKE_CURRENT_SOURCE_DIR}/quartic.cpp
-          ${CMAKE_CURRENT_SOURCE_DIR}/thermalized_bond.cpp
-          ${CMAKE_CURRENT_SOURCE_DIR}/umbrella.cpp)
+          ${CMAKE_CURRENT_SOURCE_DIR}/thermalized_bond.cpp)

src/core/bonded_interactions/bonded_interaction_data.cpp

@@ -68,8 +68,6 @@ auto cutoff(int type, Bond_parameters const &bp) {
     return bp.ibmVolConsParameters.cutoff();
   case BONDED_IA_IBM_TRIBEND:
     return bp.ibm_tribend.cutoff();
-  case BONDED_IA_UMBRELLA:
-    return bp.umbrella.cutoff();
   case BONDED_IA_THERMALIZED_DIST:
     return bp.thermalized_bond.cutoff();
   default:

src/core/bonded_interactions/bonded_interaction_data.hpp

@@ -27,7 +27,6 @@
 
 #include <cassert>
 #include <cmath>
-#include <limits>
 #include <vector>
 
 /** Type codes of bonded interactions. */
@@ -76,8 +75,6 @@ enum BondedInteraction : int {
   BONDED_IA_IBM_VOLUME_CONSERVATION,
   /** Type of bonded interaction is bending force (immersed boundary). */
   BONDED_IA_IBM_TRIBEND,
-  /** Type of bonded interaction is umbrella. */
-  BONDED_IA_UMBRELLA,
   /** Type of bonded interaction is thermalized distance bond. */
   BONDED_IA_THERMALIZED_DIST,
 };
@@ -178,20 +175,6 @@ struct Thermalized_bond_parameters {
   double cutoff() const { return r_cut; }
 };
 
-/** Parameters for harmonic dumbbell bond Potential */
-struct Harmonic_dumbbell_bond_parameters {
-  /** spring constant */
-  double k1;
-  /** rotation constant */
-  double k2;
-  /** equilibrium bond length */
-  double r;
-  /** cutoff bond length */
-  double r_cut;
-
-  double cutoff() const { return r_cut; }
-};
-
 /** Parameters for quartic bond Potential */
 struct Quartic_bond_parameters {
   double k0, k1;
@@ -277,15 +260,6 @@ struct Tabulated_bond_parameters {
   }
 };
 
-/** Parameters for umbrella potential */
-struct Umbrella_bond_parameters {
-  double k;
-  int dir;
-  double r;
-
-  double cutoff() const { return std::numeric_limits<double>::infinity(); }
-};
-
 /** Parameters for the rigid_bond/SHAKE/RATTLE ALGORITHM */
 struct Rigid_bond_parameters {
   /** Square of the length of Constrained Bond */
@@ -372,7 +346,6 @@ union Bond_parameters {
   Angle_cossquare_bond_parameters angle_cossquare;
   Dihedral_bond_parameters dihedral;
   Tabulated_bond_parameters tab;
-  Umbrella_bond_parameters umbrella;
   Thermalized_bond_parameters thermalized_bond;
   Rigid_bond_parameters rigid_bond;
   IBM_Triel_Parameters ibm_triel;

src/core/bonded_interactions/thermalized_bond.cpp

@@ -79,14 +79,3 @@ void thermalized_bond_init() {
     }
   }
 }
-
-void thermalized_bond_update_params(double pref_scale) {
-
-  for (auto &bonded_ia_param : bonded_ia_params) {
-    if (bonded_ia_param.type == BONDED_IA_THERMALIZED_DIST) {
-      Thermalized_bond_parameters &t = bonded_ia_param.p.thermalized_bond;
-      t.pref2_com *= pref_scale;
-      t.pref2_dist *= pref_scale;
-    }
-  }
-}

src/core/bonded_interactions/thermalized_bond.hpp

@@ -52,7 +52,6 @@ int thermalized_bond_set_params(int bond_type, double temp_com,
                                 double gamma_com, double temp_distance,
                                 double gamma_distance, double r_cut);
 
-void thermalized_bond_update_params(double pref_scale);
 void thermalized_bond_init();
 
 /** Separately thermalizes the com and distance of a particle pair.

src/core/energy_inline.hpp

@@ -37,7 +37,6 @@
 #include "bonded_interactions/fene.hpp"
 #include "bonded_interactions/harmonic.hpp"
 #include "bonded_interactions/quartic.hpp"
-#include "bonded_interactions/umbrella.hpp"
 #include "nonbonded_interactions/bmhtf-nacl.hpp"
 #include "nonbonded_interactions/buckingham.hpp"
 #include "nonbonded_interactions/gaussian.hpp"
@@ -242,8 +241,6 @@ calc_bonded_energy(Bonded_ia_parameters const &iaparams, Particle const &p1,
 #endif
     case BONDED_IA_TABULATED_DISTANCE:
       return tab_bond_energy(iaparams, dx);
-    case BONDED_IA_UMBRELLA:
-      return umbrella_pair_energy(iaparams, dx);
     case BONDED_IA_VIRTUAL_BOND:
       return boost::optional<double>(0);
     default:

src/core/forces_inline.hpp

@@ -35,7 +35,6 @@
 #include "bonded_interactions/harmonic.hpp"
 #include "bonded_interactions/quartic.hpp"
 #include "bonded_interactions/thermalized_bond.hpp"
-#include "bonded_interactions/umbrella.hpp"
 #include "immersed_boundary/ibm_tribend.hpp"
 #include "immersed_boundary/ibm_triel.hpp"
 #include "nonbonded_interactions/bmhtf-nacl.hpp"
@@ -333,8 +332,6 @@ calc_bond_pair_force(Particle const &p1, Particle const &p2,
 #endif
   case BONDED_IA_TABULATED_DISTANCE:
     return tab_bond_force(iaparams, dx);
-  case BONDED_IA_UMBRELLA:
-    return umbrella_pair_force(iaparams, dx);
   case BONDED_IA_VIRTUAL_BOND:
   case BONDED_IA_RIGID_BOND:
     return Utils::Vector3d{};

src/python/espressomd/interactions.pxd

@@ -304,20 +304,6 @@ IF TABULATED:
                                  double min, double max,
                                  vector[double] energy,
                                  vector[double] force)
-IF ROTATION:
-    cdef extern from "bonded_interactions/bonded_interaction_data.hpp":
-        # Parameters for the harmonic dumbbell bond potential
-        cdef struct Harmonic_dumbbell_bond_parameters:
-            double k1
-            double k2
-            double r
-            double r_cut
-ELSE:
-    cdef struct Harmonic_dumbbell_bond_parameters:
-        double k1
-        double k2
-        double r
-        double r_cut
 
 cdef extern from "bonded_interactions/bonded_interaction_data.hpp":
     # Parameters for n-body tabulated potential (n=2,3,4).
@@ -413,12 +399,6 @@ cdef extern from "bonded_interactions/bonded_interaction_data.hpp":
         double * para_b
         double * para_c
 
-    # Parameters for one-directional harmonic potential
-    cdef struct Umbrella_bond_parameters:
-        double k
-        int    dir
-        double r
-
     # Parameters for subt-LJ potential
     cdef struct Subt_lj_bond_parameters:
         double k
@@ -591,6 +571,5 @@ cdef extern from "bonded_interactions/bonded_interaction_data.hpp":
         BONDED_IA_IBM_TRIEL,
         BONDED_IA_IBM_TRIBEND,
         BONDED_IA_IBM_VOLUME_CONSERVATION,
-        BONDED_IA_UMBRELLA,
         BONDED_IA_THERMALIZED_DIST
         BONDED_IA_QUARTIC