core: Rename obs_pressure_tensor to obs_pressure

src/core/Observable_stat.hpp

@@ -29,7 +29,7 @@
 #include <utility>
 #include <vector>
 
-/** Observable for the scalar pressure, pressure tensor and energy. */
+/** Observable for the pressure and energy. */
 class Observable_stat {
   /** Array for observables on each node. */
   std::vector<double> m_data;

src/core/pressure.cpp

@@ -38,7 +38,7 @@
 #include "electrostatics_magnetostatics/dipole.hpp"
 
 /** Pressure tensor of the system */
-Observable_stat obs_pressure_tensor{9};
+Observable_stat obs_pressure{9};
 
 nptiso_struct nptiso = {0.0,
                         0.0,
@@ -58,7 +58,7 @@ nptiso_struct nptiso = {0.0,
 void calc_long_range_virials(const ParticleRange &particles) {
 #ifdef ELECTROSTATICS
   /* calculate k-space part of electrostatic interaction. */
-  Coulomb::calc_pressure_long_range(obs_pressure_tensor, particles);
+  Coulomb::calc_pressure_long_range(obs_pressure, particles);
 #endif
 #ifdef DIPOLES
   /* calculate k-space part of magnetostatic interaction. */
@@ -76,7 +76,7 @@ void pressure_calc() {
   if (!interactions_sanity_checks())
     return;
 
-  obs_pressure_tensor = Observable_stat{9};
+  obs_pressure = Observable_stat{9};
 
   on_observable_calc();
 
@@ -93,19 +93,18 @@ void pressure_calc() {
   calc_long_range_virials(cell_structure.local_particles());
 
 #ifdef VIRTUAL_SITES
-  if (!obs_pressure_tensor.virtual_sites.empty()) {
-    auto const vs_pressure_tensor = virtual_sites()->pressure_tensor();
-    boost::copy(flatten(vs_pressure_tensor),
-                obs_pressure_tensor.virtual_sites.begin());
+  if (!obs_pressure.virtual_sites.empty()) {
+    auto const vs_pressure = virtual_sites()->pressure_tensor();
+    boost::copy(flatten(vs_pressure), obs_pressure.virtual_sites.begin());
   }
 #endif
 
-  obs_pressure_tensor.rescale(volume);
+  obs_pressure.rescale(volume);
 
   /* gather data */
-  auto obs_pressure_tensor_res = reduce(comm_cart, obs_pressure_tensor);
-  if (obs_pressure_tensor_res) {
-    std::swap(obs_pressure_tensor, *obs_pressure_tensor_res);
+  auto obs_pressure_res = reduce(comm_cart, obs_pressure);
+  if (obs_pressure_res) {
+    std::swap(obs_pressure, *obs_pressure_res);
   }
 }
 
@@ -115,7 +114,7 @@ Utils::Vector9d observable_compute_pressure_tensor() {
   update_pressure();
   Utils::Vector9d pressure_tensor{};
   for (size_t j = 0; j < 9; j++) {
-    pressure_tensor[j] = obs_pressure_tensor.accumulate(0, j);
+    pressure_tensor[j] = obs_pressure.accumulate(0, j);
   }
   return pressure_tensor;
 }

src/core/pressure_inline.hpp

@@ -32,7 +32,7 @@
 
 #include <utils/math/tensor_product.hpp>
 
-extern Observable_stat obs_pressure_tensor;
+extern Observable_stat obs_pressure;
 
 /** Calculate non bonded energies between a pair of particles.
  *  @param p1        pointer to particle 1.
@@ -51,18 +51,17 @@ inline void add_non_bonded_pair_virials(Particle const &p1, Particle const &p2,
 
     auto const type1 = p1.p.mol_id;
     auto const type2 = p2.p.mol_id;
-    obs_pressure_tensor.add_non_bonded_contribution(type1, type2,
-                                                    flatten(stress));
+    obs_pressure.add_non_bonded_contribution(type1, type2, flatten(stress));
   }
 
 #ifdef ELECTROSTATICS
-  if (!obs_pressure_tensor.coulomb.empty()) {
+  if (!obs_pressure.coulomb.empty()) {
     /* real space Coulomb */
     auto const p_coulomb = Coulomb::pair_pressure(p1, p2, d, dist);
 
     for (int i = 0; i < 3; i++) {
       for (int j = 0; j < 3; j++) {
-        obs_pressure_tensor.coulomb[i * 3 + j] += p_coulomb[i][j];
+        obs_pressure.coulomb[i * 3 + j] += p_coulomb[i][j];
       }
     }
   }
@@ -148,8 +147,7 @@ inline bool add_bonded_pressure_tensor(Particle &p1, int bond_id,
     /* pressure tensor part */
     for (int k = 0; k < 3; k++)
       for (int l = 0; l < 3; l++)
-        obs_pressure_tensor.bonded_contribution(bond_id)[k * 3 + l] +=
-            tensor[k][l];
+        obs_pressure.bonded_contribution(bond_id)[k * 3 + l] += tensor[k][l];
 
     return false;
   }
@@ -167,8 +165,7 @@ inline void add_kinetic_virials(Particle const &p1) {
   /* kinetic pressure */
   for (int k = 0; k < 3; k++)
     for (int l = 0; l < 3; l++)
-      obs_pressure_tensor.kinetic[k * 3 + l] +=
-          (p1.m.v[k]) * (p1.m.v[l]) * p1.p.mass;
+      obs_pressure.kinetic[k * 3 + l] += p1.m.v[k] * p1.m.v[l] * p1.p.mass;
 }
 
 #endif

src/python/espressomd/analyze.pxd

@@ -82,7 +82,7 @@ cdef extern from "statistics_chain.hpp":
     array2 calc_rh(int, int, int)
 
 cdef extern from "pressure_inline.hpp":
-    cdef Observable_stat obs_pressure_tensor
+    cdef Observable_stat obs_pressure
 
 cdef extern from "pressure.hpp":
     cdef void update_pressure()

src/python/espressomd/analyze.pyx

@@ -332,7 +332,7 @@ class Analysis:
         # Update in ESPResSo core
         analyze.update_pressure()
 
-        return _Observable_stat_to_dict(analyze.obs_pressure_tensor, 9, True)
+        return _Observable_stat_to_dict(analyze.obs_pressure, 9, True)
 
     def pressure_tensor(self):
         """Calculate the instantaneous pressure_tensor (in parallel). This is
@@ -366,7 +366,7 @@ class Analysis:
         # Update in ESPResSo core
         analyze.update_pressure()
 
-        return _Observable_stat_to_dict(analyze.obs_pressure_tensor, 9, False)
+        return _Observable_stat_to_dict(analyze.obs_pressure, 9, False)
 
     IF DPD == 1:
         def dpd_stress(self):