Fixed soft sphere cutoff calculation

maintainer/configs/maxset.hpp

@@ -70,6 +70,7 @@ along with this program.  If not, see <http://www.gnu.org/licenses/>.
 #define SOFT_SPHERE
 #define INTER_RF
 #define OVERLAPPED
+#define WCA
 
 #ifdef P3M
 #define THOLE

src/core/nonbonded_interactions/nonbonded_interaction_data.cpp

@@ -71,8 +71,10 @@
 #include <boost/archive/binary_oarchive.hpp>
 #include <boost/iostreams/device/array.hpp>
 #include <boost/iostreams/stream.hpp>
+#include <boost/range/algorithm/fill.hpp>
 #include <boost/serialization/string.hpp>
 #include <boost/serialization/vector.hpp>
+
 #include <cstdlib>
 #include <cstring>
 
@@ -303,8 +305,8 @@ static void recalc_maximal_cutoff_nonbonded() {
 #endif
 
 #ifdef SOFT_SPHERE
-      if (max_cut_current < data->soft_cut)
-        max_cut_current = data->soft_cut;
+      if (max_cut_current < (data->soft_cut + data->soft_offset))
+        max_cut_current = (data->soft_cut + data->soft_offset);
 #endif
 
 #ifdef AFFINITY
@@ -417,6 +419,11 @@ void realloc_ia_params(int nsize) {
   std::swap(ia_params, new_params);
 }
 
+void reset_ia_params() {
+  boost::fill(ia_params, IA_parameters{});
+  mpi_bcast_all_ia_params();
+}
+
 bool is_new_particle_type(int type) {
   if ((type + 1) <= max_seen_particle_type)
     return false;

src/core/nonbonded_interactions/nonbonded_interaction_data.hpp

@@ -410,9 +410,6 @@ extern double dipolar_cutoff;
     (through ghosts).  */
 extern double min_global_cut;
 
-/** Switch for nonbonded interaction exclusion */
-extern int ia_excl;
-
 /************************************************
  * exported functions
  ************************************************/
@@ -474,6 +471,11 @@ void realloc_ia_params(int nsize);
     value is used in the Verlet pair list algorithm. */
 void recalc_maximal_cutoff();
 
+/**
+ * @brief Reset all interaction parameters to their defaults.
+ */
+void reset_ia_params();
+
 /** check whether all force calculation routines are properly initialized. */
 int interactions_sanity_checks();
 

src/python/espressomd/interactions.pxd

@@ -155,6 +155,7 @@ cdef extern from "nonbonded_interactions/nonbonded_interaction_data.hpp":
     cdef IA_parameters * get_ia_param_safe(int i, int j)
     cdef string ia_params_get_state()
     cdef void ia_params_set_state(string)
+    cdef void reset_ia_params()
 
 cdef extern from "bonded_interactions/bonded_interaction_data.hpp":
     cdef void make_bond_type_exist(int type)

src/python/espressomd/interactions.pyx

@@ -1820,6 +1820,13 @@ cdef class NonBondedInteractions(object):
         cdef string state = core_state
         ia_params_set_state(state)
 
+    def reset(self):
+        """
+        Reset all interaction parameters to their default
+        values.
+        """
+
+        reset_ia_params()
 
 cdef class BondedInteraction(object):
     """Base class for bonded interactions.

testsuite/python/interactions_non-bonded.py

@@ -43,7 +43,7 @@ def setUp(self):
         self.system.part.add(id=1, pos=self.start_pos, type=0)
 
     def tearDown(self):
-
+        self.system.non_bonded_inter.reset()
         self.system.part.clear()
 
     # Required, since assertAlmostEqual does NOT check significant places
@@ -476,7 +476,6 @@ def test_buckingham(self):
     @ut.skipIf(not espressomd.has_features("SOFT_SPHERE"),
                "Features not available, skipping test!")
     def test_soft_sphere(self):
-
         ss_a = 1.92
         ss_n = 3.03
         ss_cut = 1.123