Merge pull request espressomd#2505 from fweik/wca

Fixed soft sphere cutoff calculation
RudolfWeeber · Mar 12, 2019 · 14c0c18 · 14c0c18
1 parent 463ef46
commit 14c0c18
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Showing 6 changed files with 24 additions and 7 deletions.
diff --git a/maintainer/configs/maxset.hpp b/maintainer/configs/maxset.hpp
@@ -72,6 +72,7 @@ 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

diff --git a/src/core/interaction_data.cpp b/src/core/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>
 
@@ -375,8 +377,8 @@ 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
@@ -484,6 +486,11 @@ 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;

diff --git a/src/core/interaction_data.hpp b/src/core/interaction_data.hpp
@@ -756,9 +756,6 @@ extern double dipolar_cutoff;
     (through ghosts).  */
 extern double min_global_cut;
 
-/** Switch for nonbonded interaction exclusion */
-extern int ia_excl;
-
 /************************************************
  * exported functions
  ************************************************/
@@ -826,6 +823,11 @@ 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();
 

diff --git a/src/python/espressomd/interactions.pxd b/src/python/espressomd/interactions.pxd
@@ -152,6 +152,7 @@ cdef extern from "interaction_data.hpp":
     cdef void make_bond_type_exist(int type)
     cdef string ia_params_get_state()
     cdef void ia_params_set_state(string)
+    cdef void reset_ia_params()
 
 cdef extern from "lj.hpp":
     cdef int lennard_jones_set_params(int part_type_a, int part_type_b,

diff --git a/src/python/espressomd/interactions.pyx b/src/python/espressomd/interactions.pyx
@@ -1739,6 +1739,13 @@ 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.

diff --git a/testsuite/python/interactions_non-bonded.py b/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
@@ -436,7 +436,6 @@ 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