up

src/core/actor/Mmm1dgpuForce.cpp

@@ -20,6 +20,7 @@ along with this program.  If not, see <http://www.gnu.org/licenses/>.
 #include "EspressoSystemInterface.hpp"
 #include "communication.hpp"
 #include "forces.hpp"
+#include "energy.hpp"
 #include "grid.hpp"
 
 #ifdef MMM1D_GPU
@@ -30,4 +31,14 @@ void Mmm1dgpuForce::check_periodicity() {
   }
 }
 
+  void Mmm1dgpuForce::activate(){
+      forceActors.push_back(this);
+      energyActors.push_back(this);
+  }
+
+  void Mmm1dgpuForce::deactivate(){
+      forceActors.remove(this);
+      energyActors.remove(this);
+  }
+
 #endif

src/core/actor/Mmm1dgpuForce.hpp

@@ -43,6 +43,8 @@ class Mmm1dgpuForce : public Actor {
   void set_params(mmm1dgpu_real _boxz, mmm1dgpu_real _coulomb_prefactor,
                   mmm1dgpu_real _maxPWerror, mmm1dgpu_real _far_switch_radius,
                   int _bessel_cutoff, bool manual = false);
+  void activate();
+  void deactivate();
 
 private:
   // CUDA parameters

src/python/espressomd/electrostatics.pxd

@@ -281,3 +281,6 @@ IF ELECTROSTATICS and MMM1D_GPU:
             float force_benchmark(SystemInterface & s);
 
             void check_periodicity();
+            void activate();
+            void deactivate();
+

src/python/espressomd/electrostatics.pyx

@@ -579,6 +579,7 @@ IF ELECTROSTATICS and MMM1D_GPU:
             self.thisptr = new Mmm1dgpuForce(dereference(self.interface), 0.0, default_params["maxPWerror"])
             self.interface.update()
             self.interface.requestRGpu()
+            dereference(self.thisptr).activate()
 
         def __dealloc__(self):
             del self.thisptr
@@ -633,6 +634,9 @@ IF ELECTROSTATICS and MMM1D_GPU:
             if self._params["tune"]:
                 self._tune()
             self._set_params_in_es_core()
+
+        def _deactivate_method(self):
+            dereference(self.thisptr).deactivate()
 
 IF ELECTROSTATICS:
     cdef class MMM2D(ElectrostaticInteraction):

testsuite/python/mmm1d.py

@@ -44,13 +44,14 @@ class ElectrostaticInteractionsTests(object):
     allowed_error = 1e-4
 
     def setUp(self):
+        mmm1d = self.MMM1D(prefactor=1.0, maxPWerror=1e-20)
         for i in range(self.num_particles):
             self.system.part.add(
                 pos=[self.pos_x_target[i],
                      self.pos_y_target[i],
                      self.pos_z_target[i]],
                 q=self.q_target[i])
-        self.system.actors.add(self.mmm1d)
+        self.system.actors.add(mmm1d)
         self.system.integrator.run(steps=0)
 
     def tearDown(self):
@@ -106,26 +107,11 @@ def test_with_analytical_result(self):
 
 @utx.skipIfMissingFeatures(["ELECTROSTATICS", "PARTIAL_PERIODIC", "MMM1D_GPU"])
 class MMM1D_GPU_Test(ElectrostaticInteractionsTests, ut.TestCase):
-    from espressomd.electrostatics import MMM1DGPU
-#    mmm1d = MMM1DGPU(
-#        prefactor=1.0,
-#        maxPWerror=1e-4,
-#     far_switch_radius=6,
-#     bessel_cutoff=3,
-#     tune=False)
-    mmm1d = MMM1DGPU(prefactor=1.0, maxPWerror=1e-20)
-
+    from espressomd.electrostatics import MMM1D
 
 @utx.skipIfMissingFeatures(["ELECTROSTATICS", "PARTIAL_PERIODIC"])
 class MMM1D_Test(ElectrostaticInteractionsTests, ut.TestCase):
     from espressomd.electrostatics import MMM1D
-#    mmm1d = MMM1D(
-#        prefactor=1.0,
-#        maxPWerror=1e-4,
-#     far_switch_radius=6,
-#     bessel_cutoff=3,
-#     tune=False)
-    mmm1d = MMM1D(prefactor=1, maxPWerror=1e-20)
 
 if __name__ == "__main__":
     ut.main()