Fixed a bug and improved debug outputs

lab-cosmo · Aug 17, 2023 · 818a006 · 818a006
1 parent 1b9cf2e
commit 818a006
Showing 1 changed file with 15 additions and 16 deletions.
diff --git a/ipi/engine/motion/atomswap.py b/ipi/engine/motion/atomswap.py
@@ -173,6 +173,7 @@ def step(self, step=None):
                 # pick actual atom indices
                 i = axlist[i]
                 j = axlist[j]
+                print(f"Trying {self.beads.names[i]} <--> {self.beads.names[j]}")
 
                 # swap the atom positions
                 if self.reference_lattice is None:
@@ -223,24 +224,25 @@ def step(self, step=None):
                 new_q[axlist[region_i[0]]] = self.region_lattice[j] + region_i[1]
                 new_q[axlist[region_j[0]]] = self.region_lattice[i] + region_j[1]
                 self.dbeads.q[:] = new_q.flatten()
+
+
+                for i in axlist[region_i[0]]:
+                    mc = self.MinContact(i)
+                    if mc<2:
+                        print("XXXXX", end=" ")
+                    print(mc, end=" ")
+
+                for i in axlist[region_j[0]]:
+                    mc = self.MinContact(i)
+                    if mc<2:
+                        print("XXXXX", end=" ")
+                    print(mc, end=" ")
+                print(" << contacts")
 
             new_energy = self.dforces.pot            
             pexchange = np.exp(-betaP * (new_energy - old_energy))
             print(" ", pexchange)
 
-            for i in axlist[region_i[0]]:
-                mc = self.MinContact(i)
-                if mc<2:
-                    print("XXXXX", end=" ")
-                print(mc, end=" ")
-
-            for i in axlist[region_j[0]]:
-                mc = self.MinContact(i)
-                if mc<2:
-                    print("XXXXX", end=" ")
-                print(mc, end=" ")
-            print(" << contacts")
-
             # attemps the exchange, and actually propagate the exchange if something has happened
             if pexchange > self.prng.u:
                 nexch += 1
@@ -257,8 +259,5 @@ def step(self, step=None):
                     l_idx_j = self.lattice_idx[j]
 
                 self.ealc += -(new_energy - old_energy)
-<<<<<<< HEAD
                 print("EXCHANGE!")
-=======
->>>>>>> db008e1612f3cb407b44dd8dc169a249226cce3f
         print("attempts", ntries, nexch)