since in this new version nothing seems to be reused as is, collect new things in a new folder

core/adAtom.py → new/adAtom.py

@@ -25,12 +25,12 @@ class AdAtom:
         self.add_boundary_condition(dc)
 
 
-    def add_angle_condition(self, neighbourA, neighbourB, angle_min=0.0, angle_max=180.0, center=1):
-        if center==0:
+    def add_angle_condition(self, neighbourA, neighbourB, angle_min=0.0, angle_max=180.0, center=self):
+        if center==0 or center==self:
             ac = AngleCondition(neighbourA, self, neighbourB, angle_min, angle_max)
-        elif center==1:
+        elif center==1 or center==neighbourA:
             ac = AngleCondition(self, neighbourA, neighbourB, angle_min, angle_max)
-        elif center==2:
+        elif center==2 or center==neighbourB:
             ac = AngleCondition(neighbourA, neighbourB, self, angle_min, angle_max)
         else:
             print("ERROR! Invalid argument for center!")

core/boundaryCondition.py → new/boundaryCondition.py

@@ -79,6 +79,7 @@ class AngleCondition(BoundaryCondition):
         numB = positionsB.shape[1]
         numC = positionsC.shape[1]
 
+        #TODO: handle MemoryError
         posA = positionsA[:,:,np.newaxis,np.newaxis,:].repeat(numB,axis=2).repeat(numC,axis=3)
         posB = positionsB[:,np.newaxis,:,np.newaxis,:].repeat(numA,axis=1).repeat(numC,axis=3)
         posC = positionsC[:,np.newaxis,np.newaxis,:,:].repeat(numA,axis=1).repeat(numB,axis=2)

core/codered.py → new/codered.py

@@ -158,3 +158,13 @@ class CodeRed:
         print("Done! Generated {:d} structures in total.".format(len(self.combinations)))
 
         return self.combinations
+
+
+    def red(self, **reduction_params):
+        #TODO: process reduction_params to set up and execute the right reduction technique
+        #      e.g. symmetry reduction, mesh projection reduction, soap distance reduction, ...
+        
+        # generate informative output
+        print("Done! Reduced to {:d} structures in total.".format(len(self.combinations)))
+
+        return self.combinations