added more fancy progress bars

new/codered.py

@@ -3,6 +3,7 @@ from ase import Atoms
 from .adAtom import AdAtom
 from .boundaryCondition import *
 from .reduction import *
+from .output import printProgressBar
 
 
 class CodeRed:
@@ -123,6 +124,7 @@ class CodeRed:
 
             # create some informative output
             print("Creating positions for ad-atom with index {:d}, species: {:s}, label: {:s}".format(self.current_index, adatom.species, adatom.label))
+            printProgressBar(0, 1, prefix=' Progress: ')
             
             # make sure it has a mesh
             if (adatom.mesh==[] or len(adatom.mesh)==0):
@@ -153,6 +155,14 @@ class CodeRed:
 
             # check boundary conditions
             numCom = len(self.combinations)
+
+            # create progress bar output
+            printProgressBar(0.1, 1, prefix=' Progress: ')
+
+            n_dc = len(adatom.get_distance_conditions())
+            n_ac = len(adatom.get_angle_conditions())
+            counter_max = n_dc+n_ac
+            counter = 0
             
             # check distance conditions
             for dc in adatom.get_distance_conditions():
@@ -164,7 +174,11 @@ class CodeRed:
                 
                 # stop if there are no combinations left
                 if len(self.combinations)==0:
+                    printProgressBar(1, 1, prefix=' Progress: ', suffix=' No combinations left!')
                     return
+                else:
+                    counter+=1
+                    printProgressBar(0.1+0.9*counter/counter_max, 1, prefix=' Progress: ')
 
             # check angle conditions
             for ac in adatom.get_angle_conditions():
@@ -174,7 +188,11 @@ class CodeRed:
                 ac_met = ac.check_condition(ac_positions[0], ac_positions[1], ac_positions[2])
                 # stop if there are no combinations left
                 if len(self.combinations)==0:
+                    printProgressBar(1, 1, prefix=' Progress: ', suffix=' No combinations left!')
                     return
+                else:
+                    counter+=1
+                    printProgressBar(0.1+0.9*counter/counter_max, 1, prefix=' Progress: ')
 
             #TODO: include dihedral conditions
     

new/reduction.py

@@ -55,6 +55,8 @@ def gridCoarseGraining(structures, ngrains_x=1, ngrains_y=1, ngrains_z=1):
         grid_zmin = np.amin([grid_zmin, np.amin(positions[:,2])])
         grid_zmax = np.amax([grid_zmax, np.amax(positions[:,2])])
 
+        printProgressBar(i+1, 2*n_struct, prefix=' Progress: ')
+
     # create coarse graining grid
     gx, gwx = np.linspace(grid_xmin, grid_xmax, ngrains_x+1, endpoint=True, retstep=True)
     gy, gwy = np.linspace(grid_ymin, grid_ymax, ngrains_y+1, endpoint=True, retstep=True)
@@ -84,5 +86,8 @@ def gridCoarseGraining(structures, ngrains_x=1, ngrains_y=1, ngrains_z=1):
             # add to the list of (unique) coarse grained structures
             structures_cg.append(struct_cg)
 
+        # progress bar output
+        printProgressBar(n_struct+i+1, 2*n_struct, prefix=' Progress: ')
+
     # return non-equivalent structures (original and cg positions) and the decision array
     return np.array(structures)[np.logical_not(equiv)], structures_cg, np.logical_not(equiv)