SAMBA-ilum 1.0.0.492__tar.gz → 1.0.0.494__tar.gz

{samba_ilum-1.0.0.492 → samba_ilum-1.0.0.494}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.492
+Version: 1.0.0.494
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.492 → samba_ilum-1.0.0.494}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.492
+Version: 1.0.0.494
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.492 → samba_ilum-1.0.0.494}/samba_ilum/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.0.0.492'
+version = '1.0.0.494'
 
 print(" ")
 print("=============================================================")

{samba_ilum-1.0.0.492 → samba_ilum-1.0.0.494}/samba_ilum/src/HeteroStructure_Generator.py

@@ -491,9 +491,6 @@ for k in range(n_Lattice):
     #----------------------------------
     d_origin_x[k] = (center_x -coord_x)
     d_origin_y[k] = (center_y -coord_y)
-
-    print(d_origin_x[k], d_origin_y[k])
-
     #-------------
     poscar.close()
     #-------------
@@ -1078,29 +1075,24 @@ if (n_test == 1):
                    #-------------------------------------------------------------------------------------------
                    for i in range(passo):
                        VTemp = poscar2.readline().split()
-                       x = float(VTemp[0]) + float(d_origin_x[k])
-                       y = float(VTemp[1]) + float(d_origin_y[k])
+                       x = float(VTemp[0]) - float(d_origin_x[k])
+                       y = float(VTemp[1]) - float(d_origin_y[k])
                        z = float(VTemp[2])
                        l = str(VTemp[4])
-
-                       print(float(VTemp[0]), float(d_origin_x[k]))
-                       print(float(VTemp[1]), float(d_origin_y[k]))
     
                        # Definir a posição cartesiana do átomo
                        r = np.array([x, y, z])  
 
                        # Calcular a posição fracionária
                        f = np.dot(T, r)
-                       f = np.where(f < 0, f + 1, f)
-
-                       if ((f[0] >= 0.0) and (f[0] <= 1.0)):
-                          if ((f[1] >= 0.0) and (f[1] <= 1.0)):
-                             if ((f[2] >= 0.0) and (f[2] <= 1.0)):
-                                for m in range(3):
-                                    f[m] = round(f[m], 6)
-                                    if (f[m] > 0.99999 or f[m] < 0.00001):
-                                       f[m] = 0.0
-                                poscar_new.write(f'{f[0]} {f[1]} {f[2]} {l} \n')
+                       f = f % 1.0
+
+                       # Ajustar a posição fracionária de átomos muito próximos das bordas
+                       for m in range(3):
+                           f[m] = round(f[m], 6) 
+                           if (f[m] > 0.99999 or f[m] < 0.00001): f[m] = 0.0
+
+                       poscar_new.write(f'{f[0]} {f[1]} {f[2]} {l} \n')
 
                    #-----------------
                    poscar_new.close()

{samba_ilum-1.0.0.492 → samba_ilum-1.0.0.494}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.492",
+    version = "1.0.0.494",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",