SAMBA-ilum 1.0.0.447__tar.gz → 1.0.0.449__tar.gz

{samba_ilum-1.0.0.447 → samba_ilum-1.0.0.449}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.447
+Version: 1.0.0.449
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.447 → samba_ilum-1.0.0.449}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.447
+Version: 1.0.0.449
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.447 → samba_ilum-1.0.0.449}/samba_ilum/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.0.0.447'
+version = '1.0.0.449'
 
 print(" ")
 print("=============================================================")

{samba_ilum-1.0.0.447 → samba_ilum-1.0.0.449}/samba_ilum/src/HeteroStructure_Generator.py

@@ -1355,7 +1355,6 @@ if (n_test == 1):
                     cos = np.cos(angle_3); sin = np.sin(angle_3)
                     matriz_rotacao = np.array([[cos, -sin], [sin, cos]])
                     temp_B3 = matriz_rotacao @ ((temp_A3/mod_A3)*mod_B3)   # Usando a direção do vetor A3 rotacionado para criar B3 rotacionado 
-                    #---------------------------------------------------
 
                  #-------------------------------------------------------
                  # Vetores que definem a célula intermediária -----------
@@ -1369,11 +1368,33 @@ if (n_test == 1):
                  mod_A_int = np.linalg.norm(A_int)
                  mod_B_int = np.linalg.norm(B_int)
                  Area_int = np.linalg.norm(np.cross(A_int, B_int))
-                 angle_int = np.arccos(np.dot(A_int,B_int)/(mod_A_int*mod_B_int))
+                 #================================================
+                 u = A_int/np.linalg.norm(A_int)
+                 v = B_int/np.linalg.norm(B_int)
+                 dot_product = np.dot(u, v)
+                 if (dot_product < -1.0 and dot_product > -1.001):  dot_product = -1.0
+                 if (dot_product > +1.0 and dot_product < +1.001):  dot_product = +1.0
+                 angle_int = np.arccos(dot_product) / np.pi * 180
+                 cross_product = np.cross(A_int, B_int)
+                 if (cross_product < 0): angle_int = -angle_int
+                 angle_int = round(angle_int, 3)
+                 if (abs(angle_int) == 0.0):  angle_int = 0.0
 
-                 #------------------------------------------------------------
-                 # Estimando a deformação e mismatch sofrido pelas células ---
-                 #------------------------------------------------------------
+                 #------------------------------------------------------------------------------------------------------------------------
+                 # Utilização de vetores temporários (A,B) a fim de estimar a deformação sofrida pelas células originais -----------------
+                 #------------------------------------------------------------------------------------------------------------------------
+                 A4 = (A1/mod_A1)*mod_A_int
+                 A5 = (A2/mod_A2)*mod_A_int
+                 if (n_Lattice == 3): A6 = (A3/mod_A3)*mod_A_int
+                 #-----------------------------------------------
+                 cos = np.cos(angle_int); sin = np.sin(angle_int)
+                 matriz_rotacao = np.array([[cos, -sin], [sin, cos]])
+                 #--------------------------------------------
+                 B4 = matriz_rotacao @ ((A1/mod_A1)*mod_B_int)
+                 B5 = matriz_rotacao @ ((A2/mod_A2)*mod_B_int)
+                 if (n_Lattice == 3):
+                    B6 = matriz_rotacao @ ((A3/mod_A3)*mod_B_int)
+                 #--------------------------------------------------------------------
                  var_A1 = ((mod_A_int -mod_A1)/mod_A1)*100;  var_A1 = round(var_A1, 4)
                  var_B1 = ((mod_B_int -mod_B1)/mod_B1)*100;  var_B1 = round(var_B1, 4)
                  var_A2 = ((mod_A_int -mod_A2)/mod_A2)*100;  var_A2 = round(var_A2, 4)
@@ -1431,12 +1452,13 @@ if (n_test == 1):
                  # Obtenção das Matrizes de Strain para cada rede =====
                  #=====================================================
                  Lattice_A = [ [A1[0], A1[1]], [B1[0], B1[1]] ]
-                 Lattice_B = [ [temp_A2[0], temp_A2[1]], [temp_B2[0], temp_B2[1]] ]
-                 if (n_Lattice == 3):
-                    Lattice_C = [ [temp_A3[0], temp_A3[1]], [temp_B3[0], temp_B3[1]] ]
-                 Lattice_D = [ [A_int[0], A_int[1]], [B_int[0], B_int[1]] ]
-                 #---------------------------------------------------------
+                 Lattice_B = [ [A2[0], A2[1]], [B2[0], B2[1]] ]
+                 if (n_Lattice == 3): Lattice_C = [ [A3[0], A3[1]], [B3[0], B3[1]] ]
+                 Lattice_D = [ [A4[0], A4[1]], [B4[0], B4[1]] ]
+                 Lattice_E = [ [A5[0], A5[1]], [B5[0], B5[1]] ]
+                 if (n_Lattice == 3): Lattice_F = [ [A6[0], A6[1]], [B6[0], B6[1]] ]
                  I = np.eye(2)
+                 #---------------------------------------
                  Lattice_A_inv = np.linalg.inv(Lattice_A)
                  F_A = np.dot(Lattice_D, Lattice_A_inv)
                  MStrain_A = 0.5 * (np.dot(F_A.T, F_A) - I)
@@ -1450,7 +1472,7 @@ if (n_test == 1):
                          if (MStrain_A[aa][bb] == -0.0): MStrain_A[aa][bb] = 0.0
                  #--------------------------------------------------------------
                  Lattice_B_inv = np.linalg.inv(Lattice_B)
-                 F_B = np.dot(Lattice_D, Lattice_B_inv)
+                 F_B = np.dot(Lattice_E, Lattice_B_inv)
                  MStrain_B = 0.5 * (np.dot(F_B.T, F_B) - I)
                  for aa in range(2):
                      for bb in range(2):
@@ -1463,7 +1485,7 @@ if (n_test == 1):
                  #--------------------------------------------------------------
                  if (n_Lattice == 3): 
                     Lattice_C_inv = np.linalg.inv(Lattice_C)
-                    F_C = np.dot(Lattice_D, Lattice_C_inv)
+                    F_C = np.dot(Lattice_F, Lattice_C_inv)
                     MStrain_C = 0.5 * (np.dot(F_C.T, F_C) - I)
                     for aa in range(2):
                         for bb in range(2):
@@ -1516,8 +1538,8 @@ if (n_test == 1):
                  poscar_new.write(f' | {ID_Heteroestrutura} \n')
                  #----------------------------------------------
                  poscar_new.write(f'1.0 \n')
-                 poscar_new.write(f'{A_int[0]} {A_int[1]} 0.0 \n')
-                 poscar_new.write(f'{B_int[0]} {B_int[1]} 0.0 \n')
+                 poscar_new.write(f'{A4[0]} {A4[1]} 0.0 \n')
+                 poscar_new.write(f'{B4[0]} {B4[1]} 0.0 \n')
 
                  VTemp1 = poscar1.readline().split()
                  VTemp2 = poscar2.readline()

{samba_ilum-1.0.0.447 → samba_ilum-1.0.0.449}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.447",
+    version = "1.0.0.449",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",