SAMBA-ilum 1.0.0.483__tar.gz → 1.0.0.484__tar.gz

{samba_ilum-1.0.0.483 → samba_ilum-1.0.0.484}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.483
+Version: 1.0.0.484
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.483 → samba_ilum-1.0.0.484}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.483
+Version: 1.0.0.484
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.483 → samba_ilum-1.0.0.484}/samba_ilum/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.0.0.483'
+version = '1.0.0.484'
 
 print(" ")
 print("=============================================================")

{samba_ilum-1.0.0.483 → samba_ilum-1.0.0.484}/samba_ilum/src/HeteroStructure_Generator.py

@@ -1034,47 +1034,76 @@ if (n_test == 1):
                    # Definir a matriz de transformação 
                    T = np.linalg.inv(np.array([a, b, c]).T)
                    #---------------------------------------------
+
+
+                   #-------------------------------------------------------------------------
+                   # Obtenção das coordenadas do átomo mais próximo da nova origem ----------
+                   #-------------------------------------------------------------------------
                    poscar1 = open(diret + 'POSCAR_Supercell_' + label + '_cartesian.vasp', "r")
-                   poscar2 = open(diret + 'Coord_Supercell_' + label + '.dat', "r")
-                   poscar_new = open(temp_dir + '/temp_' + str(j+1) + '.vasp', "w")
-                   #---------------------------------------------
-                   VTemp = poscar1.readline()
-                   poscar_new.write(f'{VTemp}')
-                   VTemp = poscar1.readline()
-                   poscar_new.write(f'{VTemp}')
+                   #-----------------
+                   for i in range(2): VTemp = poscar1.readline()
                    param = float(VTemp)
-                   #---------------------------------------------
-                   VTemp = poscar1.readline().split(); A = [float(VTemp[0])*param, float(VTemp[1])*param, float(VTemp[2])*param]
-                   VTemp = poscar1.readline().split(); B = [float(VTemp[0])*param, float(VTemp[1])*param, float(VTemp[2])*param]
-                   VTemp = poscar1.readline().split(); C = [float(VTemp[0])*param, float(VTemp[1])*param, float(VTemp[2])*param]  
-                   #----------------------------------------------------------------------
-                   # Obtenção das coordenadas da nova origem do sistema de coordenadas ---
-                   #----------------------------------------------------------------------
+                   #-------------------
+                   for i in range(3):
+                   VTemp = poscar1.readline().split(); A = [float(VTemp[0])*param, float(VTemp[1])*param]
+                   VTemp = poscar1.readline().split(); B = [float(VTemp[0])*param, float(VTemp[1])*param]
+                   VTemp = poscar1.readline().split() 
+                   #----------------------------------------------------
+                   for i in range(2): VTemp = poscar1.readline().split()
+                   passo = 0
+                   for i in range(len(VTemp)): passo += int(VTemp[i])
+                   VTemp = poscar1.readline()
+                   #-------------------------
                    if (orig == 0):
-                      center_x = 0.5*A[0] + 0.5*B[0] + 0.5*C[0]
-                      center_y = 0.5*A[1] + 0.5*B[1] + 0.5*C[1]
+                      center_x = 0.5*A[0] + 0.5*B[0]
+                      center_y = 0.5*A[1] + 0.5*B[1]
                    if (orig == 1):
                       center_x = 0.5*A[0]
                       center_y = 0.5*A[1]
+                   #--------------------- 
+                   temp_d = 1000.0
+                   for i in range(passo):
+                       VTemp = poscar1.readline().split()
+                       #------------------------
+                       coord_x = float(VTemp[0])
+                       coord_y = float(VTemp[1])
+                       #------------------------
+                       dist = ((coord_x -center_x)**2 + (coord_y -center_y)**2)**(0.5)
+                       if (dist <= temp_d):
+                          temp_d = dist 
+                          new_center_x = coord_x; new_center_y = coord_y
+                   #--------------
+                   poscar1.close()
+                   #--------------
+
+
+                   #---------------------------------------------------------------------------
+                   poscar1 = open(diret + 'POSCAR_Supercell_' + label + '_cartesian.vasp', "r")
+                   poscar2 = open(diret + 'Coord_Supercell_' + label + '.dat', "r")
+                   poscar_new = open(temp_dir + '/temp_' + str(j+1) + '.vasp', "w")
                    #---------------------------------------------
+                   for i in range(2):
+                       VTemp = poscar1.readline()
+                       poscar_new.write(f'{VTemp}')
+                   #--------------------------------------------
+                   for i in range(3): VTemp = poscar1.readline()
+                   #--------------------------------------------
                    poscar_new.write(f' {x1:>28,.21f} {y1:>28,.21f} {null:>28,.21f} \n')
                    poscar_new.write(f' {x2:>28,.21f} {y2:>28,.21f} {null:>28,.21f} \n')
                    poscar_new.write(f' {null:>28,.21f} {null:>28,.21f} {d:>28,.21f} \n')
-                   #---------------------------------------------
+                   #--------------------------------------------------------------------
                    VTemp = poscar1.readline()     
-                   poscar_new.write(f'{VTemp}')  # poscar_new.write(f'{s_old}')
-                   #---------------------------------------------
+                   poscar_new.write(f'{VTemp}')
+                   #---------------------------
                    passo = 0
                    VTemp = poscar1.readline().split()
                    for i in range(len(VTemp)):
                        passo += int(VTemp[i]) 
-
                    #--------------
                    poscar1.close()
                    #--------------
 
                    #####################################################################
-
                    poscar_new.write(f'direct \n')
 
                    #----------------------------------------------------------------------------------------------------
@@ -1083,8 +1112,8 @@ if (n_test == 1):
                    #-------------------------------------------------------------------------------------------
                    for i in range(passo):
                        VTemp = poscar2.readline().split()
-                       x = float(VTemp[0]) + center_x
-                       y = float(VTemp[1]) + center_y
+                       x = float(VTemp[0]) + new_center_x
+                       y = float(VTemp[1]) + new_center_y
                        z = float(VTemp[2])
                        l = str(VTemp[4])
     

{samba_ilum-1.0.0.483 → samba_ilum-1.0.0.484}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.483",
+    version = "1.0.0.484",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",