SAMBA-ilum 1.0.0.489__tar.gz → 1.0.0.491__tar.gz

{samba_ilum-1.0.0.489 → samba_ilum-1.0.0.491}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.489
+Version: 1.0.0.491
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.489 → samba_ilum-1.0.0.491}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.489
+Version: 1.0.0.491
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.489 → samba_ilum-1.0.0.491}/samba_ilum/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.0.0.489'
+version = '1.0.0.491'
 
 print(" ")
 print("=============================================================")
@@ -125,7 +125,7 @@ if (tarefa == 1):
    # Checagem da estrutura dos arquivos POSCAR, com relação
    # ao ângulo de rotação em relação ao eixo-z ============
    #=======================================================
-   # exec(open(dir_codes + '/rotation_axis_check.py').read())
+   exec(open(dir_codes + '/rotation_axis_check.py').read())
    #=======================================================
 
 

{samba_ilum-1.0.0.489 → samba_ilum-1.0.0.491}/samba_ilum/src/HeteroStructure_Generator.py

@@ -7,19 +7,19 @@ print("==================================")
 print("")
 
 
-from pymatgen.io.vasp import Poscar
-from pymatgen.core import Structure
-from pymatgen.analysis.structure_matcher import StructureMatcher
-from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
+# from pymatgen.io.vasp import Poscar
+# from pymatgen.core import Structure
+# from pymatgen.analysis.structure_matcher import StructureMatcher
+# from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 #---------------------------------------------------------------
-import numpy as np
+# import numpy as np
 import filecmp
 import hashlib
 import shutil
 import math
 import uuid
-import sys  
-import os
+# import sys  
+# import os
 
 
 #---------------------------------------------
@@ -64,7 +64,10 @@ if (mismatch_type < 0 or mismatch_type > 3): mismatch_type = 0
 fator_n = 1 -(crit_area/100);  fator_p = 1 +(crit_area/100)
 area_unit_cell = [0]*3
 vector_areas = []
-#----------------
+#-----------------
+d_origin_x = [0]*3
+d_origin_y = [0]*3
+#-----------------
 
 
 #---------------------------------------------------
@@ -485,6 +488,9 @@ for k in range(n_Lattice):
         if (dist <= temp_d):
            temp_d = dist 
            new_center_x = coord_x; new_center_y = coord_y; new_center_z = 0.0
+    #----------------------------------
+    d_origin_x[k] = (center_x -coord_x)
+    d_origin_y[k] = (center_y -coord_y)
     #-------------
     poscar.close()
     #-------------
@@ -704,9 +710,9 @@ for i in range(len(formula)):
     if (i < (len(formula) -1)): formula_bilayer += '+'
 
 
-#=====================================================   # ??????????????????????????????????????????????????????????????????????????????????????
-# Analisando todos os possíveis casamentos de Rede ===   # ????????????????? Faz sentido este trecho de script, pq estes arquivos existem apenas 
-#=====================================================   # ????????????????? se uma rede tiver sido grava neles, logo sempre serão > 0
+#=====================================================
+# Analisando todos os possíveis casamentos de Rede ===
+#=====================================================
 for k in range(n_Lattice):
    files = os.listdir(diret + 'cells_Lattice' + str(k+1))
    for s in range(len(files)):
@@ -832,12 +838,12 @@ for s in range(len(files)):
                               Structures.write(f'0.0 0.0 0.0 0.0 \n')
                               #======================================
                            if (n_Lattice == 3):
-                              #====================================================================================================================
-                              Structures.write(f'{A1x[i]:>14,.9f} {A1y[i]:>14,.9f} {dA1[i]} {B1x[i]:>14,.9f} {B1y[i]:>14,.9f} {dB1[i]} {ang1[i]} ')
-                              Structures.write(f'{A2x[j]:>14,.9f} {A2y[j]:>14,.9f} {dA2[j]} {B2x[j]:>14,.9f} {B2y[j]:>14,.9f} {dB2[j]} {ang2[j]} ')
-                              Structures.write(f'{MT1_00[i]} {MT1_01[i]} {MT1_10[i]} {MT1_11[i]} ')
-                              Structures.write(f'{MT2_00[j]} {MT2_01[j]} {MT2_10[j]} {MT2_11[j]} \n')
-                              #======================================================================
+                              #====================================================================================================================  #?????????????????????????????
+                              Structures.write(f'{A1x[i]:>14,.9f} {A1y[i]:>14,.9f} {dA1[i]} {B1x[i]:>14,.9f} {B1y[i]:>14,.9f} {dB1[i]} {ang1[i]} ')  #?????????????????????????????
+                              Structures.write(f'{A2x[j]:>14,.9f} {A2y[j]:>14,.9f} {dA2[j]} {B2x[j]:>14,.9f} {B2y[j]:>14,.9f} {dB2[j]} {ang2[j]} ')  #?????????????????????????????
+                              Structures.write(f'{MT1_00[i]} {MT1_01[i]} {MT1_10[i]} {MT1_11[i]} ')                                                  #?????????????????????????????
+                              Structures.write(f'{MT2_00[j]} {MT2_01[j]} {MT2_10[j]} {MT2_11[j]} \n')                                                #?????????????????????????????
+                              #======================================================================                                                #?????????????????????????????
        #-----------------
        Structures.close()
        #-----------------
@@ -1042,21 +1048,19 @@ if (n_test == 1):
                        VTemp = poscar1.readline()
                        poscar_new.write(f'{VTemp}')
                    #---------------------------------------------
-                   for i in range(3):
-                       VTemp = poscar1.readline()
+                   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()
                    #--------------
@@ -1071,8 +1075,8 @@ if (n_test == 1):
                    #-------------------------------------------------------------------------------------------
                    for i in range(passo):
                        VTemp = poscar2.readline().split()
-                       x = float(VTemp[0])
-                       y = float(VTemp[1])
+                       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])
     

{samba_ilum-1.0.0.489 → samba_ilum-1.0.0.491}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.489",
+    version = "1.0.0.491",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",