rewriting planar_average_charge code

WMD-group · Aug 8, 2023 · 5e22c26 · 5e22c26
1 parent 1e60ebe
commit 5e22c26
Show file tree

Hide file tree

Showing 2 changed files with 18 additions and 11 deletions.
diff --git a/docs/doctests/TEST.ipynb b/docs/doctests/TEST.ipynb
@@ -1108,7 +1108,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 1,
+   "execution_count": 2,
    "metadata": {},
    "outputs": [
     {
@@ -1118,19 +1118,22 @@
       "Reading header information...\n",
       "Reading 3D data using Pandas...\n",
       "Average of the potential =  8.000000069794417\n",
-      "Total electrons:  8.000000069794574\n"
+      "Total electrons:  8.000000069794574\n",
+      "[2.715 2.715 0.   ]\n",
+      "[0.    2.715 2.715]\n",
+      "[2.715 0.    2.715]\n"
      ]
     },
     {
-     "ename": "IndexError",
-     "evalue": "list index out of range",
+     "ename": "ValueError",
+     "evalue": "Invalid vector coefficients. Cannot determine plane direction.",
      "output_type": "error",
      "traceback": [
       "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
-      "\u001b[0;31mIndexError\u001b[0m                                Traceback (most recent call last)",
-      "Cell \u001b[0;32mIn[1], line 34\u001b[0m\n\u001b[1;32m     30\u001b[0m Vector_A \u001b[39m=\u001b[39m [vec_a,vec_b,vec_c]\n\u001b[1;32m     31\u001b[0m \u001b[39m##----------------------------------------------------------------------------------\u001b[39;00m\n\u001b[1;32m     32\u001b[0m \u001b[39m## CONVERT TO PLANAR DENSITIES\u001b[39;00m\n\u001b[1;32m     33\u001b[0m \u001b[39m##----------------------------------------------------------------------------------\u001b[39;00m\n\u001b[0;32m---> 34\u001b[0m slab \u001b[39m=\u001b[39m pot\u001b[39m.\u001b[39mplanar_average_charge(grid_pot_slab,NGX,NGY,NGZ,Vector_A) \u001b[39m#(POINT: no such function called planar_average_charge, only planar_average)\u001b[39;00m\n\u001b[1;32m     35\u001b[0m slab \u001b[39m=\u001b[39m pot\u001b[39m.\u001b[39madd_abscissa(slab,np\u001b[39m.\u001b[39mlinalg\u001b[39m.\u001b[39mnorm(Vector_A[absc_1]))\n\u001b[1;32m     36\u001b[0m np\u001b[39m.\u001b[39msavetxt(\u001b[39m'\u001b[39m\u001b[39mSlab.dat\u001b[39m\u001b[39m'\u001b[39m,slab)\n",
-      "File \u001b[0;32m~/Downloads/MacroDensity/macrodensity/density.py:1015\u001b[0m, in \u001b[0;36mplanar_average_charge\u001b[0;34m(grid, nx, ny, nz, vector)\u001b[0m\n\u001b[1;32m   1013\u001b[0m a, b \u001b[39m=\u001b[39m \u001b[39m0\u001b[39m, \u001b[39m0\u001b[39m\n\u001b[1;32m   1014\u001b[0m axis \u001b[39m=\u001b[39m \u001b[39m\"\u001b[39m\u001b[39m\"\u001b[39m\n\u001b[0;32m-> 1015\u001b[0m a_vec, b_vec, c_vec, d_vec \u001b[39m=\u001b[39m vector[\u001b[39m0\u001b[39m], vector[\u001b[39m1\u001b[39m], vector[\u001b[39m2\u001b[39m], vector[\u001b[39m3\u001b[39m]\n\u001b[1;32m   1017\u001b[0m \u001b[39mif\u001b[39;00m (a_vec \u001b[39m==\u001b[39m \u001b[39m0\u001b[39m)\u001b[39m.\u001b[39mall() \u001b[39mand\u001b[39;00m (b_vec \u001b[39m==\u001b[39m \u001b[39m0\u001b[39m)\u001b[39m.\u001b[39mall():\n\u001b[1;32m   1018\u001b[0m     a, b \u001b[39m=\u001b[39m nx, ny\n",
-      "\u001b[0;31mIndexError\u001b[0m: list index out of range"
+      "\u001b[0;31mValueError\u001b[0m                                Traceback (most recent call last)",
+      "Cell \u001b[0;32mIn[2], line 34\u001b[0m\n\u001b[1;32m     30\u001b[0m Vector_A \u001b[39m=\u001b[39m [vec_a,vec_b,vec_c]\n\u001b[1;32m     31\u001b[0m \u001b[39m##----------------------------------------------------------------------------------\u001b[39;00m\n\u001b[1;32m     32\u001b[0m \u001b[39m## CONVERT TO PLANAR DENSITIES\u001b[39;00m\n\u001b[1;32m     33\u001b[0m \u001b[39m##----------------------------------------------------------------------------------\u001b[39;00m\n\u001b[0;32m---> 34\u001b[0m slab \u001b[39m=\u001b[39m pot\u001b[39m.\u001b[39mplanar_average_charge(grid_pot_slab,NGX,NGY,NGZ,Vector_A) \u001b[39m#(POINT: no such function called planar_average_charge, only planar_average)\u001b[39;00m\n\u001b[1;32m     35\u001b[0m slab \u001b[39m=\u001b[39m pot\u001b[39m.\u001b[39madd_abscissa(slab,np\u001b[39m.\u001b[39mlinalg\u001b[39m.\u001b[39mnorm(Vector_A[absc_1]))\n\u001b[1;32m     36\u001b[0m np\u001b[39m.\u001b[39msavetxt(\u001b[39m'\u001b[39m\u001b[39mSlab.dat\u001b[39m\u001b[39m'\u001b[39m,slab)\n",
+      "File \u001b[0;32m~/Downloads/MacroDensity/macrodensity/density.py:1034\u001b[0m, in \u001b[0;36mplanar_average_charge\u001b[0;34m(grid, nx, ny, nz, vector)\u001b[0m\n\u001b[1;32m   1032\u001b[0m     c \u001b[39m=\u001b[39m \u001b[39m0\u001b[39m\n\u001b[1;32m   1033\u001b[0m \u001b[39melse\u001b[39;00m:\n\u001b[0;32m-> 1034\u001b[0m     \u001b[39mraise\u001b[39;00m \u001b[39mValueError\u001b[39;00m(\u001b[39m\"\u001b[39m\u001b[39mInvalid vector coefficients. Cannot determine plane direction.\u001b[39m\u001b[39m\"\u001b[39m)\n\u001b[1;32m   1036\u001b[0m average_charge \u001b[39m=\u001b[39m planar_average(grid, a, b, c, axis)\n\u001b[1;32m   1038\u001b[0m \u001b[39mreturn\u001b[39;00m average_charge\n",
+      "\u001b[0;31mValueError\u001b[0m: Invalid vector coefficients. Cannot determine plane direction."
      ]
     }
    ],

diff --git a/macrodensity/density.py b/macrodensity/density.py
@@ -1014,18 +1014,22 @@ def planar_average_charge(grid: np.ndarray,nx: int,ny: int,nz: int,vector: np.nd
     axis = ""
     a_vec, b_vec, c_vec = vector[0], vector[1], vector[2]
 
+    print(a_vec)
+    print(b_vec)
+    print(c_vec)
+
     if (a_vec == 0).all() and (b_vec == 0).all():
         a, b = nx, ny
         axis = 'z'
-        c = int(c_vec[2]) - 1
+        c = 0
     elif (a_vec == 0).all() and (c_vec == 0).all():
         a, b = nx, nz
         axis = 'y'
-        c = int(b_vec[1]) - 1
+        c = 0
     elif (b_vec == 0).all() and (c_vec == 0).all():
         a, b = ny, nz
         axis = 'x'
-        c = int(a_vec[0]) - 1
+        c = 0
     else:
         raise ValueError("Invalid vector coefficients. Cannot determine plane direction.")