updates

WMD-group · Sep 5, 2023 · 8df672b · 8df672b
1 parent 7055f27
commit 8df672b
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Showing 2 changed files with 20 additions and 20 deletions.
diff --git a/macrodensity/density.py b/macrodensity/density.py
@@ -243,23 +243,23 @@ def spherical_average(
         resolution_x = vector_a/NGX
         resolution_y = vector_b/NGY
         resolution_z = vector_c/NGZ
-        grid_pot, electrons = density_2_grid(cube_pot, NGX, NGY, NGZ, type="CUBE")
+        grid_pot, electrons = density_2_grid(cube_pot, NGX, NGY, NGZ, config="CUBE")
     elif 'vasp' in input_file or 'LOCPOT' in input_file or 'CHGCAR' in input_file:
         vasp_pot, NGX, NGY, NGZ, lattice = read_vasp_density(input_file)
         vector_a,vector_b,vector_c,av,bv,cv = matrix_2_abc(lattice)
         resolution_x = vector_a/NGX
         resolution_y = vector_b/NGY
         resolution_z = vector_c/NGZ
-        grid_pot, electrons = density_2_grid(vasp_pot, NGX, NGY, NGZ, type="VASP")
+        grid_pot, electrons = density_2_grid(vasp_pot, NGX, NGY, NGZ, config="VASP")
     elif 'gulp' in input_file or '.out' in input_file: 
         gulp_pot, NGX, NGY, NGZ, lattice = read_gulp_density(input_file)
         vector_a,vector_b,vector_c,av,bv,cv = matrix_2_abc(lattice)
         resolution_x = vector_a/NGX
         resolution_y = vector_b/NGY
         resolution_z = vector_c/NGZ
-        grid_pot, electrons = density_2_grid(gulp_pot, NGX, NGY, NGZ, type="GULP")
+        grid_pot, electrons = density_2_grid(gulp_pot, NGX, NGY, NGZ, config="GULP")
     else:
-        raise ValueError("Invalid input file. File must be in VASP, GULP, or CUBE type.")
+        raise ValueError("Invalid input file. File must be in VASP, GULP, or CUBE configuration.")
     cube = cube_size
     origin = cube_origin
     travelled = [0,0,0]
@@ -392,7 +392,7 @@ def density_2_grid(
     nz: int, 
     charge: bool=False, 
     volume: float=1, 
-    type: str = 'VASP'
+    config: str = 'VASP'
 ) -> tuple:
     """
     Convert density data to a 3D grid.
@@ -412,7 +412,7 @@ def density_2_grid(
         volume (float, optional): volume of the grid cell. 
         Used to convert charge density to electrons. Default is 1.
 
-        type (str, optional): type of the density data (e.g., 'VASP', 'GULP'). 
+        config (str, optional): config of the density data (e.g., 'VASP', 'GULP'). 
         Default is 'VASP'.
 
     Returns:
@@ -434,15 +434,15 @@ def density_2_grid(
     l = 0
     Potential_grid = np.zeros(shape=(nx, ny, nz))
 
-    if type.lower() == "gulp":
+    if config.lower() == "gulp":
         for k in range(nx):
             for j in range(ny):
                 for i in range(nz):
                     Potential_grid[k,j,i] = density[l]
                     l = l + 1
         return Potential_grid
 
-    elif type.lower() == "vasp":
+    elif config.lower() == "vasp":
         total_electrons = 0
         for k in range(nz):
             for j in range(ny):
@@ -461,7 +461,7 @@ def density_2_grid(
         return Potential_grid, total_electrons
 
     else:
-        raise ValueError("Invalid type. type must be 'VASP' or 'GULP'.")
+        raise ValueError("Invalid config. config must be 'VASP' or 'GULP'.")
 
 
 def planar_average_charge(

diff --git a/macrodensity/plotting.py b/macrodensity/plotting.py
@@ -1,4 +1,4 @@
-"""macrodensity.plotting contains different types of plotting functions such as band
+"""macrodensity.plotting contains different configs of plotting functions such as band
 alignment diagrams and potentials at different grid points."""
 
 from __future__ import division, print_function
@@ -366,7 +366,7 @@ def plot_on_site_potential(
         resolution_y = vector_b / NGY
         resolution_z = vector_c / NGZ
         grid_pot, electrons = density_2_grid(
-            vasp_pot, NGX, NGY, NGZ, type="VASP"
+            vasp_pot, NGX, NGY, NGZ, config="VASP"
         )
     elif "cube" in potential_file:
         grid_pot, atoms = cube.read_cube_data(potential_file)
@@ -385,7 +385,7 @@ def plot_on_site_potential(
         resolution_x = vector_a / NGX
         resolution_y = vector_b / NGY
         resolution_z = vector_c / NGZ
-        grid_pot = density_2_grid(gulp_pot, NGX, NGY, NGZ, type="GULP")
+        grid_pot = density_2_grid(gulp_pot, NGX, NGY, NGZ, config="GULP")
     else:
         raise ValueError(f"File {potential_file} not recognised!")
 
@@ -445,7 +445,7 @@ def plot_planar_average(
     new_resolution: int = 3000,
 ) -> tuple:
     """Calculate planar and macroscopic averages of potential data from different
-    filetypes like gulp, cube, and vasp.
+    fileconfigs like gulp, cube, and vasp.
 
     Args:
         lattice_vector (float): The lattice vector value.
@@ -529,11 +529,11 @@ def _save_df(planar, macro, output_file, interpolated_potential=None):
         resolution_x = vector_a / NGX
         resolution_y = vector_b / NGY
         resolution_z = vector_c / NGZ
-        # TODO: Update type parameter in density_2_grid to be consistent with
+        # TODO: Update config parameter in density_2_grid to be consistent with
         # code naming in other functions (e.g. if here we use GULP to refer to GULP,
         # should do the same in other functions)
-        # Also use lower case for type variable following python conventions (eg type -> type)
-        grid_pot = density_2_grid(pot, NGX, NGY, NGZ, type="GULP")
+        # Also use lower case for config variable following python conventions (eg config -> config)
+        grid_pot = density_2_grid(pot, NGX, NGY, NGZ, config="GULP")
 
         ## POTENTIAL PLANAR AVERAGE
         planar = planar_average(grid_pot, NGX, NGY, NGZ, axis=axis)
@@ -564,7 +564,7 @@ def _save_df(planar, macro, output_file, interpolated_potential=None):
         resolution_x = vector_a / NGX
         resolution_y = vector_b / NGY
         resolution_z = vector_c / NGZ
-        grid_pot, electrons = density_2_grid(pot, NGX, NGY, NGZ, type="VASP")
+        grid_pot, electrons = density_2_grid(pot, NGX, NGY, NGZ, config="VASP")
 
         ## PLANAR AVERAGE
         planar = planar_average(grid_pot, NGX, NGY, NGZ, axis=axis)
@@ -639,7 +639,7 @@ def plot_field_at_point(
     resolution_y = vector_b / NGY
     resolution_z = vector_c / NGZ
     grid_pot, electrons = density_2_grid(
-        vasp_pot, NGX, NGY, NGZ, type="VASP"
+        vasp_pot, NGX, NGY, NGZ, config="VASP"
     )
     ## Get the gradiens (Field), if required.
     ## Comment out if not required, due to compuational expense.
@@ -751,7 +751,7 @@ def plot_plane_field(
     resolution_y = vector_b / NGY
     resolution_z = vector_c / NGZ
     grid_pot, electrons = density_2_grid(
-        vasp_pot, NGX, NGY, NGZ, type="VASP"
+        vasp_pot, NGX, NGY, NGZ, config="VASP"
     )
     ## Get the gradiens (Field), if required.
     ## Comment out if not required, due to compuational expense.
@@ -829,7 +829,7 @@ def plot_active_plane(
     resolution_y = vector_b / NGY
     resolution_z = vector_c / NGZ
     grid_pot, electrons = density_2_grid(
-        vasp_pot, NGX, NGY, NGZ, type="VASP"
+        vasp_pot, NGX, NGY, NGZ, config="VASP"
     )
 
     potential_variance = np.var(grid_pot)