Surface Charge Script

scripts/ReadMe.md

@@ -44,6 +44,10 @@ This folder contains scripts submitted by users or CCDC scientists for anyone to
 
 - Calculates the simulated BFDH particle rugosity weighted by facet area.
 
+## Surface Charge
+
+- Calculates the surface charge for a given structure and surface terminations. Runs both from CMD and Mercury.
+
 ## Tips
 
 A section for top tips in using the repository and GitHub.

scripts/surface_charge/ReadMe.md

@@ -0,0 +1,50 @@
+# Surface Charge Calculator
+
+## Summary
+
+This tool returns the total surface charges for a given structure and list of supplied hkl indices and offsets.
+The script provides a GUI that can be used from Mercury or from the command line.
+
+The output is an HTML file with a table for all the selected surfaces and their associated charges, projected surface areas, and normalised surface charges (surface charge per projected area).
+
+Charges are currently calculated using the Gasteiger charge model. Further development could be made to use user derived charges. Please let us know if that is of interest: [support@ccdc.cam.ac.uk](support@ccdc.cam.ac.uk).
+
+Example Output:
+
+![Example Output](assets/example_output.png)
+
+> **Note** - When comparing charges for non-CSD structures and structures from mol2 files the values might be different as the bonding might not be the same. When importing a mol2 file the bonding and charges may have to be calculated on the fly, whereas this information is assigned for CSD entries.
+
+## Requirements
+
+- Requires a minimum of CSD 2022.2
+
+## Licensing Requirements
+
+- CSD-Particle Licence
+
+## Instructions for use
+
+- To Run from command line:
+
+```commandline
+# With an activated environment
+> python surface_charge.py
+```
+
+- To run from mercury:
+Add the folder containing the script to your Python API menu. Mercury -> CSD Python API-> Options -> Add Location. Then select the `surface_charge.py` script from the drop down menu
+![Adding_Locations](assets/adding_location.png)
+![Selecting Scripts](assets/selecting_script.png)
+
+Running from either the command line or Mercury will show the same interface allowing you to select a refcode from the CSD or input a mol2 file directly.
+
+Example Input:
+
+![Example Input](assets/example_input.png)
+
+## Author
+
+Alex Moldovan (2024)
+
+> For feedback or to report any issues please contact [support@ccdc.cam.ac.uk](mailto:support@ccdc.cam.ac.uk)

scripts/surface_charge/surface_charge.py

@@ -0,0 +1,270 @@
+#
+# This script can be used for any purpose without limitation subject to the
+# conditions at http://www.ccdc.cam.ac.uk/Community/Pages/Licences/v2.aspx
+#
+# This permission notice and the following statement of attribution must be
+# included in all copies or substantial portions of this script.
+#
+# The following line states a licence feature that is required to show this script in Mercury and Hermes script menus.
+# Created 18/08/2024 by Alex Moldovan (https://orcid.org/0000-0003-2776-3879)
+
+
+import os
+import sys
+import tkinter as tk
+from tkinter import ttk, messagebox, filedialog
+
+from ccdc.utilities import ApplicationInterface
+
+from surface_charge_calculator import SurfaceChargeController
+
+
+class SurfaceChargeGUI:
+    def __init__(self, initial_file_path=None):
+        self.root = tk.Tk()
+        self.root.title("Surface Charge Calculator")
+        try:
+            photo = tk.PhotoImage(file=os.path.join(os.path.dirname(__file__), 'assets/csd-python-api-logo.png'))
+            self.root.wm_iconphoto(False, photo)
+        except FileNotFoundError:
+            print("Could not find icon file for app.")
+        except Exception as e:
+            print("Unable to load icon")
+            print(e)  # This doesn't seem to work with X11 port forwarding 🤷‍♀️
+        # Disable window resizing
+        self.root.resizable(False, False)
+
+        self.initial_file_path = initial_file_path
+        self.create_string_file_inputs()
+        self.create_input_fields()
+        self.create_buttons()
+        self.create_treeview()
+        self.create_directory_selection()
+        self.configure_grid()  # Ensure grid configuration
+        if self.initial_file_path:
+            self.handle_initial_file_path(self.initial_file_path)
+
+    def handle_initial_file_path(self, file_path):
+        """Handles the initial file path by disabling the input fields and setting the file path."""
+        self.file_var.set(file_path)  # Set the provided file path
+        self.string_var.set("")  # Clear the string input
+
+        # Disable the input fields
+        self.string_entry.config(state='disabled')
+        self.file_entry.config(state='readonly')
+        self.browse_button.config(state='disabled')
+
+    def configure_grid(self):
+        self.root.grid_rowconfigure(8, weight=1)
+        self.root.grid_rowconfigure(9, weight=0)
+        self.root.grid_rowconfigure(10, weight=0)
+
+        self.root.grid_columnconfigure(0, weight=1)
+        self.root.grid_columnconfigure(1, weight=1)
+        self.root.grid_columnconfigure(2, weight=1)
+        self.root.grid_columnconfigure(3, weight=1)
+        self.root.grid_columnconfigure(4, weight=1)
+        self.root.grid_columnconfigure(5, weight=1)
+        self.root.grid_columnconfigure(6, weight=1)
+        self.root.grid_columnconfigure(7, weight=1)
+
+    def create_string_file_inputs(self):
+        tk.Label(self.root, text="Structure").grid(row=0, column=0, columnspan=2, sticky='w')
+
+        tk.Label(self.root, text="Refcode:").grid(row=1, column=0, padx=5, pady=5, sticky='e')
+        self.string_var = tk.StringVar()
+        self.string_entry = tk.Entry(self.root, textvariable=self.string_var, validate="key",
+                                     validatecommand=(self.root.register(self.on_string_input), "%P"))
+        self.string_entry.grid(row=1, column=1, padx=5, pady=5, columnspan=2, sticky='ew')
+
+        tk.Label(self.root, text="Select File:").grid(row=2, column=0, padx=5, pady=5, sticky='e')
+        self.file_var = tk.StringVar()
+        self.file_entry = tk.Entry(self.root, textvariable=self.file_var, state='readonly')
+        self.file_entry.grid(row=2, column=1, padx=5, pady=5, columnspan=2, sticky='ew')
+        self.browse_button = tk.Button(self.root, text="Browse", command=self.browse_file)
+        self.browse_button.grid(row=2, column=3, padx=5, pady=5, sticky='ew')
+
+    def on_string_input(self, input_value):
+        if input_value.strip():
+            self.browse_button.config(state='disabled')
+        else:
+            self.browse_button.config(state='normal')
+        return True
+
+    def create_input_fields(self):
+        tk.Label(self.root, text="Select hkl and offset").grid(row=3, column=0, columnspan=2, sticky='w')
+
+        input_frame = tk.Frame(self.root)
+        input_frame.grid(row=4, column=0, columnspan=8, padx=5, pady=5, sticky='ew')
+
+        input_frame.grid_columnconfigure(0, weight=1)
+        input_frame.grid_columnconfigure(1, weight=1)
+        input_frame.grid_columnconfigure(2, weight=1)
+        input_frame.grid_columnconfigure(3, weight=1)
+        input_frame.grid_columnconfigure(4, weight=1)
+        input_frame.grid_columnconfigure(5, weight=1)
+        input_frame.grid_columnconfigure(6, weight=1)
+        input_frame.grid_columnconfigure(7, weight=1)
+
+        tk.Label(input_frame, text="h:").grid(row=0, column=0, padx=2, pady=5, sticky='e')
+        tk.Label(input_frame, text="k:").grid(row=0, column=2, padx=2, pady=5, sticky='e')
+        tk.Label(input_frame, text="l:").grid(row=0, column=4, padx=2, pady=5, sticky='e')
+        tk.Label(input_frame, text="offset:").grid(row=0, column=6, padx=2, pady=5, sticky='e')
+
+        self.h_var = tk.IntVar()
+        self.spin_h = tk.Spinbox(input_frame, from_=-9, to=9, width=2, textvariable=self.h_var)
+        self.spin_h.grid(row=0, column=1, padx=2, pady=5, sticky='ew')
+
+        self.k_var = tk.IntVar()
+        self.spin_k = tk.Spinbox(input_frame, from_=-9, to=9, width=2, textvariable=self.k_var)
+        self.spin_k.grid(row=0, column=3, padx=2, pady=5, sticky='ew')
+
+        self.l_var = tk.IntVar()
+        self.spin_z = tk.Spinbox(input_frame, from_=-9, to=9, width=2, textvariable=self.l_var)
+        self.spin_z.grid(row=0, column=5, padx=2, pady=5, sticky='ew')
+
+        self.offset_var = tk.DoubleVar()
+        self.entry_offset = tk.Entry(input_frame, width=10, textvariable=self.offset_var)
+        self.entry_offset.grid(row=0, column=7, padx=2, pady=5, sticky='ew')
+
+    def create_buttons(self):
+        self.add_button = tk.Button(self.root, text="Add Surface", command=self.add_combination)
+        self.add_button.grid(row=5, column=0, columnspan=2, pady=10, sticky='ew')
+
+        self.delete_button = tk.Button(self.root, text="Delete Selected", command=self.delete_combination)
+        self.delete_button.grid(row=5, column=2, pady=5, sticky='ew')
+
+        self.reset_button = tk.Button(self.root, text="Reset Fields", command=self.reset_fields)
+        self.reset_button.grid(row=5, column=3, pady=5, sticky='ew')
+
+        self.create_directory_selection()
+
+    def create_directory_selection(self):
+        tk.Label(self.root, text="Output Directory:").grid(row=9, column=0, padx=5, pady=5, sticky='e')
+
+        self.dir_var = tk.StringVar(value=os.getcwd())  # Default to current working directory
+        self.dir_entry = tk.Entry(self.root, textvariable=self.dir_var, state='readonly', width=50)
+        self.dir_entry.grid(row=9, column=1, padx=5, pady=5, columnspan=3, sticky='ew')
+
+        self.browse_dir_button = tk.Button(self.root, text="Browse", command=self.select_directory)
+        self.browse_dir_button.grid(row=9, column=4, padx=5, pady=5, sticky='ew')
+
+        self.calculate_button = tk.Button(self.root, text="Calculate", command=self.calculate)
+        self.calculate_button.grid(row=10, column=0, columnspan=5, pady=10, sticky='ew')
+
+    def select_directory(self):
+        selected_dir = filedialog.askdirectory(initialdir=self.dir_var.get(), title="Select Output Directory")
+        if selected_dir:
+            self.dir_var.set(selected_dir)
+
+    def create_treeview(self):
+
+        tk.Label(self.root, text="Current Selections").grid(row=7, column=0, padx=5, pady=5, columnspan=8,
+                                                            sticky='w')
+        self.combination_tree = ttk.Treeview(self.root, columns=("h", "k", "l", "Offset"), show='headings')
+        self.combination_tree.grid(row=8, column=0, columnspan=8, padx=10, pady=10, sticky='nsew')
+
+        self.combination_tree.heading("h", text="h")
+        self.combination_tree.heading("k", text="k")
+        self.combination_tree.heading("l", text="l")
+        self.combination_tree.heading("Offset", text="Offset")
+
+        self.combination_tree.column("h", width=50, anchor=tk.CENTER)
+        self.combination_tree.column("k", width=50, anchor=tk.CENTER)
+        self.combination_tree.column("l", width=50, anchor=tk.CENTER)
+        self.combination_tree.column("Offset", width=100, anchor=tk.CENTER)
+
+    def browse_file(self):
+        file_path = filedialog.askopenfilename(filetypes=[("mol2 files", "*.mol2")])
+        if file_path:
+            self.file_var.set(file_path)
+
+    def add_combination(self):
+        try:
+            h = self.h_var.get()
+            k = self.k_var.get()
+            l = self.l_var.get()
+            if (h, k, l) == (0, 0, 0):
+                messagebox.showerror("Invalid input", "Please enter valid integers for h, k, l and a float for offset.")
+                return
+            offset = self.offset_var.get()
+            combination = (h, k, l, offset)
+            if not self.is_duplicate(combination):
+                self.combination_tree.insert('', tk.END, values=combination)
+            else:
+                messagebox.showwarning("Duplicate Entry", "This hkl and offset already exists.")
+        except tk.TclError:
+            messagebox.showerror("Invalid input", "Please enter valid integers for h, k, l and a float for offset.")
+
+    def is_duplicate(self, combination):
+        combination_converted = tuple((str(i) for i in combination))
+        for row_id in self.combination_tree.get_children():
+            row_values = self.combination_tree.item(row_id, 'values')
+            if tuple(row_values) == combination_converted:
+                return True
+        return False
+
+    def delete_combination(self):
+        selected_item = self.combination_tree.selection()
+        if selected_item:
+            self.combination_tree.delete(selected_item)
+        else:
+            messagebox.showwarning("No selection", "Please select a surface to delete.")
+
+    def reset_fields(self):
+        self.h_var.set(0)
+        self.k_var.set(0)
+        self.l_var.set(0)
+        self.offset_var.set(0.0)
+        self.string_var.set("")
+        self.file_var.set("")
+        self.browse_button.config(state='normal')
+
+    def calculate(self):
+        string_input = self.string_var.get().strip()
+        file_input = self.file_var.get().strip()
+        if not (string_input or file_input):
+            tk.messagebox.showerror("Input Error", "Please provide a refcode or select a file.")
+            return
+
+        if not self.combination_tree.get_children():
+            tk.messagebox.showerror("Selection Error", "There must be at least one surface in the list.")
+            return
+
+        items = self.combination_tree.get_children()
+        data = []
+        for item in items:
+            values = self.combination_tree.item(item, 'values')
+            try:
+                h = int(values[0])
+                k = int(values[1])
+                l = int(values[2])
+                offset = float(values[3])
+                data.append((h, k, l, offset))
+            except ValueError as e:
+                print(f"Error converting data: {e}")
+                continue
+        if string_input:
+            input_string = string_input  # Use string input if available
+        elif file_input:
+            input_string = file_input
+
+        output_dir = self.dir_var.get()
+
+        surface_charge_controller = SurfaceChargeController(structure=input_string, output_directory=output_dir,
+                                                            hkl_and_offsets=data)
+        surface_charge_controller.calculate_surface_charge()
+        surface_charge_controller.make_report()
+        self.root.destroy()
+
+
+if __name__ == "__main__":
+    if len(sys.argv) > 3 and sys.argv[3].endswith(".m2a"):
+        mercury = ApplicationInterface()
+        run_from_mercury = True
+        input_structure = mercury.input_mol2_file
+        app = SurfaceChargeGUI(initial_file_path=input_structure)
+        app.root.mainloop()
+    else:
+        app = SurfaceChargeGUI()
+        app.root.mainloop()