Version 2.3.0

Merged pull request for non-integer hkl option on SF and electron form factors.
Thanks Prestipino!
Added menu with various options to GUI.
Updated docs and examples.
Added periodic_table.py GUI element

Dans_Diffraction/__init__.py

@@ -121,7 +121,7 @@
 
 
 __version__ = '2.3.0'
-__date__ = '08/05/23'
+__date__ = '16/05/23'
 
 
 # Build

Dans_Diffraction/tkgui/__init__.py

@@ -10,8 +10,8 @@
 Diamond
 2019
 
-Version 2.3.0
-Last updated: 26/01/21
+Version 2.4.0
+Last updated: 16/05/23
 
 Version History:
 10/11/17 0.1    Program created
@@ -24,11 +24,12 @@
 15/10/20 2.2.1  Slight correction to SymmetryGui - no longer adds 'm' to labels
 21/01/21 2.2.2  Added 'xray dispersion' scattering option
 26/01/21 2.3.0  Refactored properites into new file, added x-ray interactions GUI
+16/05/23 2.4.0  Added periodic_table.py and added menu items to CrystalGUI. Changed default fonts and colours
 
 @author: DGPorter
 """
 
 from .crystal import CrystalGui
 
-__version__ = '2.3.0'
-__date__ = '26/01/20'
+__version__ = '2.4.0'
+__date__ = '16/05/23'

Dans_Diffraction/tkgui/basic_widgets.py

@@ -13,20 +13,20 @@
     from tkinter import messagebox
 
 # Fonts
-TF = ["Times", 12]
-BF = ["Times", 14]
-SF = ["Times New Roman", 14]
-LF = ["Times", 14]
+TF = ['Palatino', 12]  # ["Times", 12]
+BF = ['Palatino', 14]  # ["Times", 14]
+SF = ['Palatino', 14]  # ["Times New Roman", 14]
+LF = ['Palatino', 14]  # ["Times", 14]
 MF = ["Courier", 8]  # fixed distance format
 HF = ['Courier',12]
 TTF = ("Helvetica", 10, "bold italic")
 # Colours - background
-bkg = 'snow'
-ety = 'white'
-btn = 'azure' #'light slate blue'
-opt = 'azure' #'light slate blue'
-btn2 = 'gold'
-TTBG = 'light grey'
+bkg = 'snow'  # background colour
+ety = 'white'  # entry box
+btn = 'azure'  # buttons 'light slate blue'
+opt = 'azure'  # option background  'light slate blue'
+btn2 = 'gold'  # main button
+TTBG = 'light grey'  # Title background
 # Colours - active
 btn_active = 'grey'
 opt_active = 'grey'

Dans_Diffraction/tkgui/crystal.py

@@ -3,7 +3,7 @@
 """
 
 import sys, os
-import matplotlib.pyplot as plt # Plotting
+import matplotlib.pyplot as plt  # Plotting
 import numpy as np
 
 
@@ -30,6 +30,7 @@
 from .multi_crystal import MultiCrystalGui
 from .multiple_scattering import MultipleScatteringGui
 from .tensor_scattering import TensorScatteringGui
+from .periodic_table import PeriodTableGui
 
 
 class CrystalGui:
@@ -70,11 +71,16 @@ def __init__(self, xtl=None):
                 'All Atom Sites': self.menu_info_structure,
                 'Properties': self.menu_info_properties,
                 'Show CIF': self.menu_info_cif,
+            },
+            'Element Info': {
                 'Element Info': self.menu_info_elements,
+                'Periodic Table': self.menu_info_table,
             },
             'Help': {
                 'Help': popup_help,
                 'Examples': self.menu_examples,
+                'Activate FDMNES option': self.menu_start_fdmnes,
+                'Analyse FDMNES data': self.menu_analyse_fdmnes,
                 'Documentation': menu_docs,
                 'GitHub Page': menu_github,
                 'About': popup_about,
@@ -230,9 +236,14 @@ def menu_info_elements(self):
         """View atom properties"""
         ele_list = ['%3s: %s' % (sym, nm) for sym, nm in fc.atom_properties(None, ['Element', 'Name'])]
         choose = SelectionBox(self.root, ele_list, multiselect=True, title='Select elements').show()
-        ch_ele = [ele[:3].strip() for ele in choose]
-        string = fc.print_atom_properties(ch_ele)
-        StringViewer(string, 'Element Properties: %s' % ' '.join(ch_ele), width=60)
+        if choose:
+            ch_ele = [ele[:3].strip() for ele in choose]
+            string = fc.print_atom_properties(ch_ele)
+            StringViewer(string, 'Element Properties: %s' % ' '.join(ch_ele), width=60)
+
+    def menu_info_table(self):
+        """Open periodic table"""
+        PeriodTableGui()
 
     def menu_examples(self):
         """List example files, open in system viewer"""
@@ -271,6 +282,22 @@ def menu_examples(self):
                     parent=self.root
                 )
 
+    def menu_start_fdmnes(self):
+        """Search for FDMNES, restart GUI"""
+        from Dans_Diffraction import activate_fdmnes, fdmnes_checker, start_gui
+        activate_fdmnes()
+        if fdmnes_checker():
+            self.on_closing()
+            start_gui(self.xtl)
+        else:
+            messagebox.showinfo('FDMNES Checker', 'FDMNES could not be found')
+
+    def menu_analyse_fdmnes(self):
+        """Open FDMNS analysis GUI"""
+        from .fdmnes import AnaFDMNESgui
+        AnaFDMNESgui()
+
+
     ###################################################################################
     ############################## FUNCTIONS ##########################################
     ###################################################################################
@@ -579,7 +606,7 @@ def __init__(self, xtl, symmetric_only=True, magnetic_moments=False):
         scany.config(command=self.text.yview)
 
     def fun_set(self):
-        "Get positions from crystal object, fill text boxes"
+        """Get positions from crystal object, fill text boxes"""
         # Build string
         str = ''
         if self.magnetic_moments:

Dans_Diffraction/tkgui/fdmnes.py

@@ -334,6 +334,7 @@ def __init__(self, output_path=None, output_name='out'):
 
         if output_path is None or not os.path.isfile(os.path.join(output_path, output_name + '.txt')):
             self.fun_loadpath()
+            return
 
         self.fdm = FdmnesAnalysis(output_path, output_name)
 
@@ -477,6 +478,8 @@ def fun_loadpath(self, event=None):
             calc_name = filename.split('.')[0]
             self.root.destroy()
             AnaFDMNESgui(filepath, calc_name)
+        else:
+            self.root.destroy()
 
     def fun_xanes(self, event=None):
         """Button XANES"""