A step towards removing PERIODIC_TABLE lookup. Also, minor fixes.

easyscience · Feb 13, 2024 · 0ae0fbe · 0ae0fbe
1 parent 8a385ec
commit 0ae0fbe
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Showing 6 changed files with 101 additions and 6 deletions.
diff --git a/easyDiffractionApp/Logic/Data.py b/easyDiffractionApp/Logic/Data.py
@@ -5,7 +5,6 @@
 import numpy as np
 from PySide6.QtCore import QObject, Slot
 
-from EasyApp.Logic.Logging import console
 from easyDiffractionLib.calculators.cryspy import Data as  CalcData # TODO: make non-cryspy specific
 
 class Data(QObject):

diff --git a/easyDiffractionApp/Logic/Experiment.py b/easyDiffractionApp/Logic/Experiment.py
@@ -15,7 +15,7 @@
 from easyDiffractionLib.io.cryspy_parser import Parameter
 from easyDiffractionLib.io.cif import dataBlockToCif
 from easyDiffractionLib.io.Helpers import formatMsg, generalizePath
-from easyDiffractionLib.Jobs import get_job_from_file, get_job_from_cif_string
+from easyDiffractionLib.Jobs import get_job_from_cif_string
 
 from EasyApp.Logic.Logging import console
 from Logic.Data import Data

diff --git a/easyDiffractionApp/Logic/Fitting2.py b/easyDiffractionApp/Logic/Fitting2.py
@@ -9,7 +9,6 @@
 
 from threading import Thread
 
-from easyDiffractionLib.interface import InterfaceFactory as Calculator
 from easyCore.Fitting.Fitting import Fitter as CoreFitter
 from easyCore.Utils.io.xml import XMLSerializer
 from easyCore.Fitting.Constraints import ObjConstraint, NumericConstraint

diff --git a/easyDiffractionApp/Logic/Helpers.py b/easyDiffractionApp/Logic/Helpers.py
@@ -11,7 +11,6 @@
 #from urllib.parse import urlparse
 
 from PySide6.QtCore import Qt, QObject, QCoreApplication, Signal, Slot, Property
-from PySide6.QtGui import QStyleHints
 from PySide6.QtWidgets import QApplication
 
 from EasyApp.Logic.Logging import console

diff --git a/easyDiffractionApp/Logic/Model.py b/easyDiffractionApp/Logic/Model.py
@@ -13,12 +13,13 @@
 from easyDiffractionLib import Phases, Phase, Lattice, Site, SpaceGroup
 
 from easyCrystallography.Components.AtomicDisplacement import AtomicDisplacement
-from easyCrystallography.Components.SpaceGroup import SpaceGroup
+# from easyCrystallography.Components.SpaceGroup import SpaceGroup
 from easyDiffractionLib.io.cif import dataBlockToCif
 from easyDiffractionLib.io.Helpers import formatMsg, generalizePath
 from EasyApp.Logic.Logging import console
 
 from Logic.Tables import PERIODIC_TABLE # TODO CHANGE THIS TO PERIODICTABLE
+from Logic.Tables import COLOR_TABLE
 import periodictable as pt
 from Logic.Data import Data
 from easyCrystallography.Symmetry.tools import SpacegroupInfo
@@ -179,6 +180,8 @@ def atomData(self, typeSymbol, key):
         if typeSymbol == '':
             return ''
         typeSymbol = re.sub(r'[0-9]', '', typeSymbol)  # '162Dy' -> 'Dy'
+        if key == 'color':
+            return COLOR_TABLE[typeSymbol]
         try:
             callable = getattr(pt, typeSymbol)
             r = getattr(callable, key)

diff --git a/easyDiffractionApp/Logic/Tables.py b/easyDiffractionApp/Logic/Tables.py
@@ -2,7 +2,102 @@
 # SPDX-License-Identifier: BSD-3-Clause
 # © © 2023 Contributors to the EasyDiffraction project <https://github.com/easyscience/EasyDiffractionApp>
 
-
+COLOR_TABLE = {
+    "H": "#FFFFFF",
+    "He": "#D9FFFF",
+    "Li": "#CC80FF",
+    "Be": "#C2FF00",
+    "B": "#FFB5B5",
+    "C": "#909090",
+    "N": "#3050F8",
+    "O": "#FF0D0D",
+    "F": "#90E050",
+    "Ne": "#B3E3F5",
+    "Na": "#AB5CF2",
+    "Mg": "#8AFF00",
+    "Al": "#BFA6A6",
+    "Si": "#F0C8A0",
+    "P": "#FF8000",
+    "S": "#FFFF30",
+    "Cl": "#1FF01F",
+    "Ar": "#80D1E3",
+    "K": "#8F40D4",
+    "Ca": "#3DFF00",
+    "Sc": "#E6E6E6",
+    "Ti": "#BFC2C7",
+    "V": "#A6A6AB",
+    "Cr": "#8A99C7",
+    "Mn": "#9C7AC7",
+    "Fe": "#E06633",
+    "Co": "#F090A0",
+    "Ni": "#50D050",
+    "Cu": "#C88033",
+    "Zn": "#7D80B0",
+    "Ga": "#C28F8F",
+    "Ge": "#668F8F",
+    "As": "#BD80E3",
+    "Se": "#FFA100",
+    "Br": "#A62929",
+    "Kr": "#5CB8D1",
+    "Rb": "#702EB0",
+    "Sr": "#00FF00",
+    "Y": "#94FFFF",
+    "Zr": "#94E0E0",
+    "Nb": "#73C2C9",
+    "Mo": "#54B5B5",
+    "Tc": "#3B9E9E",
+    "Ru": "#248F8F",
+    "Rh": "#0A7D8C",
+    "Pd": "#006985",
+    "Ag": "#C0C0C0",
+    "Cd": "#FFD98F",
+    "In": "#A67573",
+    "Sn": "#668080",
+    "Sb": "#9E63B5",
+    "Te": "#D47A00",
+    "I": "#940094",
+    "Xe": "#429EB0",
+    "Cs": "#57178F",
+    "Ba": "#00C900",
+    "La": "#70D4FF",
+    "Ce": "#FFFFC7",
+    "Pr": "#D9FFC7",
+    "Nd": "#C7FFC7",
+    "Pm": "#A3FFC7",
+    "Sm": "#8FFFC7",
+    "Eu": "#61FFC7",
+    "Gd": "#45FFC7",
+    "Tb": "#30FFC7",
+    "Dy": "#1FFFC7",
+    "Ho": "#00FF9C",
+    "Er": "#00E675",
+    "Tm": "#00D452",
+    "Yb": "#00BF38",
+    "Lu": "#00AB24",
+    "Hf": "#4DC2FF",
+    "Ta": "#4DA6FF",
+    "W": "#2194D6",
+    "Re": "#267DAB",
+    "Os": "#266696",
+    "Ir": "#175487",
+    "Pt": "#D0D0E0",
+    "Au": "#FFD123",
+    "Hg": "#FFD123",
+    "Tl": "#D0D0E0",
+    "Pb": "#D0D0E0",
+    "Bi": "#D0D0E0",
+    "Po": "#D0D0E0",
+    "At": "#D0D0E0",
+    "Rn": "#D0D0E0",
+    "Fr": "#D0D0E0",
+    "Ra": "#D0D0E0",
+    "Ac": "#D0D0E0",
+    "Th": "#D0D0E0",
+    "Pa": "#D0D0E0",
+    "U": "#D0D0E0",
+    "Np": "#D0D0E0",
+    "Pu": "#D0D0E0",
+}
 PERIODIC_TABLE = {
     "H": {
       "symbol": "H",