Get CPK colors from PeriodicTable (#182)

* CPK colors from PeriodicTable

Project.toml

@@ -1,7 +1,7 @@
 name = "Xtals"
 uuid = "ede5f01d-793e-4c47-9885-c447d1f18d6d"
 authors = ["SimonEnsemble <cory.simon@oregonstate.edu>"]
-version = "0.4.11"
+version = "0.4.12"
 
 [deps]
 AtomsBase = "a963bdd2-2df7-4f54-a1ee-49d51e6be12a"
@@ -13,6 +13,7 @@ Graphs = "86223c79-3864-5bf0-83f7-82e725a168b6"
 JLD2 = "033835bb-8acc-5ee8-8aae-3f567f8a3819"
 LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
 MetaGraphs = "626554b9-1ddb-594c-aa3c-2596fe9399a5"
+PeriodicTable = "7b2266bf-644c-5ea3-82d8-af4bbd25a884"
 PrecompileSignatures = "91cefc8d-f054-46dc-8f8c-26e11d7c5411"
 Printf = "de0858da-6303-5e67-8744-51eddeeeb8d7"
 StaticArrays = "90137ffa-7385-5640-81b9-e52037218182"
@@ -28,6 +29,7 @@ FIGlet = "0.2"
 Graphs = "1.4"
 JLD2 = "0.4"
 MetaGraphs = "0.7"
+PeriodicTable = "1.1"
 PrecompileSignatures = "3.0"
 StaticArrays = "1.3"
 Unitful = "1.11"

src/Xtals.jl

@@ -8,6 +8,7 @@ using AtomsBase,
     Graphs,
     LinearAlgebra,
     MetaGraphs,
+    PeriodicTable,
     Printf,
     StaticArrays,
     Unitful

src/cpk_colors.jl

@@ -1,113 +1,8 @@
 # global cpk color dictionary
 # atom_symbol => (R, G, B)
+# built from PeriodicTable cpk_hex entires
 DEFAULT_CPK_COLORS = Dict(
-    :H => (255, 255, 255),
-    :He => (217, 255, 255),
-    :Li => (204, 128, 255),
-    :Be => (194, 255, 0),
-    :B => (255, 181, 181),
-    :C => (144, 144, 144),
-    :N => (48, 80, 248),
-    :O => (255, 13, 13),
-    :F => (144, 224, 80),
-    :Ne => (179, 227, 245),
-    :Na => (171, 92, 242),
-    :Mg => (138, 255, 0),
-    :Al => (191, 166, 166),
-    :Si => (240, 200, 160),
-    :P => (255, 128, 0),
-    :S => (255, 255, 48),
-    :Cl => (31, 240, 31),
-    :Ar => (128, 209, 227),
-    :K => (143, 64, 212),
-    :Ca => (61, 255, 0),
-    :Sc => (230, 230, 230),
-    :Ti => (191, 194, 199),
-    :V => (166, 166, 171),
-    :Cr => (138, 153, 199),
-    :Mn => (156, 122, 199),
-    :Fe => (224, 102, 51),
-    :Co => (240, 144, 160),
-    :Ni => (80, 208, 80),
-    :Cu => (200, 128, 51),
-    :Zn => (125, 128, 176),
-    :Ga => (194, 143, 143),
-    :Ge => (102, 143, 143),
-    :As => (189, 128, 227),
-    :Se => (255, 161, 0),
-    :Br => (166, 41, 41),
-    :Kr => (92, 184, 209),
-    :Rb => (112, 46, 176),
-    :Sr => (0, 255, 0),
-    :Y => (148, 255, 255),
-    :Zr => (148, 224, 224),
-    :Nb => (115, 194, 201),
-    :Mo => (84, 181, 181),
-    :Tc => (59, 158, 158),
-    :Ru => (36, 143, 143),
-    :Rh => (10, 125, 140),
-    :Pd => (0, 105, 133),
-    :Ag => (192, 192, 192),
-    :Cd => (255, 217, 143),
-    :In => (166, 117, 115),
-    :Sn => (102, 128, 128),
-    :Sb => (158, 99, 181),
-    :Te => (212, 122, 0),
-    :I => (148, 0, 148),
-    :Xe => (66, 158, 176),
-    :Cs => (87, 23, 143),
-    :Ba => (0, 201, 0),
-    :La => (112, 212, 255),
-    :Ce => (255, 255, 199),
-    :Pr => (217, 255, 199),
-    :Nd => (199, 255, 199),
-    :Pm => (163, 255, 199),
-    :Sm => (143, 255, 199),
-    :Eu => (97, 255, 199),
-    :Gd => (69, 255, 199),
-    :Tb => (48, 255, 199),
-    :Dy => (31, 255, 199),
-    :Ho => (0, 255, 156),
-    :Er => (0, 230, 117),
-    :Tm => (0, 212, 82),
-    :Yb => (0, 191, 56),
-    :Lu => (0, 171, 36),
-    :Hf => (77, 194, 255),
-    :Ta => (77, 166, 255),
-    :W => (33, 148, 214),
-    :Re => (38, 125, 171),
-    :Os => (38, 102, 150),
-    :Ir => (23, 84, 135),
-    :Pt => (208, 208, 224),
-    :Au => (255, 209, 35),
-    :Hg => (184, 184, 208),
-    :Tl => (166, 84, 77),
-    :Pb => (87, 89, 97),
-    :Bi => (158, 79, 181),
-    :Po => (171, 92, 0),
-    :At => (117, 79, 69),
-    :Rn => (66, 130, 150),
-    :Fr => (66, 0, 102),
-    :Ra => (0, 125, 0),
-    :Ac => (112, 171, 250),
-    :Th => (0, 186, 255),
-    :Pa => (0, 161, 255),
-    :U => (0, 143, 255),
-    :Np => (0, 128, 255),
-    :Pu => (0, 107, 255),
-    :Am => (84, 92, 242),
-    :Cm => (120, 92, 227),
-    :Bk => (138, 79, 227),
-    :Cf => (161, 54, 212),
-    :Es => (179, 31, 212),
-    :Fm => (179, 31, 186),
-    :Md => (179, 13, 166),
-    :No => (189, 13, 135),
-    :Lr => (199, 0, 102),
-    :Rf => (204, 0, 89),
-    :Db => (209, 0, 79),
-    :Sg => (217, 0, 69),
-    :Bh => (224, 0, 56),
-    :Hs => (230, 0, 46),
-    :Mt => (235, 0, 38)
+    Symbol(elements[i].symbol) => (
+        [parse(Int, elements[i].cpk_hex[x]; base=16) for x in [[2, 3], [4, 5], [6, 7]]]...,
+    ) for i in eachindex(elements) if length(elements[i].cpk_hex) == 7
 )