1# flake8: noqa 

2import numpy as np 

3 

4 

5# Jmol colors. See: http://jmol.sourceforge.net/jscolors/#color_U 

6jmol_colors = np.array([ 

7(1.000,0.000,0.000) ,# None 

8(1.000,1.000,1.000), # H 

9(0.851,1.000,1.000), # He 

10(0.800,0.502,1.000), # Li 

11(0.761,1.000,0.000), # Be 

12(1.000,0.710,0.710), # B 

13(0.565,0.565,0.565), # C 

14(0.188,0.314,0.973), # N 

15(1.000,0.051,0.051), # O 

16(0.565,0.878,0.314), # F 

17(0.702,0.890,0.961), # Ne 

18(0.671,0.361,0.949), # Na 

19(0.541,1.000,0.000), # Mg 

20(0.749,0.651,0.651), # Al 

21(0.941,0.784,0.627), # Si 

22(1.000,0.502,0.000), # P 

23(1.000,1.000,0.188), # S 

24(0.122,0.941,0.122), # Cl 

25(0.502,0.820,0.890), # Ar 

26(0.561,0.251,0.831), # K 

27(0.239,1.000,0.000), # Ca 

28(0.902,0.902,0.902), # Sc 

29(0.749,0.761,0.780), # Ti 

30(0.651,0.651,0.671), # V 

31(0.541,0.600,0.780), # Cr 

32(0.612,0.478,0.780), # Mn 

33(0.878,0.400,0.200), # Fe 

34(0.941,0.565,0.627), # Co 

35(0.314,0.816,0.314), # Ni 

36(0.784,0.502,0.200), # Cu 

37(0.490,0.502,0.690), # Zn 

38(0.761,0.561,0.561), # Ga 

39(0.400,0.561,0.561), # Ge 

40(0.741,0.502,0.890), # As 

41(1.000,0.631,0.000), # Se 

42(0.651,0.161,0.161), # Br 

43(0.361,0.722,0.820), # Kr 

44(0.439,0.180,0.690), # Rb 

45(0.000,1.000,0.000), # Sr 

46(0.580,1.000,1.000), # Y 

47(0.580,0.878,0.878), # Zr 

48(0.451,0.761,0.788), # Nb 

49(0.329,0.710,0.710), # Mo 

50(0.231,0.620,0.620), # Tc 

51(0.141,0.561,0.561), # Ru 

52(0.039,0.490,0.549), # Rh 

53(0.000,0.412,0.522), # Pd 

54(0.753,0.753,0.753), # Ag 

55(1.000,0.851,0.561), # Cd 

56(0.651,0.459,0.451), # In 

57(0.400,0.502,0.502), # Sn 

58(0.620,0.388,0.710), # Sb 

59(0.831,0.478,0.000), # Te 

60(0.580,0.000,0.580), # I 

61(0.259,0.620,0.690), # Xe 

62(0.341,0.090,0.561), # Cs 

63(0.000,0.788,0.000), # Ba 

64(0.439,0.831,1.000), # La 

65(1.000,1.000,0.780), # Ce 

66(0.851,1.000,0.780), # Pr 

67(0.780,1.000,0.780), # Nd 

68(0.639,1.000,0.780), # Pm 

69(0.561,1.000,0.780), # Sm 

70(0.380,1.000,0.780), # Eu 

71(0.271,1.000,0.780), # Gd 

72(0.188,1.000,0.780), # Tb 

73(0.122,1.000,0.780), # Dy 

74(0.000,1.000,0.612), # Ho 

75(0.000,0.902,0.459), # Er 

76(0.000,0.831,0.322), # Tm 

77(0.000,0.749,0.220), # Yb 

78(0.000,0.671,0.141), # Lu 

79(0.302,0.761,1.000), # Hf 

80(0.302,0.651,1.000), # Ta 

81(0.129,0.580,0.839), # W 

82(0.149,0.490,0.671), # Re 

83(0.149,0.400,0.588), # Os 

84(0.090,0.329,0.529), # Ir 

85(0.816,0.816,0.878), # Pt 

86(1.000,0.820,0.137), # Au 

87(0.722,0.722,0.816), # Hg 

88(0.651,0.329,0.302), # Tl 

89(0.341,0.349,0.380), # Pb 

90(0.620,0.310,0.710), # Bi 

91(0.671,0.361,0.000), # Po 

92(0.459,0.310,0.271), # At 

93(0.259,0.510,0.588), # Rn 

94(0.259,0.000,0.400), # Fr 

95(0.000,0.490,0.000), # Ra 

96(0.439,0.671,0.980), # Ac 

97(0.000,0.729,1.000), # Th 

98(0.000,0.631,1.000), # Pa 

99(0.000,0.561,1.000), # U 

100(0.000,0.502,1.000), # Np 

101(0.000,0.420,1.000), # Pu 

102(0.329,0.361,0.949), # Am 

103(0.471,0.361,0.890), # Cm 

104(0.541,0.310,0.890), # Bk 

105(0.631,0.212,0.831), # Cf 

106(0.702,0.122,0.831), # Es 

107(0.702,0.122,0.729), # Fm 

108(0.702,0.051,0.651), # Md 

109(0.741,0.051,0.529), # No 

110(0.780,0.000,0.400), # Lr 

111(0.800,0.000,0.349), # Rf 

112(0.820,0.000,0.310), # Db 

113(0.851,0.000,0.271), # Sg 

114(0.878,0.000,0.220), # Bh 

115(0.902,0.000,0.180), # Hs 

116(0.922,0.000,0.149), # Mt 

117]) 

118 

119# CPK colors in units of RGB values: 

120cpk_colors = np.array([ 

121(1.000,0.000,0.000) ,# None 

122(1.000,1.000,1.000) ,# H 

123(1.000,0.753,0.796) ,# He 

124(0.698,0.133,0.133) ,# Li 

125(1.000,0.078,0.576) ,# Be 

126(0.000,1.000,0.000) ,# B 

127(0.784,0.784,0.784) ,# C 

128(0.561,0.561,1.000) ,# N 

129(0.941,0.000,0.000) ,# O 

130(0.855,0.647,0.125) ,# F 

131(1.000,0.078,0.576) ,# Ne 

132(0.000,0.000,1.000) ,# Na 

133(0.133,0.545,0.133) ,# Mg 

134(0.502,0.502,0.565) ,# Al 

135(0.855,0.647,0.125) ,# Si 

136(1.000,0.647,0.000) ,# P 

137(1.000,0.784,0.196) ,# S 

138(0.000,1.000,0.000) ,# Cl 

139(1.000,0.078,0.576) ,# Ar 

140(1.000,0.078,0.576) ,# K 

141(0.502,0.502,0.565) ,# Ca 

142(1.000,0.078,0.576) ,# Sc 

143(0.502,0.502,0.565) ,# Ti 

144(1.000,0.078,0.576) ,# V 

145(0.502,0.502,0.565) ,# Cr 

146(0.502,0.502,0.565) ,# Mn 

147(1.000,0.647,0.000) ,# Fe 

148(1.000,0.078,0.576) ,# Co 

149(0.647,0.165,0.165) ,# Ni 

150(0.647,0.165,0.165) ,# Cu 

151(0.647,0.165,0.165) ,# Zn 

152(1.000,0.078,0.576) ,# Ga 

153(1.000,0.078,0.576) ,# Ge 

154(1.000,0.078,0.576) ,# As 

155(1.000,0.078,0.576) ,# Se 

156(0.647,0.165,0.165) ,# Br 

157(1.000,0.078,0.576) ,# Kr 

158(1.000,0.078,0.576) ,# Rb 

159(1.000,0.078,0.576) ,# Sr 

160(1.000,0.078,0.576) ,# Y 

161(1.000,0.078,0.576) ,# Zr 

162(1.000,0.078,0.576) ,# Nb 

163(1.000,0.078,0.576) ,# Mo 

164(1.000,0.078,0.576) ,# Tc 

165(1.000,0.078,0.576) ,# Ru 

166(1.000,0.078,0.576) ,# Rh 

167(1.000,0.078,0.576) ,# Pd 

168(0.502,0.502,0.565) ,# Ag 

169(1.000,0.078,0.576) ,# Cd 

170(1.000,0.078,0.576) ,# In 

171(1.000,0.078,0.576) ,# Sn 

172(1.000,0.078,0.576) ,# Sb 

173(1.000,0.078,0.576) ,# Te 

174(0.627,0.125,0.941) ,# I 

175(1.000,0.078,0.576) ,# Xe 

176(1.000,0.078,0.576) ,# Cs 

177(1.000,0.647,0.000) ,# Ba 

178(1.000,0.078,0.576) ,# La 

179(1.000,0.078,0.576) ,# Ce 

180(1.000,0.078,0.576) ,# Pr 

181(1.000,0.078,0.576) ,# Nd 

182(1.000,0.078,0.576) ,# Pm 

183(1.000,0.078,0.576) ,# Sm 

184(1.000,0.078,0.576) ,# Eu 

185(1.000,0.078,0.576) ,# Gd 

186(1.000,0.078,0.576) ,# Tb 

187(1.000,0.078,0.576) ,# Dy 

188(1.000,0.078,0.576) ,# Ho 

189(1.000,0.078,0.576) ,# Er 

190(1.000,0.078,0.576) ,# Tm 

191(1.000,0.078,0.576) ,# Yb 

192(1.000,0.078,0.576) ,# Lu 

193(1.000,0.078,0.576) ,# Hf 

194(1.000,0.078,0.576) ,# Ta 

195(1.000,0.078,0.576) ,# W 

196(1.000,0.078,0.576) ,# Re 

197(1.000,0.078,0.576) ,# Os 

198(1.000,0.078,0.576) ,# Ir 

199(1.000,0.078,0.576) ,# Pt 

200(0.855,0.647,0.125) ,# Au 

201(1.000,0.078,0.576) ,# Hg 

202(1.000,0.078,0.576) ,# Tl 

203(1.000,0.078,0.576) ,# Pb 

204(1.000,0.078,0.576) ,# Bi 

205(1.000,0.078,0.576) ,# Po 

206(1.000,0.078,0.576) ,# At 

207(1.000,1.000,1.000) ,# Rn 

208(1.000,1.000,1.000) ,# Fr 

209(1.000,1.000,1.000) ,# Ra 

210(1.000,1.000,1.000) ,# Ac 

211(1.000,0.078,0.576) ,# Th 

212(1.000,1.000,1.000) ,# Pa 

213(1.000,0.078,0.576) ,# U 

214(1.000,1.000,1.000) ,# Np 

215(1.000,1.000,1.000) ,# Pu 

216(1.000,1.000,1.000) ,# Am 

217(1.000,1.000,1.000) ,# Cm 

218(1.000,1.000,1.000) ,# Bk 

219(1.000,1.000,1.000) ,# Cf 

220(1.000,1.000,1.000) ,# Es 

221(1.000,1.000,1.000) ,# Fm 

222(1.000,1.000,1.000) ,# Md 

223(1.000,1.000,1.000) ,# No 

224(1.000,1.000,1.000) # Lw 

225])