Chimie Théorique » QMX

import numpy as np

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

jmol_colors = np.array([

(1.000,0.000,0.000) ,# None

(1.000,1.000,1.000), # H

(0.851,1.000,1.000), # He

(0.800,0.502,1.000), # Li

(0.761,1.000,0.000), # Be

(1.000,0.710,0.710), # B

(0.565,0.565,0.565), # C

(0.188,0.314,0.973), # N

(1.000,0.051,0.051), # O

(0.565,0.878,0.314), # F

(0.702,0.890,0.961), # Ne

(0.671,0.361,0.949), # Na

(0.541,1.000,0.000), # Mg

(0.749,0.651,0.651), # Al

(0.941,0.784,0.627), # Si

(1.000,0.502,0.000), # P

(1.000,1.000,0.188), # S

(0.122,0.941,0.122), # Cl

(0.502,0.820,0.890), # Ar

(0.561,0.251,0.831), # K

(0.239,1.000,0.000), # Ca

(0.902,0.902,0.902), # Sc

(0.749,0.761,0.780), # Ti

(0.651,0.651,0.671), # V

(0.541,0.600,0.780), # Cr

(0.612,0.478,0.780), # Mn

(0.878,0.400,0.200), # Fe

(0.941,0.565,0.627), # Co

(0.314,0.816,0.314), # Ni

(0.784,0.502,0.200), # Cu

(0.490,0.502,0.690), # Zn

(0.761,0.561,0.561), # Ga

(0.400,0.561,0.561), # Ge

(0.741,0.502,0.890), # As

(1.000,0.631,0.000), # Se

(0.651,0.161,0.161), # Br

(0.361,0.722,0.820), # Kr

(0.439,0.180,0.690), # Rb

(0.000,1.000,0.000), # Sr

(0.580,1.000,1.000), # Y

(0.580,0.878,0.878), # Zr

(0.451,0.761,0.788), # Nb

(0.329,0.710,0.710), # Mo

(0.231,0.620,0.620), # Tc

(0.141,0.561,0.561), # Ru

(0.039,0.490,0.549), # Rh

(0.000,0.412,0.522), # Pd

(0.753,0.753,0.753), # Ag

(1.000,0.851,0.561), # Cd

(0.651,0.459,0.451), # In

(0.400,0.502,0.502), # Sn

(0.620,0.388,0.710), # Sb

(0.831,0.478,0.000), # Te

(0.580,0.000,0.580), # I

(0.259,0.620,0.690), # Xe

(0.341,0.090,0.561), # Cs

(0.000,0.788,0.000), # Ba

(0.439,0.831,1.000), # La

(1.000,1.000,0.780), # Ce

(0.851,1.000,0.780), # Pr

(0.780,1.000,0.780), # Nd

(0.639,1.000,0.780), # Pm

(0.561,1.000,0.780), # Sm

(0.380,1.000,0.780), # Eu

(0.271,1.000,0.780), # Gd

(0.188,1.000,0.780), # Tb

(0.122,1.000,0.780), # Dy

(0.000,1.000,0.612), # Ho

(0.000,0.902,0.459), # Er

(0.000,0.831,0.322), # Tm

(0.000,0.749,0.220), # Yb

(0.000,0.671,0.141), # Lu

(0.302,0.761,1.000), # Hf

(0.302,0.651,1.000), # Ta

(0.129,0.580,0.839), # W

(0.149,0.490,0.671), # Re

(0.149,0.400,0.588), # Os

(0.090,0.329,0.529), # Ir

(0.816,0.816,0.878), # Pt

(1.000,0.820,0.137), # Au

(0.722,0.722,0.816), # Hg

(0.651,0.329,0.302), # Tl

(0.341,0.349,0.380), # Pb

(0.620,0.310,0.710), # Bi

(0.671,0.361,0.000), # Po

(0.459,0.310,0.271), # At

(0.259,0.510,0.588), # Rn

(0.259,0.000,0.400), # Fr

(0.000,0.490,0.000), # Ra

(0.439,0.671,0.980), # Ac

(0.000,0.729,1.000), # Th

(0.000,0.631,1.000), # Pa

(0.000,0.561,1.000), # U

(0.000,0.502,1.000), # Np

(0.000,0.420,1.000), # Pu

(0.329,0.361,0.949), # Am

(0.471,0.361,0.890), # Cm

(0.541,0.310,0.890), # Bk

(0.631,0.212,0.831), # Cf

(0.702,0.122,0.831), # Es

(0.702,0.122,0.729), # Fm

(0.702,0.051,0.651), # Md

(0.741,0.051,0.529), # No

(0.780,0.000,0.400), # Lr

(0.800,0.000,0.349), # Rf

(0.820,0.000,0.310), # Db

(0.851,0.000,0.271), # Sg

(0.878,0.000,0.220), # Bh

(0.902,0.000,0.180), # Hs

(0.922,0.000,0.149), # Mt

])

# CPK colors in units of RGB values:

cpk_colors = np.array([

(1.000,0.000,0.000) ,# None

(1.000,1.000,1.000) ,# H

(1.000,0.753,0.796) ,# He

(0.698,0.133,0.133) ,# Li

(1.000,0.078,0.576) ,# Be

(0.000,1.000,0.000) ,# B

(0.784,0.784,0.784) ,# C

(0.561,0.561,1.000) ,# N

(0.941,0.000,0.000) ,# O

(0.855,0.647,0.125) ,# F

(1.000,0.078,0.576) ,# Ne

(0.000,0.000,1.000) ,# Na

(0.133,0.545,0.133) ,# Mg

(0.502,0.502,0.565) ,# Al

(0.855,0.647,0.125) ,# Si

(1.000,0.647,0.000) ,# P

(1.000,0.784,0.196) ,# S

(0.000,1.000,0.000) ,# Cl

(1.000,0.078,0.576) ,# Ar

(1.000,0.078,0.576) ,# K

(0.502,0.502,0.565) ,# Ca

(1.000,0.078,0.576) ,# Sc

(0.502,0.502,0.565) ,# Ti

(1.000,0.078,0.576) ,# V

(0.502,0.502,0.565) ,# Cr

(0.502,0.502,0.565) ,# Mn

(1.000,0.647,0.000) ,# Fe

(1.000,0.078,0.576) ,# Co

(0.647,0.165,0.165) ,# Ni

(0.647,0.165,0.165) ,# Cu

(0.647,0.165,0.165) ,# Zn

(1.000,0.078,0.576) ,# Ga

(1.000,0.078,0.576) ,# Ge

(1.000,0.078,0.576) ,# As

(1.000,0.078,0.576) ,# Se

(0.647,0.165,0.165) ,# Br

(1.000,0.078,0.576) ,# Kr

(1.000,0.078,0.576) ,# Rb

(1.000,0.078,0.576) ,# Sr

(1.000,0.078,0.576) ,# Y

(1.000,0.078,0.576) ,# Zr

(1.000,0.078,0.576) ,# Nb

(1.000,0.078,0.576) ,# Mo

(1.000,0.078,0.576) ,# Tc

(1.000,0.078,0.576) ,# Ru

(1.000,0.078,0.576) ,# Rh

(1.000,0.078,0.576) ,# Pd

(0.502,0.502,0.565) ,# Ag

(1.000,0.078,0.576) ,# Cd

(1.000,0.078,0.576) ,# In

(1.000,0.078,0.576) ,# Sn

(1.000,0.078,0.576) ,# Sb

(1.000,0.078,0.576) ,# Te

(0.627,0.125,0.941) ,# I

(1.000,0.078,0.576) ,# Xe

(1.000,0.078,0.576) ,# Cs

(1.000,0.647,0.000) ,# Ba

(1.000,0.078,0.576) ,# La

(1.000,0.078,0.576) ,# Ce

(1.000,0.078,0.576) ,# Pr

(1.000,0.078,0.576) ,# Nd

(1.000,0.078,0.576) ,# Pm

(1.000,0.078,0.576) ,# Sm

(1.000,0.078,0.576) ,# Eu

(1.000,0.078,0.576) ,# Gd

(1.000,0.078,0.576) ,# Tb

(1.000,0.078,0.576) ,# Dy

(1.000,0.078,0.576) ,# Ho

(1.000,0.078,0.576) ,# Er

(1.000,0.078,0.576) ,# Tm

(1.000,0.078,0.576) ,# Yb

(1.000,0.078,0.576) ,# Lu

(1.000,0.078,0.576) ,# Hf

(1.000,0.078,0.576) ,# Ta

(1.000,0.078,0.576) ,# W

(1.000,0.078,0.576) ,# Re

(1.000,0.078,0.576) ,# Os

(1.000,0.078,0.576) ,# Ir

(1.000,0.078,0.576) ,# Pt

(0.855,0.647,0.125) ,# Au

(1.000,0.078,0.576) ,# Hg

(1.000,0.078,0.576) ,# Tl

(1.000,0.078,0.576) ,# Pb

(1.000,0.078,0.576) ,# Bi

(1.000,0.078,0.576) ,# Po

(1.000,0.078,0.576) ,# At

(1.000,1.000,1.000) ,# Rn

(1.000,1.000,1.000) ,# Fr

(1.000,1.000,1.000) ,# Ra

(1.000,1.000,1.000) ,# Ac

(1.000,0.078,0.576) ,# Th

(1.000,1.000,1.000) ,# Pa

(1.000,0.078,0.576) ,# U

(1.000,1.000,1.000) ,# Np

(1.000,1.000,1.000) ,# Pu

(1.000,1.000,1.000) ,# Am

(1.000,1.000,1.000) ,# Cm

(1.000,1.000,1.000) ,# Bk

(1.000,1.000,1.000) ,# Cf

(1.000,1.000,1.000) ,# Es

(1.000,1.000,1.000) ,# Fm

(1.000,1.000,1.000) ,# Md

(1.000,1.000,1.000) ,# No

(1.000,1.000,1.000)  # Lw

])