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blender-addons/io_mesh_atomic/utility_panel.py
Brecht Van Lommel 66be0382ed Shaders: update for Principled BSDF changes 
Ref blender/blender#99447
2023-09-25 19:29:00 +02:00

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# SPDX-FileCopyrightText: 2019-2023 Blender Foundation
#
# SPDX-License-Identifier: GPL-2.0-or-later
import os
import bpy
import bmesh
from mathutils import Vector
from math import sqrt
from copy import copy
# -----------------------------------------------------------------------------
# Atom and element data
# This is a list that contains some data of all possible elements. The structure
# is as follows:
#
# 1, "Hydrogen", "H", [0.0,0.0,1.0], 0.32, 0.32, 0.32 , -1 , 1.54 means
#
# No., name, short name, color, radius (used), radius (covalent), radius (atomic),
#
# charge state 1, radius (ionic) 1, charge state 2, radius (ionic) 2, ... all
# charge states for any atom are listed, if existing.
# The list is fixed and cannot be changed ... (see below)
ELEMENTS_DEFAULT = (
( 1, "Hydrogen", "H", ( 1.0, 1.0, 1.0, 1.0), 0.32, 0.32, 0.79 , -1 , 1.54 ),
( 2, "Helium", "He", ( 0.85, 1.0, 1.0, 1.0), 0.93, 0.93, 0.49 ),
( 3, "Lithium", "Li", ( 0.8, 0.50, 1.0, 1.0), 1.23, 1.23, 2.05 , 1 , 0.68 ),
( 4, "Beryllium", "Be", ( 0.76, 1.0, 0.0, 1.0), 0.90, 0.90, 1.40 , 1 , 0.44 , 2 , 0.35 ),
( 5, "Boron", "B", ( 1.0, 0.70, 0.70, 1.0), 0.82, 0.82, 1.17 , 1 , 0.35 , 3 , 0.23 ),
( 6, "Carbon", "C", ( 0.56, 0.56, 0.56, 1.0), 0.77, 0.77, 0.91 , -4 , 2.60 , 4 , 0.16 ),
( 7, "Nitrogen", "N", ( 0.18, 0.31, 0.97, 1.0), 0.75, 0.75, 0.75 , -3 , 1.71 , 1 , 0.25 , 3 , 0.16 , 5 , 0.13 ),
( 8, "Oxygen", "O", ( 1.0, 0.05, 0.05, 1.0), 0.73, 0.73, 0.65 , -2 , 1.32 , -1 , 1.76 , 1 , 0.22 , 6 , 0.09 ),
( 9, "Fluorine", "F", ( 0.56, 0.87, 0.31, 1.0), 0.72, 0.72, 0.57 , -1 , 1.33 , 7 , 0.08 ),
(10, "Neon", "Ne", ( 0.70, 0.89, 0.96, 1.0), 0.71, 0.71, 0.51 , 1 , 1.12 ),
(11, "Sodium", "Na", ( 0.67, 0.36, 0.94, 1.0), 1.54, 1.54, 2.23 , 1 , 0.97 ),
(12, "Magnesium", "Mg", ( 0.54, 1.0, 0.0, 1.0), 1.36, 1.36, 1.72 , 1 , 0.82 , 2 , 0.66 ),
(13, "Aluminium", "Al", ( 0.74, 0.65, 0.65, 1.0), 1.18, 1.18, 1.82 , 3 , 0.51 ),
(14, "Silicon", "Si", ( 0.94, 0.78, 0.62, 1.0), 1.11, 1.11, 1.46 , -4 , 2.71 , -1 , 3.84 , 1 , 0.65 , 4 , 0.42 ),
(15, "Phosphorus", "P", ( 1.0, 0.50, 0.0, 1.0), 1.06, 1.06, 1.23 , -3 , 2.12 , 3 , 0.44 , 5 , 0.35 ),
(16, "Sulfur", "S", ( 1.0, 1.0, 0.18, 1.0), 1.02, 1.02, 1.09 , -2 , 1.84 , 2 , 2.19 , 4 , 0.37 , 6 , 0.30 ),
(17, "Chlorine", "Cl", ( 0.12, 0.94, 0.12, 1.0), 0.99, 0.99, 0.97 , -1 , 1.81 , 5 , 0.34 , 7 , 0.27 ),
(18, "Argon", "Ar", ( 0.50, 0.81, 0.89, 1.0), 0.98, 0.98, 0.88 , 1 , 1.54 ),
(19, "Potassium", "K", ( 0.56, 0.25, 0.83, 1.0), 2.03, 2.03, 2.77 , 1 , 0.81 ),
(20, "Calcium", "Ca", ( 0.23, 1.0, 0.0, 1.0), 1.74, 1.74, 2.23 , 1 , 1.18 , 2 , 0.99 ),
(21, "Scandium", "Sc", ( 0.90, 0.90, 0.90, 1.0), 1.44, 1.44, 2.09 , 3 , 0.73 ),
(22, "Titanium", "Ti", ( 0.74, 0.76, 0.78, 1.0), 1.32, 1.32, 2.00 , 1 , 0.96 , 2 , 0.94 , 3 , 0.76 , 4 , 0.68 ),
(23, "Vanadium", "V", ( 0.65, 0.65, 0.67, 1.0), 1.22, 1.22, 1.92 , 2 , 0.88 , 3 , 0.74 , 4 , 0.63 , 5 , 0.59 ),
(24, "Chromium", "Cr", ( 0.54, 0.6, 0.78, 1.0), 1.18, 1.18, 1.85 , 1 , 0.81 , 2 , 0.89 , 3 , 0.63 , 6 , 0.52 ),
(25, "Manganese", "Mn", ( 0.61, 0.47, 0.78, 1.0), 1.17, 1.17, 1.79 , 2 , 0.80 , 3 , 0.66 , 4 , 0.60 , 7 , 0.46 ),
(26, "Iron", "Fe", ( 0.87, 0.4, 0.2, 1.0), 1.17, 1.17, 1.72 , 2 , 0.74 , 3 , 0.64 ),
(27, "Cobalt", "Co", ( 0.94, 0.56, 0.62, 1.0), 1.16, 1.16, 1.67 , 2 , 0.72 , 3 , 0.63 ),
(28, "Nickel", "Ni", ( 0.31, 0.81, 0.31, 1.0), 1.15, 1.15, 1.62 , 2 , 0.69 ),
(29, "Copper", "Cu", ( 0.78, 0.50, 0.2, 1.0), 1.17, 1.17, 1.57 , 1 , 0.96 , 2 , 0.72 ),
(30, "Zinc", "Zn", ( 0.49, 0.50, 0.69, 1.0), 1.25, 1.25, 1.53 , 1 , 0.88 , 2 , 0.74 ),
(31, "Gallium", "Ga", ( 0.76, 0.56, 0.56, 1.0), 1.26, 1.26, 1.81 , 1 , 0.81 , 3 , 0.62 ),
(32, "Germanium", "Ge", ( 0.4, 0.56, 0.56, 1.0), 1.22, 1.22, 1.52 , -4 , 2.72 , 2 , 0.73 , 4 , 0.53 ),
(33, "Arsenic", "As", ( 0.74, 0.50, 0.89, 1.0), 1.20, 1.20, 1.33 , -3 , 2.22 , 3 , 0.58 , 5 , 0.46 ),
(34, "Selenium", "Se", ( 1.0, 0.63, 0.0, 1.0), 1.16, 1.16, 1.22 , -2 , 1.91 , -1 , 2.32 , 1 , 0.66 , 4 , 0.50 , 6 , 0.42 ),
(35, "Bromine", "Br", ( 0.65, 0.16, 0.16, 1.0), 1.14, 1.14, 1.12 , -1 , 1.96 , 5 , 0.47 , 7 , 0.39 ),
(36, "Krypton", "Kr", ( 0.36, 0.72, 0.81, 1.0), 1.31, 1.31, 1.24 ),
(37, "Rubidium", "Rb", ( 0.43, 0.18, 0.69, 1.0), 2.16, 2.16, 2.98 , 1 , 1.47 ),
(38, "Strontium", "Sr", ( 0.0, 1.0, 0.0, 1.0), 1.91, 1.91, 2.45 , 2 , 1.12 ),
(39, "Yttrium", "Y", ( 0.58, 1.0, 1.0, 1.0), 1.62, 1.62, 2.27 , 3 , 0.89 ),
(40, "Zirconium", "Zr", ( 0.58, 0.87, 0.87, 1.0), 1.45, 1.45, 2.16 , 1 , 1.09 , 4 , 0.79 ),
(41, "Niobium", "Nb", ( 0.45, 0.76, 0.78, 1.0), 1.34, 1.34, 2.08 , 1 , 1.00 , 4 , 0.74 , 5 , 0.69 ),
(42, "Molybdenum", "Mo", ( 0.32, 0.70, 0.70, 1.0), 1.30, 1.30, 2.01 , 1 , 0.93 , 4 , 0.70 , 6 , 0.62 ),
(43, "Technetium", "Tc", ( 0.23, 0.61, 0.61, 1.0), 1.27, 1.27, 1.95 , 7 , 0.97 ),
(44, "Ruthenium", "Ru", ( 0.14, 0.56, 0.56, 1.0), 1.25, 1.25, 1.89 , 4 , 0.67 ),
(45, "Rhodium", "Rh", ( 0.03, 0.49, 0.54, 1.0), 1.25, 1.25, 1.83 , 3 , 0.68 ),
(46, "Palladium", "Pd", ( 0.0, 0.41, 0.52, 1.0), 1.28, 1.28, 1.79 , 2 , 0.80 , 4 , 0.65 ),
(47, "Silver", "Ag", ( 0.75, 0.75, 0.75, 1.0), 1.34, 1.34, 1.75 , 1 , 1.26 , 2 , 0.89 ),
(48, "Cadmium", "Cd", ( 1.0, 0.85, 0.56, 1.0), 1.48, 1.48, 1.71 , 1 , 1.14 , 2 , 0.97 ),
(49, "Indium", "In", ( 0.65, 0.45, 0.45, 1.0), 1.44, 1.44, 2.00 , 3 , 0.81 ),
(50, "Tin", "Sn", ( 0.4, 0.50, 0.50, 1.0), 1.41, 1.41, 1.72 , -4 , 2.94 , -1 , 3.70 , 2 , 0.93 , 4 , 0.71 ),
(51, "Antimony", "Sb", ( 0.61, 0.38, 0.70, 1.0), 1.40, 1.40, 1.53 , -3 , 2.45 , 3 , 0.76 , 5 , 0.62 ),
(52, "Tellurium", "Te", ( 0.83, 0.47, 0.0, 1.0), 1.36, 1.36, 1.42 , -2 , 2.11 , -1 , 2.50 , 1 , 0.82 , 4 , 0.70 , 6 , 0.56 ),
(53, "Iodine", "I", ( 0.58, 0.0, 0.58, 1.0), 1.33, 1.33, 1.32 , -1 , 2.20 , 5 , 0.62 , 7 , 0.50 ),
(54, "Xenon", "Xe", ( 0.25, 0.61, 0.69, 1.0), 1.31, 1.31, 1.24 ),
(55, "Caesium", "Cs", ( 0.34, 0.09, 0.56, 1.0), 2.35, 2.35, 3.35 , 1 , 1.67 ),
(56, "Barium", "Ba", ( 0.0, 0.78, 0.0, 1.0), 1.98, 1.98, 2.78 , 1 , 1.53 , 2 , 1.34 ),
(57, "Lanthanum", "La", ( 0.43, 0.83, 1.0, 1.0), 1.69, 1.69, 2.74 , 1 , 1.39 , 3 , 1.06 ),
(58, "Cerium", "Ce", ( 1.0, 1.0, 0.78, 1.0), 1.65, 1.65, 2.70 , 1 , 1.27 , 3 , 1.03 , 4 , 0.92 ),
(59, "Praseodymium", "Pr", ( 0.85, 1.0, 0.78, 1.0), 1.65, 1.65, 2.67 , 3 , 1.01 , 4 , 0.90 ),
(60, "Neodymium", "Nd", ( 0.78, 1.0, 0.78, 1.0), 1.64, 1.64, 2.64 , 3 , 0.99 ),
(61, "Promethium", "Pm", ( 0.63, 1.0, 0.78, 1.0), 1.63, 1.63, 2.62 , 3 , 0.97 ),
(62, "Samarium", "Sm", ( 0.56, 1.0, 0.78, 1.0), 1.62, 1.62, 2.59 , 3 , 0.96 ),
(63, "Europium", "Eu", ( 0.38, 1.0, 0.78, 1.0), 1.85, 1.85, 2.56 , 2 , 1.09 , 3 , 0.95 ),
(64, "Gadolinium", "Gd", ( 0.27, 1.0, 0.78, 1.0), 1.61, 1.61, 2.54 , 3 , 0.93 ),
(65, "Terbium", "Tb", ( 0.18, 1.0, 0.78, 1.0), 1.59, 1.59, 2.51 , 3 , 0.92 , 4 , 0.84 ),
(66, "Dysprosium", "Dy", ( 0.12, 1.0, 0.78, 1.0), 1.59, 1.59, 2.49 , 3 , 0.90 ),
(67, "Holmium", "Ho", ( 0.0, 1.0, 0.61, 1.0), 1.58, 1.58, 2.47 , 3 , 0.89 ),
(68, "Erbium", "Er", ( 0.0, 0.90, 0.45, 1.0), 1.57, 1.57, 2.45 , 3 , 0.88 ),
(69, "Thulium", "Tm", ( 0.0, 0.83, 0.32, 1.0), 1.56, 1.56, 2.42 , 3 , 0.87 ),
(70, "Ytterbium", "Yb", ( 0.0, 0.74, 0.21, 1.0), 1.74, 1.74, 2.40 , 2 , 0.93 , 3 , 0.85 ),
(71, "Lutetium", "Lu", ( 0.0, 0.67, 0.14, 1.0), 1.56, 1.56, 2.25 , 3 , 0.85 ),
(72, "Hafnium", "Hf", ( 0.30, 0.76, 1.0, 1.0), 1.44, 1.44, 2.16 , 4 , 0.78 ),
(73, "Tantalum", "Ta", ( 0.30, 0.65, 1.0, 1.0), 1.34, 1.34, 2.09 , 5 , 0.68 ),
(74, "Tungsten", "W", ( 0.12, 0.58, 0.83, 1.0), 1.30, 1.30, 2.02 , 4 , 0.70 , 6 , 0.62 ),
(75, "Rhenium", "Re", ( 0.14, 0.49, 0.67, 1.0), 1.28, 1.28, 1.97 , 4 , 0.72 , 7 , 0.56 ),
(76, "Osmium", "Os", ( 0.14, 0.4, 0.58, 1.0), 1.26, 1.26, 1.92 , 4 , 0.88 , 6 , 0.69 ),
(77, "Iridium", "Ir", ( 0.09, 0.32, 0.52, 1.0), 1.27, 1.27, 1.87 , 4 , 0.68 ),
(78, "Platinum", "Pt", ( 0.81, 0.81, 0.87, 1.0), 1.30, 1.30, 1.83 , 2 , 0.80 , 4 , 0.65 ),
(79, "Gold", "Au", ( 1.0, 0.81, 0.13, 1.0), 1.34, 1.34, 1.79 , 1 , 1.37 , 3 , 0.85 ),
(80, "Mercury", "Hg", ( 0.72, 0.72, 0.81, 1.0), 1.49, 1.49, 1.76 , 1 , 1.27 , 2 , 1.10 ),
(81, "Thallium", "Tl", ( 0.65, 0.32, 0.30, 1.0), 1.48, 1.48, 2.08 , 1 , 1.47 , 3 , 0.95 ),
(82, "Lead", "Pb", ( 0.34, 0.34, 0.38, 1.0), 1.47, 1.47, 1.81 , 2 , 1.20 , 4 , 0.84 ),
(83, "Bismuth", "Bi", ( 0.61, 0.30, 0.70, 1.0), 1.46, 1.46, 1.63 , 1 , 0.98 , 3 , 0.96 , 5 , 0.74 ),
(84, "Polonium", "Po", ( 0.67, 0.36, 0.0, 1.0), 1.46, 1.46, 1.53 , 6 , 0.67 ),
(85, "Astatine", "At", ( 0.45, 0.30, 0.27, 1.0), 1.45, 1.45, 1.43 , -3 , 2.22 , 3 , 0.85 , 5 , 0.46 ),
(86, "Radon", "Rn", ( 0.25, 0.50, 0.58, 1.0), 1.00, 1.00, 1.34 ),
(87, "Francium", "Fr", ( 0.25, 0.0, 0.4, 1.0), 1.00, 1.00, 1.00 , 1 , 1.80 ),
(88, "Radium", "Ra", ( 0.0, 0.49, 0.0, 1.0), 1.00, 1.00, 1.00 , 2 , 1.43 ),
(89, "Actinium", "Ac", ( 0.43, 0.67, 0.98, 1.0), 1.00, 1.00, 1.00 , 3 , 1.18 ),
(90, "Thorium", "Th", ( 0.0, 0.72, 1.0, 1.0), 1.65, 1.65, 1.00 , 4 , 1.02 ),
(91, "Protactinium", "Pa", ( 0.0, 0.63, 1.0, 1.0), 1.00, 1.00, 1.00 , 3 , 1.13 , 4 , 0.98 , 5 , 0.89 ),
(92, "Uranium", "U", ( 0.0, 0.56, 1.0, 1.0), 1.42, 1.42, 1.00 , 4 , 0.97 , 6 , 0.80 ),
(93, "Neptunium", "Np", ( 0.0, 0.50, 1.0, 1.0), 1.00, 1.00, 1.00 , 3 , 1.10 , 4 , 0.95 , 7 , 0.71 ),
(94, "Plutonium", "Pu", ( 0.0, 0.41, 1.0, 1.0), 1.00, 1.00, 1.00 , 3 , 1.08 , 4 , 0.93 ),
(95, "Americium", "Am", ( 0.32, 0.36, 0.94, 1.0), 1.00, 1.00, 1.00 , 3 , 1.07 , 4 , 0.92 ),
(96, "Curium", "Cm", ( 0.47, 0.36, 0.89, 1.0), 1.00, 1.00, 1.00 ),
(97, "Berkelium", "Bk", ( 0.54, 0.30, 0.89, 1.0), 1.00, 1.00, 1.00 ),
(98, "Californium", "Cf", ( 0.63, 0.21, 0.83, 1.0), 1.00, 1.00, 1.00 ),
(99, "Einsteinium", "Es", ( 0.70, 0.12, 0.83, 1.0), 1.00, 1.00, 1.00 ),
(100, "Fermium", "Fm", ( 0.70, 0.12, 0.72, 1.0), 1.00, 1.00, 1.00 ),
(101, "Mendelevium", "Md", ( 0.70, 0.05, 0.65, 1.0), 1.00, 1.00, 1.00 ),
(102, "Nobelium", "No", ( 0.74, 0.05, 0.52, 1.0), 1.00, 1.00, 1.00 ),
(103, "Lawrencium", "Lr", ( 0.78, 0.0, 0.4, 1.0), 1.00, 1.00, 1.00 ),
(104, "Vacancy", "Vac", ( 0.5, 0.5, 0.5, 1.0), 1.00, 1.00, 1.00),
(105, "Default", "Default", ( 1.0, 1.0, 1.0, 1.0), 1.00, 1.00, 1.00),
(106, "Stick", "Stick", ( 0.5, 0.5, 0.5, 1.0), 1.00, 1.00, 1.00),
)
# The list 'ELEMENTS' contains all data of the elements and will be used during
# runtime. The list will be initialized with the fixed
# data from above via the class below (ElementProp). One fixed list (above),
# which cannot be changed, and a list of classes with same data (ELEMENTS) exist.
# The list 'ELEMENTS' can be modified by e.g. loading a separate custom
# data file.
ELEMENTS = []
# This is the class, which stores the properties for one element.
class ElementProp(object):
__slots__ = ('number',
'name',
'short_name',
'color',
'radii',
'radii_ionic',
'mat_P_BSDF',
'mat_Eevee')
def __init__(self,
number,
name,
short_name,
color,
radii,
radii_ionic,
mat_P_BSDF,
mat_Eevee):
self.number = number
self.name = name
self.short_name = short_name
self.color = color
self.radii = radii
self.radii_ionic = radii_ionic
self.mat_P_BSDF = mat_P_BSDF
self.mat_Eevee = mat_Eevee
class PBSDFProp(object):
__slots__ = ('Subsurface_method',
'Distribution',
'Subsurface_weight',
'Subsurface_radius',
'Metallic',
'Specular_ior_level',
'Specular_tint',
'Roughness',
'Anisotropic',
'Anisotropic_rotation',
'Sheen_weight',
'Sheen_tint',
'Coat_weight',
'Coat_roughness',
'IOR',
'Transmission_weight',
'Emission',
'Emission_strength',
'Alpha')
def __init__(self,
Subsurface_method,
Distribution,
Subsurface_weight,
Subsurface_radius,
Metallic,
Specular_ior_level,
Specular_tint,
Roughness,
Anisotropic,
Anisotropic_rotation,
Sheen_weight,
Sheen_tint,
Coat_weight,
Coat_roughness,
IOR,
Transmission_weight,
Emission,
Emission_strength,
Alpha):
self.Subsurface_method = Subsurface_method
self.Distribution = Distribution
self.Subsurface_weight = Subsurface_weight
self.Subsurface_radius = Subsurface_radius
self.Metallic = Metallic
self.Specular_ior_level = Specular_ior_level
self.Specular_tint = Specular_tint
self.Roughness = Roughness
self.Anisotropic = Anisotropic
self.Anisotropic_rotation = Anisotropic_rotation
self.Sheen_weight = Sheen_weight
self.Sheen_tint = Sheen_tint
self.Coat_weight = Coat_weight
self.Coat_roughness = Coat_roughness
self.IOR = IOR
self.Transmission_weight = Transmission_weight
self.Emission = Emission
self.Emission_strength = Emission_strength
self.Alpha = Alpha
class EeveeProp(object):
__slots__ = ('use_backface',
'blend_method',
'shadow_method',
'clip_threshold',
'use_screen_refraction',
'refraction_depth',
'use_sss_translucency',
'pass_index')
def __init__(self,
use_backface,
blend_method,
shadow_method,
clip_threshold,
use_screen_refraction,
refraction_depth,
use_sss_translucency,
pass_index):
self.use_backface = use_backface
self.blend_method = blend_method
self.shadow_method = shadow_method
self.clip_threshold = clip_threshold
self.use_screen_refraction = use_screen_refraction
self.refraction_depth = refraction_depth
self.use_sss_translucency = use_sss_translucency
self.pass_index = pass_index
# This function measures the distance between two selected objects.
def distance():
# In the 'EDIT' mode
if bpy.context.mode == 'EDIT_MESH':
atom = bpy.context.edit_object
bm = bmesh.from_edit_mesh(atom.data)
locations = []
for v in bm.verts:
if v.select:
locations.append(atom.matrix_world @ v.co)
if len(locations) > 1:
location1 = locations[0]
location2 = locations[1]
else:
return "N.A"
# In the 'OBJECT' mode
else:
if len(bpy.context.selected_objects) > 1:
location1 = bpy.context.selected_objects[0].location
location2 = bpy.context.selected_objects[1].location
else:
return "N.A."
dv = location2 - location1
dist = str(dv.length)
pos = str.find(dist, ".")
dist = dist[:pos+4]
dist = dist + " A"
return dist
def choose_objects(action_type,
radius_all,
radius_pm,
radius_type,
radius_type_ionic,
sticks_all):
# Note all selected objects first.
change_objects_all = []
for atom in bpy.context.selected_objects:
change_objects_all.append(atom)
# This is very important now: If there are dupliverts structures, note
# only the parents and NOT the children! Otherwise the double work is
# done or the system can even crash if objects are deleted. - The
# chidlren are accessed anyways (see below).
change_objects = []
for atom in change_objects_all:
if atom.parent != None:
FLAG = False
for atom2 in change_objects:
if atom2 == atom.parent:
FLAG = True
if FLAG == False:
change_objects.append(atom)
else:
change_objects.append(atom)
# And now, consider all objects, which are in the list 'change_objects'.
for atom in change_objects:
if len(atom.children) != 0:
for atom_child in atom.children:
if atom_child.type in {'SURFACE', 'MESH', 'META'}:
modify_objects(action_type,
atom_child,
radius_all,
radius_pm,
radius_type,
radius_type_ionic,
sticks_all)
else:
if atom.type in {'SURFACE', 'MESH', 'META'}:
modify_objects(action_type,
atom,
radius_all,
radius_pm,
radius_type,
radius_type_ionic,
sticks_all)
# Modifying the radius of a selected atom or stick
def modify_objects(action_type,
atom,
radius_all,
radius_pm,
radius_type,
radius_type_ionic,
sticks_all):
# Modify atom radius (in pm)
if action_type == "ATOM_RADIUS_PM" and "STICK" not in atom.name.upper():
if radius_pm[0] in atom.name:
atom.scale = (radius_pm[1]/100,) * 3
# Modify atom radius (all selected)
if action_type == "ATOM_RADIUS_ALL" and "STICK" not in atom.name.upper():
atom.scale *= radius_all
# Modify atom radius (type, van der Waals, atomic or ionic)
if action_type == "ATOM_RADIUS_TYPE" and "STICK" not in atom.name.upper():
for element in ELEMENTS:
if element.name in atom.name:
# For ionic radii
if radius_type == '3':
charge_states = element.radii_ionic[::2]
charge_radii = element.radii_ionic[1::2]
charge_state_chosen = int(radius_type_ionic) - 4
find = (lambda searchList, elem:
[[i for i, x in enumerate(searchList) if x == e]
for e in elem])
index = find(charge_states,[charge_state_chosen])[0]
# Is there a charge state?
if index != []:
atom.scale = (charge_radii[index[0]],) * 3
# For atomic and van der Waals radii.
else:
atom.scale = (element.radii[int(radius_type)],) * 3
# Modify atom sticks
if (action_type == "STICKS_RADIUS_ALL" and 'STICK' in atom.name.upper() and
('CUP' in atom.name.upper() or
'CYLINDER' in atom.name.upper())):
# For dupliverts structures only: Make the cylinder or cup visible
# first, otherwise one cannot go into EDIT mode. Note that 'atom' here
# is in fact a 'stick' (cylinder or cup).
# First, identify if it is a normal cylinder object or a dupliverts
# structure. The identifier for a dupliverts structure is the parent's
# name, which includes "_sticks_mesh"
if "_sticks_mesh" in atom.parent.name:
atom.hide_set(False)
bpy.context.view_layer.objects.active = atom
bpy.ops.object.mode_set(mode='EDIT', toggle=False)
bm = bmesh.from_edit_mesh(atom.data)
locations = []
for v in bm.verts:
locations.append(v.co)
center = Vector((0.0,0.0,0.0))
center = sum([location for location in locations], center)/len(locations)
radius = sum([(loc[0]-center[0])**2+(loc[1]-center[1])**2
for loc in locations], 0)
radius_new = radius * sticks_all
for v in bm.verts:
v.co[0] = ((v.co[0] - center[0]) / radius) * radius_new + center[0]
v.co[1] = ((v.co[1] - center[1]) / radius) * radius_new + center[1]
bpy.ops.object.mode_set(mode='OBJECT', toggle=False)
# Hide again the representative stick (cylinder or cup) if it is a
# dupliverts structure.
if "_sticks_mesh" in atom.parent.name:
atom.hide_set(True)
bpy.context.view_layer.objects.active = None
# Change the atom objects
if action_type == "ATOM_REPLACE_OBJ" and "STICK" not in atom.name.upper():
scn = bpy.context.scene.atom_blend
material = atom.active_material
new_material = draw_obj_material(scn.replace_objs_material, material)
# Special object (like halo, etc.)
if scn.replace_objs_special != '0':
atom = draw_obj_special(scn.replace_objs_special, atom)
# Standard geometrical objects
else:
# If the atom shape shall not be changed, then:
if scn.replace_objs == '0':
atom.active_material = new_material
# If the atom shape shall change, then:
else:
atom = draw_obj(scn.replace_objs, atom, new_material)
# Find the sticks, if present.
sticks_cylinder, sticks_cup = find_sticks_of_atom(atom)
# Dupliverts sticks
if sticks_cylinder != None and sticks_cup != None:
sticks_cylinder.active_material = new_material
sticks_cup.active_material = new_material
if sticks_cylinder != None and sticks_cup == None:
# Normal sticks
if type(sticks_cylinder) == list:
for stick in sticks_cylinder:
stick.active_material = new_material
# Skin sticks
else:
sticks_cylinder.active_material = new_material
# If the atom is the representative ball of a dupliverts structure,
# then make it invisible.
if atom.parent != None:
atom.hide_set(True)
# Default shape and colors for atoms
if action_type == "ATOM_DEFAULT_OBJ" and "STICK" not in atom.name.upper():
scn = bpy.context.scene.atom_blend
# We first obtain the element form the list of elements.
for element in ELEMENTS:
if element.name in atom.name:
break
# Create now a new material with normal properties. Note that the
# 'normal material' initially used during the import could have been
# deleted by the user. This is why we create a new one.
if "vacancy" in atom.name.lower():
new_material = draw_obj_material('2', atom.active_material)
else:
new_material = draw_obj_material('1', atom.active_material)
# Assign now the correct color.
mat_P_BSDF = next(n for n in new_material.node_tree.nodes
if n.type == "BSDF_PRINCIPLED")
mat_P_BSDF.inputs['Base Color'].default_value = element.color
new_material.name = element.name + "_normal"
# Create a new atom because the current atom might have any kind
# of shape. For this, we use a definition from below since it also
# deletes the old atom.
if "vacancy" in atom.name.lower():
new_atom = draw_obj('2', atom, new_material)
else:
new_atom = draw_obj('1b', atom, new_material)
# Now assign the material properties, name and size.
new_atom.active_material = new_material
new_atom.name = element.name + "_ball"
new_atom.scale = (element.radii[0],) * 3
# Find the sticks, if present.
sticks_cylinder, sticks_cup = find_sticks_of_atom(new_atom)
# Dupliverts sticks
if sticks_cylinder != None and sticks_cup != None:
sticks_cylinder.active_material = new_material
sticks_cup.active_material = new_material
if sticks_cylinder != None and sticks_cup == None:
# Normal sticks
if type(sticks_cylinder) == list:
for stick in sticks_cylinder:
stick.active_material = new_material
# Skin sticks
else:
sticks_cylinder.active_material = new_material
# Separating atoms from a dupliverts structure.
def separate_atoms(scn):
# Get the mesh.
mesh = bpy.context.edit_object
# Do nothing if it is not a dupliverts structure.
if not mesh.instance_type == "VERTS":
return {'FINISHED'}
# This is the name of the mesh
mesh_name = mesh.name
# Get the collection
coll = mesh.users_collection[0]
# Get the coordinates of the selected vertices (atoms)
bm = bmesh.from_edit_mesh(mesh.data)
locations = []
for v in bm.verts:
if v.select:
locations.append(mesh.matrix_world @ v.co)
# Free memory
bm.free()
# Delete already the selected vertices
bpy.ops.mesh.delete(type='VERT')
# Find the representative ball within the collection.
for obj in coll.objects:
if obj.parent != None:
if obj.parent.name == mesh_name:
break
# Create balls and put them at the places where the vertices (atoms) have
# been before.
for location in locations:
obj_dupli = obj.copy()
obj_dupli.data = obj.data.copy()
obj_dupli.parent = None
coll.objects.link(obj_dupli)
obj_dupli.location = location
obj_dupli.name = obj.name + "_sep"
# Do not hide the object!
obj_dupli.hide_set(False)
bpy.ops.object.mode_set(mode='OBJECT', toggle=False)
bpy.context.view_layer.objects.active = mesh
# Prepare a new material
def draw_obj_material(material_type, material):
mat_P_BSDF_default = next(n for n in material.node_tree.nodes
if n.type == "BSDF_PRINCIPLED")
default_color = mat_P_BSDF_default.inputs['Base Color'].default_value
if material_type == '0': # Unchanged
material_new = material
if material_type == '1': # Normal
# We create again the 'normal' material. Why? It's because the old
# one could have been deleted by the user during the course of the
# user's work in Blender ... .
material_new = bpy.data.materials.new(material.name + "_normal")
material_new.use_nodes = True
mat_P_BSDF = next(n for n in material_new.node_tree.nodes
if n.type == "BSDF_PRINCIPLED")
mat_P_BSDF.inputs['Base Color'].default_value = default_color
mat_P_BSDF.inputs['Metallic'].default_value = 0.0
mat_P_BSDF.inputs['Specular IOR Level'].default_value = 0.5
mat_P_BSDF.inputs['Roughness'].default_value = 0.5
mat_P_BSDF.inputs['Coat Roughness'].default_value = 0.03
mat_P_BSDF.inputs['IOR'].default_value = 1.45
mat_P_BSDF.inputs['Transmission Weight'].default_value = 0.0
mat_P_BSDF.inputs['Alpha'].default_value = 1.0
# Some additional stuff for eevee.
material_new.blend_method = 'OPAQUE'
material_new.shadow_method = 'OPAQUE'
if material_type == '2': # Transparent
material_new = bpy.data.materials.new(material.name + "_transparent")
material_new.use_nodes = True
mat_P_BSDF = next(n for n in material_new.node_tree.nodes
if n.type == "BSDF_PRINCIPLED")
mat_P_BSDF.inputs['Base Color'].default_value = default_color
mat_P_BSDF.inputs['Metallic'].default_value = 0.0
mat_P_BSDF.inputs['Specular IOR Level'].default_value = 0.15
mat_P_BSDF.inputs['Roughness'].default_value = 0.2
mat_P_BSDF.inputs['Coat Roughness'].default_value = 0.37
mat_P_BSDF.inputs['IOR'].default_value = 1.45
mat_P_BSDF.inputs['Transmission Weight'].default_value = 0.8
mat_P_BSDF.inputs['Alpha'].default_value = 0.4
# Some additional stuff for eevee.
material_new.blend_method = 'HASHED'
material_new.shadow_method = 'HASHED'
material_new.use_backface_culling = False
if material_type == '3': # Reflecting
material_new = bpy.data.materials.new(material.name + "_reflecting")
material_new.use_nodes = True
mat_P_BSDF = next(n for n in material_new.node_tree.nodes
if n.type == "BSDF_PRINCIPLED")
mat_P_BSDF.inputs['Base Color'].default_value = default_color
mat_P_BSDF.inputs['Metallic'].default_value = 0.7
mat_P_BSDF.inputs['Specular IOR Level'].default_value = 0.15
mat_P_BSDF.inputs['Roughness'].default_value = 0.1
mat_P_BSDF.inputs['Coat Roughness'].default_value = 0.5
mat_P_BSDF.inputs['IOR'].default_value = 0.8
mat_P_BSDF.inputs['Transmission Weight'].default_value = 0.0
mat_P_BSDF.inputs['Alpha'].default_value = 1.0
# Some additional stuff for eevee.
material_new.blend_method = 'OPAQUE'
material_new.shadow_method = 'OPAQUE'
if material_type == '4': # Transparent + reflecting
material_new = bpy.data.materials.new(material.name + "_trans+refl")
material_new.use_nodes = True
mat_P_BSDF = next(n for n in material_new.node_tree.nodes
if n.type == "BSDF_PRINCIPLED")
mat_P_BSDF.inputs['Base Color'].default_value = default_color
mat_P_BSDF.inputs['Metallic'].default_value = 0.5
mat_P_BSDF.inputs['Specular IOR Level'].default_value = 0.15
mat_P_BSDF.inputs['Roughness'].default_value = 0.05
mat_P_BSDF.inputs['Coat Roughness'].default_value = 0.37
mat_P_BSDF.inputs['IOR'].default_value = 1.45
mat_P_BSDF.inputs['Transmission Weight'].default_value = 0.6
mat_P_BSDF.inputs['Alpha'].default_value = 0.6
# Some additional stuff for eevee.
material_new.blend_method = 'HASHED'
material_new.shadow_method = 'HASHED'
material_new.use_backface_culling = False
# Always, when the material is changed, a new name is created. Note that
# this makes sense: Imagine, an other object uses the same material as the
# selected one. After changing the material of the selected object the old
# material should certainly not change and remain the same.
if material_type in {'1','2','3','4'}:
if "_repl" in material.name:
pos = material.name.rfind("_repl")
if material.name[pos+5:].isdigit():
counter = int(material.name[pos+5:])
material_new.name = material.name[:pos]+"_repl"+str(counter+1)
else:
material_new.name = material.name+"_repl1"
else:
material_new.name = material.name+"_repl1"
material_new.diffuse_color = material.diffuse_color
return material_new
# Get the collection of an object.
def get_collection_object(obj):
coll_all = obj.users_collection
if len(coll_all) > 0:
coll = coll_all[0]
else:
coll = bpy.context.scene.collection
return coll
# Find the sticks of an atom.
def find_sticks_of_atom(atom):
# Initialization of the stick objects 'cylinder' and 'cup'.
sticks_cylinder = None
sticks_cup = None
# This is for dupliverts structures.
if atom.parent != None:
D = bpy.data
C = bpy.context
# Get a list of all scenes.
cols_scene = [c for c in D.collections if C.scene.user_of_id(c)]
# This is the collection where the atom is inside.
col_atom = atom.parent.users_collection[0]
# Get the parent collection of the latter collection.
col_parent = [c for c in cols_scene if c.user_of_id(col_atom)][0]
# Get **all** children collections inside this parent collection.
parent_childrens = col_parent.children_recursive
# This is for dupliverts stick structures now: for each child
# collection do:
for child in parent_childrens:
# It should not have the name of the atom collection.
if child.name != col_atom.name:
# If the sticks are inside then ...
if "sticks" in child.name:
# For all objects do ...
for obj in child.objects:
# If the stick objects are inside then note them.
if "sticks_cylinder" in obj.name:
sticks_cylinder = obj
if "sticks_cup" in obj.name:
sticks_cup = obj
# No dupliverts stick structures found? Then lets search for
# 'normal' and 'skin' sticks. Such sticks are in the collection
# 'Sticks' of the atomic structure.
if sticks_cylinder == None and sticks_cup == None:
# Get the grandparent collection of the parent collection.
col_grandparent = [c for c in cols_scene if c.user_of_id(col_parent)][0]
# Skin sticks:
list_objs = col_grandparent.objects
for obj in list_objs:
if "Sticks" in obj.name:
sticks_cylinder = obj
break
# Normal sticks
if sticks_cylinder == None:
# For each child collection do:
for child in col_grandparent.children_recursive:
# If the sticks are inside then ...
if "Sticks_cylinders" in child.name:
sticks_cylinder = []
for obj in child.objects:
sticks_cylinder.append(obj)
break
# Return the stick objects 'cylinder' and 'cup'.
#
# Dupliverts sticks => sticks_cylinder = 1, sticks_cup = 1
# Skin sticks => sticks_cylinder = 1, sticks_cup = None
# Normal sticks => sticks_cylinder = [n], sticks_cup = None
return sticks_cylinder, sticks_cup
# Draw an object (e.g. cube, sphere, cylinder, ...)
def draw_obj(atom_shape, atom, new_material):
# No change
if atom_shape == '0':
return None
if atom_shape == '1a': #Sphere mesh
bpy.ops.mesh.primitive_uv_sphere_add(
segments=32,
ring_count=32,
radius=1,
align='WORLD',
enter_editmode=False,
location=atom.location,
rotation=(0, 0, 0))
if atom_shape == '1b': #Sphere NURBS
bpy.ops.surface.primitive_nurbs_surface_sphere_add(
align='WORLD',
enter_editmode=False,
location=atom.location,
rotation=(0.0, 0.0, 0.0))
if atom_shape == '2': #Cube
bpy.ops.mesh.primitive_cube_add(
align='WORLD',
enter_editmode=False,
location=atom.location,
rotation=(0.0, 0.0, 0.0))
if atom_shape == '3': #Plane
bpy.ops.mesh.primitive_plane_add(
align='WORLD',
enter_editmode=False,
location=atom.location,
rotation=(0.0, 0.0, 0.0))
if atom_shape == '4a': #Circle
bpy.ops.mesh.primitive_circle_add(
vertices=32,
radius=1,
fill_type='NOTHING',
align='WORLD',
enter_editmode=False,
location=atom.location,
rotation=(0, 0, 0))
if atom_shape == '4b': #Circle NURBS
bpy.ops.surface.primitive_nurbs_surface_circle_add(
align='WORLD',
enter_editmode=False,
location=atom.location,
rotation=(0, 0, 0))
if atom_shape in {'5a','5b','5c','5d','5e'}: #Icosphere
index = {'5a':1,'5b':2,'5c':3,'5d':4,'5e':5}
bpy.ops.mesh.primitive_ico_sphere_add(
subdivisions=int(index[atom_shape]),
radius=1,
align='WORLD',
enter_editmode=False,
location=atom.location,
rotation=(0, 0, 0))
if atom_shape == '6a': #Cylinder
bpy.ops.mesh.primitive_cylinder_add(
vertices=32,
radius=1,
depth=2,
end_fill_type='NGON',
align='WORLD',
enter_editmode=False,
location=atom.location,
rotation=(0, 0, 0))
if atom_shape == '6b': #Cylinder NURBS
bpy.ops.surface.primitive_nurbs_surface_cylinder_add(
align='WORLD',
enter_editmode=False,
location=atom.location,
rotation=(0, 0, 0))
if atom_shape == '7': #Cone
bpy.ops.mesh.primitive_cone_add(
vertices=32,
radius1=1,
radius2=0,
depth=2,
end_fill_type='NGON',
align='WORLD',
enter_editmode=False,
location=atom.location,
rotation=(0, 0, 0))
if atom_shape == '8a': #Torus
bpy.ops.mesh.primitive_torus_add(
rotation=(0, 0, 0),
location=atom.location,
align='WORLD',
major_radius=1,
minor_radius=0.25,
major_segments=48,
minor_segments=12,
abso_major_rad=1,
abso_minor_rad=0.5)
if atom_shape == '8b': #Torus NURBS
bpy.ops.surface.primitive_nurbs_surface_torus_add(
align='WORLD',
enter_editmode=False,
location=atom.location,
rotation=(0, 0, 0))
new_atom = bpy.context.view_layer.objects.active
new_atom.scale = atom.scale + Vector((0.0,0.0,0.0))
new_atom.name = atom.name
new_atom.select_set(True)
new_atom.active_material = new_material
# If it is the representative object of a duplivert structure then
# transfer the parent and hide the new object.
if atom.parent != None:
new_atom.parent = atom.parent
new_atom.hide_set(True)
# Note the collection where the old object was placed into.
coll_old_atom = get_collection_object(atom)
# Note the collection where the new object was placed into.
coll_new_atom_past = get_collection_object(new_atom)
# If it is not the same collection then ...
if coll_new_atom_past != coll_old_atom:
# Put the new object into the collection of the old object and ...
coll_old_atom.objects.link(new_atom)
# ... unlink the new atom from its original collection.
coll_new_atom_past.objects.unlink(new_atom)
# If necessary, remove the childrens of the old object.
for child in atom.children:
bpy.ops.object.select_all(action='DESELECT')
child.hide_set(True)
child.select_set(True)
child.parent = None
coll_child = get_collection_object(child)
coll_child.objects.unlink(child)
bpy.ops.object.delete()
# Deselect everything
bpy.ops.object.select_all(action='DESELECT')
# Make the old atom visible.
atom.hide_set(True)
# Select the old atom.
atom.select_set(True)
# Remove the parent if necessary.
atom.parent = None
# Unlink the old object from the collection.
coll_old_atom.objects.unlink(atom)
# Delete the old atom
bpy.ops.object.delete()
#if "_F2+_center" or "_F+_center" or "_F0_center" in coll_old_atom:
# print("Delete the collection")
return new_atom
# Draw a special object (e.g. halo, etc. ...)
def draw_obj_special(atom_shape, atom):
# Note the collection where 'atom' is placed into.
coll_atom = get_collection_object(atom)
# Now, create a collection for the new objects
coll_new = atom.name
# Create the new collection and ...
coll_new = bpy.data.collections.new(coll_new)
# ... link it to the collection, which contains 'atom'.
coll_atom.children.link(coll_new)
# Get the color of the selected atom.
material = atom.active_material
mat_P_BSDF_default = next(n for n in material.node_tree.nodes
if n.type == "BSDF_PRINCIPLED")
default_color = mat_P_BSDF_default.inputs['Base Color'].default_value
# Create first a cube
bpy.ops.mesh.primitive_cube_add(align='WORLD',
enter_editmode=False,
location=atom.location,
rotation=(0.0, 0.0, 0.0))
cube = bpy.context.view_layer.objects.active
cube.scale = atom.scale + Vector((0.0,0.0,0.0))
cube.select_set(True)
# F2+ center
if atom_shape == '1':
cube.name = atom.name + "_F2+_vac"
# New material for this cube
material_new = bpy.data.materials.new(atom.name + "_F2+_vac")
material_new.use_nodes = True
mat_P_BSDF = next(n for n in material_new.node_tree.nodes
if n.type == "BSDF_PRINCIPLED")
mat_P_BSDF.inputs['Base Color'].default_value = default_color
mat_P_BSDF.inputs['Metallic'].default_value = 0.7
mat_P_BSDF.inputs['Specular IOR Level'].default_value = 0.0
mat_P_BSDF.inputs['Roughness'].default_value = 0.65
mat_P_BSDF.inputs['Coat Roughness'].default_value = 0.0
mat_P_BSDF.inputs['IOR'].default_value = 1.45
mat_P_BSDF.inputs['Transmission Weight'].default_value = 0.6
mat_P_BSDF.inputs['Alpha'].default_value = 0.6
# Some additional stuff for eevee.
material_new.blend_method = 'HASHED'
material_new.shadow_method = 'HASHED'
material_new.use_backface_culling = False
cube.active_material = material_new
# Put a point lamp inside the defect.
lamp_data = bpy.data.lights.new(name=atom.name + "_F2+_lamp", type="POINT")
lamp_data.distance = atom.scale[0] * 2.0
lamp_data.energy = 2000.0
lamp_data.color = (0.8, 0.8, 0.8)
lamp = bpy.data.objects.new(atom.name + "_F2+_lamp", lamp_data)
lamp.location = Vector((0.0, 0.0, 0.0))
bpy.context.collection.objects.link(lamp)
lamp.parent = cube
# The new 'atom' is the F2+ defect
new_atom = cube
# Note the collection where all the new objects were placed into.
# We use only one object, the cube
coll_ori = get_collection_object(cube)
# If it is not the same collection then ...
if coll_ori != coll_new:
# Put all new objects into the new collection and ...
coll_new.objects.link(cube)
coll_new.objects.link(lamp)
# ... unlink them from their original collection.
coll_ori.objects.unlink(cube)
coll_ori.objects.unlink(lamp)
coll_new.name = atom.name + "_F2+_center"
if atom.parent != None:
cube.parent = atom.parent
cube.hide_set(True)
lamp.hide_set(True)
# F+ center
if atom_shape == '2':
cube.name = atom.name + "_F2+_vac"
# New material for this cube
material_new = bpy.data.materials.new(atom.name + "_F2+_vac")
material_new.use_nodes = True
mat_P_BSDF = next(n for n in material_new.node_tree.nodes
if n.type == "BSDF_PRINCIPLED")
mat_P_BSDF.inputs['Base Color'].default_value = [0.0, 0.0, 0.8, 1.0]
mat_P_BSDF.inputs['Metallic'].default_value = 0.7
mat_P_BSDF.inputs['Specular IOR Level'].default_value = 0.0
mat_P_BSDF.inputs['Roughness'].default_value = 0.65
mat_P_BSDF.inputs['Coat Roughness'].default_value = 0.0
mat_P_BSDF.inputs['IOR'].default_value = 1.45
mat_P_BSDF.inputs['Transmission Weight'].default_value = 0.6
mat_P_BSDF.inputs['Alpha'].default_value = 0.6
# Some additional stuff for eevee.
material_new.blend_method = 'HASHED'
material_new.shadow_method = 'HASHED'
material_new.use_backface_culling = False
cube.active_material = material_new
# Create now an electron
scale = atom.scale / 10.0
bpy.ops.surface.primitive_nurbs_surface_sphere_add(
align='WORLD',
enter_editmode=False,
location=(0.0, 0.0, 0.0),
rotation=(0.0, 0.0, 0.0))
electron = bpy.context.view_layer.objects.active
electron.scale = scale
electron.name = atom.name + "_F+_electron"
electron.parent = cube
# New material for the electron
material_electron = bpy.data.materials.new(atom.name + "_F+-center")
material_electron.use_nodes = True
mat_P_BSDF = next(n for n in material_electron.node_tree.nodes
if n.type == "BSDF_PRINCIPLED")
mat_P_BSDF.inputs['Base Color'].default_value = [0.0, 0.0, 0.8, 1.0]
mat_P_BSDF.inputs['Metallic'].default_value = 0.8
mat_P_BSDF.inputs['Specular IOR Level'].default_value = 0.0
mat_P_BSDF.inputs['Roughness'].default_value = 0.3
mat_P_BSDF.inputs['Coat Roughness'].default_value = 0.0
mat_P_BSDF.inputs['IOR'].default_value = 1.45
mat_P_BSDF.inputs['Transmission Weight'].default_value = 0.6
mat_P_BSDF.inputs['Alpha'].default_value = 1.0
# Some additional stuff for eevee.
material_electron.blend_method = 'OPAQUE'
material_electron.shadow_method = 'OPAQUE'
material_electron.use_backface_culling = False
electron.active_material = material_electron
# Put a point lamp inside the electron
lamp_data = bpy.data.lights.new(name=atom.name + "_F+_lamp", type="POINT")
lamp_data.distance = atom.scale[0] * 2.0
lamp_data.energy = 100000.0
lamp_data.color = (0.0, 0.0, 0.8)
lamp = bpy.data.objects.new(atom.name + "_F+_lamp", lamp_data)
lamp.location = Vector((scale[0]*1.5, 0.0, 0.0))
bpy.context.collection.objects.link(lamp)
lamp.parent = cube
# The new 'atom' is the F+ defect complex + lamp
new_atom = cube
# Note the collection where all the new objects were placed into.
# We use only one object, the cube
coll_ori = get_collection_object(cube)
# If it is not the same collection then ...
if coll_ori != coll_new:
# Put all new objects into the new collection and ...
coll_new.objects.link(cube)
coll_new.objects.link(electron)
coll_new.objects.link(lamp)
# ... unlink them from their original collection.
coll_ori.objects.unlink(cube)
coll_ori.objects.unlink(electron)
coll_ori.objects.unlink(lamp)
coll_new.name = atom.name + "_F+_center"
if atom.parent != None:
cube.parent = atom.parent
cube.hide_set(True)
electron.hide_set(True)
lamp.hide_set(True)
# F0 center
if atom_shape == '3':
cube.name = atom.name + "_F2+_vac"
# New material for this cube
material_new = bpy.data.materials.new(atom.name + "_F2+_vac")
material_new.use_nodes = True
mat_P_BSDF = next(n for n in material_new.node_tree.nodes
if n.type == "BSDF_PRINCIPLED")
mat_P_BSDF.inputs['Base Color'].default_value = [0.8, 0.0, 0.0, 1.0]
mat_P_BSDF.inputs['Metallic'].default_value = 0.7
mat_P_BSDF.inputs['Specular IOR Level'].default_value = 0.0
mat_P_BSDF.inputs['Roughness'].default_value = 0.65
mat_P_BSDF.inputs['Coat Roughness'].default_value = 0.0
mat_P_BSDF.inputs['IOR'].default_value = 1.45
mat_P_BSDF.inputs['Transmission Weight'].default_value = 0.6
mat_P_BSDF.inputs['Alpha'].default_value = 0.6
# Some additional stuff for eevee.
material_new.blend_method = 'HASHED'
material_new.shadow_method = 'HASHED'
material_new.use_backface_culling = False
cube.active_material = material_new
# Create now two electrons ... .
scale = atom.scale / 10.0
bpy.ops.surface.primitive_nurbs_surface_sphere_add(
align='WORLD',
enter_editmode=False,
location=(scale[0]*1.5,0.0,0.0),
rotation=(0.0, 0.0, 0.0))
electron1 = bpy.context.view_layer.objects.active
electron1.scale = scale
electron1.name = atom.name + "_F0_electron_1"
electron1.parent = cube
bpy.ops.surface.primitive_nurbs_surface_sphere_add(
align='WORLD',
enter_editmode=False,
location=(-scale[0]*1.5,0.0,0.0),
rotation=(0.0, 0.0, 0.0))
electron2 = bpy.context.view_layer.objects.active
electron2.scale = scale
electron2.name = atom.name + "_F0_electron_2"
electron2.parent = cube
# Create a new material for the two electrons.
material_electron = bpy.data.materials.new(atom.name + "_F0-center")
material_electron.use_nodes = True
mat_P_BSDF = next(n for n in material_electron.node_tree.nodes
if n.type == "BSDF_PRINCIPLED")
mat_P_BSDF.inputs['Base Color'].default_value = [0.0, 0.0, 0.8, 1.0]
mat_P_BSDF.inputs['Metallic'].default_value = 0.8
mat_P_BSDF.inputs['Specular IOR Level'].default_value = 0.0
mat_P_BSDF.inputs['Roughness'].default_value = 0.3
mat_P_BSDF.inputs['Coat Roughness'].default_value = 0.0
mat_P_BSDF.inputs['IOR'].default_value = 1.45
mat_P_BSDF.inputs['Transmission Weight'].default_value = 0.6
mat_P_BSDF.inputs['Alpha'].default_value = 1.0
# Some additional stuff for eevee.
material_electron.blend_method = 'OPAQUE'
material_electron.shadow_method = 'OPAQUE'
material_electron.use_backface_culling = False
# We assign the materials to the two electrons.
electron1.active_material = material_electron
electron2.active_material = material_electron
# Put two point lamps inside the electrons.
lamp1_data = bpy.data.lights.new(name=atom.name + "_F0_lamp_1", type="POINT")
lamp1_data.distance = atom.scale[0] * 2.0
lamp1_data.energy = 20000.0
lamp1_data.color = (0.8, 0.0, 0.0)
lamp1 = bpy.data.objects.new(atom.name + "_F0_lamp", lamp1_data)
lamp1.location = Vector((scale[0]*1.5, 0.0, 0.0))
bpy.context.collection.objects.link(lamp1)
lamp1.parent = cube
lamp2_data = bpy.data.lights.new(name=atom.name + "_F0_lamp_2", type="POINT")
lamp2_data.distance = atom.scale[0] * 2.0
lamp2_data.energy = 20000.0
lamp2_data.color = (0.8, 0.0, 0.0)
lamp2 = bpy.data.objects.new(atom.name + "_F0_lamp", lamp2_data)
lamp2.location = Vector((-scale[0]*1.5, 0.0, 0.0))
bpy.context.collection.objects.link(lamp2)
lamp2.parent = cube
# The new 'atom' is the F0 defect complex + lamps
new_atom = cube
# Note the collection where all the new objects were placed into.
# We use only one object, the cube
coll_ori = get_collection_object(cube)
# If it is not the same collection then ...
if coll_ori != coll_new:
# Put all new objects into the collection of 'atom' and ...
coll_new.objects.link(cube)
coll_new.objects.link(electron1)
coll_new.objects.link(electron2)
coll_new.objects.link(lamp1)
coll_new.objects.link(lamp2)
# ... unlink them from their original collection.
coll_ori.objects.unlink(cube)
coll_ori.objects.unlink(electron1)
coll_ori.objects.unlink(electron2)
coll_ori.objects.unlink(lamp1)
coll_ori.objects.unlink(lamp2)
coll_new.name = atom.name + "_F0_center"
if atom.parent != None:
cube.parent = atom.parent
cube.hide_set(True)
electron1.hide_set(True)
electron2.hide_set(True)
lamp1.hide_set(True)
lamp2.hide_set(True)
# Deselect everything
bpy.ops.object.select_all(action='DESELECT')
# Make the old atom visible.
atom.hide_set(True)
# Select the old atom.
atom.select_set(True)
# Remove the parent if necessary.
atom.parent = None
# Unlink the old object from the collection.
coll_atom.objects.unlink(atom)
# Delete the old atom
bpy.ops.object.delete()
return new_atom
# Initialization of the list 'ELEMENTS'.
def read_elements():
del ELEMENTS[:]
for item in ELEMENTS_DEFAULT:
# All three radii into a list
radii = [item[4],item[5],item[6]]
# The handling of the ionic radii will be done later. So far, it is an
# empty list.
radii_ionic = item[7:]
li = ElementProp(item[0], item[1], item[2], item[3], radii, radii_ionic, [], [])
ELEMENTS.append(li)
# Custom data file: changing color and radii by using the list 'ELEMENTS'.
def custom_datafile_change_atom_props():
for atom in bpy.context.selected_objects:
FLAG = False
if len(atom.children) != 0:
child = atom.children[0]
if child.type in {'SURFACE', 'MESH', 'META'}:
for element in ELEMENTS:
if element.name in atom.name:
obj = child
e = element
FLAG = True
else:
if atom.type in {'SURFACE', 'MESH', 'META'}:
for element in ELEMENTS:
if element.name in atom.name:
obj = atom
e = element
FLAG = True
if FLAG:
obj.scale = (e.radii[0],) * 3
mat = obj.active_material
mat_P_BSDF = next(n for n in mat.node_tree.nodes
if n.type == "BSDF_PRINCIPLED")
mat_P_BSDF.inputs['Base Color'].default_value = e.color
mat_P_BSDF.subsurface_method = e.mat_P_BSDF.Subsurface_method
mat_P_BSDF.distribution = e.mat_P_BSDF.Distribution
mat_P_BSDF.inputs['Subsurface Weight'].default_value = e.mat_P_BSDF.Subsurface_weight
mat_P_BSDF.inputs['Subsurface Radius'].default_value = e.mat_P_BSDF.Subsurface_radius
mat_P_BSDF.inputs['Metallic'].default_value = e.mat_P_BSDF.Metallic
mat_P_BSDF.inputs['Specular IOR Level'].default_value = e.mat_P_BSDF.Specular_ior_level
mat_P_BSDF.inputs['Specular Tint'].default_value = e.mat_P_BSDF.Specular_tint
mat_P_BSDF.inputs['Roughness'].default_value = e.mat_P_BSDF.Roughness
mat_P_BSDF.inputs['Anisotropic'].default_value = e.mat_P_BSDF.Anisotropic
mat_P_BSDF.inputs['Anisotropic Rotation'].default_value = e.mat_P_BSDF.Anisotropic_rotation
mat_P_BSDF.inputs['Sheen Weight'].default_value = e.mat_P_BSDF.Sheen_weight
mat_P_BSDF.inputs['Sheen Tint'].default_value = e.mat_P_BSDF.Sheen_tint
mat_P_BSDF.inputs['Coat Weight'].default_value = e.mat_P_BSDF.Coat_weight
mat_P_BSDF.inputs['Coat Roughness'].default_value = e.mat_P_BSDF.Coat_roughness
mat_P_BSDF.inputs['IOR'].default_value = e.mat_P_BSDF.IOR
mat_P_BSDF.inputs['Transmission Weight'].default_value = e.mat_P_BSDF.Transmission_weight
mat_P_BSDF.inputs['Emission'].default_value = e.mat_P_BSDF.Emission
mat_P_BSDF.inputs['Emission Strength'].default_value = e.mat_P_BSDF.Emission_strength
mat_P_BSDF.inputs['Alpha'].default_value = e.mat_P_BSDF.Alpha
mat.use_backface_culling = e.mat_Eevee.use_backface
mat.blend_method = e.mat_Eevee.blend_method
mat.shadow_method = e.mat_Eevee.shadow_method
mat.alpha_threshold = e.mat_Eevee.clip_threshold
mat.use_screen_refraction = e.mat_Eevee.use_screen_refraction
mat.refraction_depth = e.mat_Eevee.refraction_depth
mat.use_sss_translucency = e.mat_Eevee.use_sss_translucency
mat.pass_index = e.mat_Eevee.pass_index
FLAG = False
bpy.ops.object.select_all(action='DESELECT')
# Reading a custom data file and modifying the list 'ELEMENTS'.
def custom_datafile(path_datafile):
if path_datafile == "":
return False
path_datafile = bpy.path.abspath(path_datafile)
if os.path.isfile(path_datafile) == False:
return False
# The whole list gets deleted! We build it new.
del ELEMENTS[:]
# Read the data file, which contains all data
# (atom name, radii, colors, etc.)
data_file_p = open(path_datafile, "r")
for line in data_file_p:
if "#" == line[0]:
continue
if "Atom" in line:
list_radii_ionic = []
while True:
if len(line) in [0,1]:
break
# Number
if "Number :" in line:
pos = line.rfind(':') + 1
number = line[pos:].strip()
# Name
if "Name :" in line:
pos = line.rfind(':') + 1
name = line[pos:].strip()
# Short name
if "Short name :" in line:
pos = line.rfind(':') + 1
short_name = line[pos:].strip()
# Color
if "Color :" in line:
pos = line.rfind(':') + 1
color_value = line[pos:].strip().split(',')
color = [float(color_value[0]),
float(color_value[1]),
float(color_value[2]),
float(color_value[3])]
# Used radius
if "Radius used :" in line:
pos = line.rfind(':') + 1
radius_used = float(line[pos:].strip())
# Covalent radius
if "Radius, covalent :" in line:
pos = line.rfind(':') + 1
radius_covalent = float(line[pos:].strip())
# Atomic radius
if "Radius, atomic :" in line:
pos = line.rfind(':') + 1
radius_atomic = float(line[pos:].strip())
if "Charge state :" in line:
pos = line.rfind(':') + 1
charge_state = float(line[pos:].strip())
line = data_file_p.readline()
pos = line.rfind(':') + 1
radius_ionic = float(line[pos:].strip())
list_radii_ionic.append(charge_state)
list_radii_ionic.append(radius_ionic)
# Some Principled BSDF properties
if "P BSDF Subsurface method :" in line:
pos = line.rfind(':') + 1
P_BSDF_subsurface_method = line[pos:].strip()
if "P BSDF Distribution :" in line:
pos = line.rfind(':') + 1
P_BSDF_distribution = line[pos:].strip()
if "P BSDF Subsurface Weight :" in line:
pos = line.rfind(':') + 1
P_BSDF_subsurface_weight = float(line[pos:].strip())
if "P BSDF Subsurface Radius :" in line:
pos = line.rfind(':') + 1
radii_values = line[pos:].strip().split(',')
P_BSDF_subsurface_radius = [float(color_value[0]),
float(color_value[1]),
float(color_value[2])]
if "P BSDF Metallic :" in line:
pos = line.rfind(':') + 1
P_BSDF_metallic = float(line[pos:].strip())
if "P BSDF Specular IOR Level :" in line:
pos = line.rfind(':') + 1
P_BSDF_specular_ior_level = float(line[pos:].strip())
if "P BSDF Specular Tint :" in line:
pos = line.rfind(':') + 1
color_value = line[pos:].strip().split(',')
P_BSDF_specular_tint = [float(color_value[0]),
float(color_value[1]),
float(color_value[2]),
float(color_value[3])]
if "P BSDF Roughness :" in line:
pos = line.rfind(':') + 1
P_BSDF_roughness = float(line[pos:].strip())
if "P BSDF Anisotropic :" in line:
pos = line.rfind(':') + 1
P_BSDF_anisotropic = float(line[pos:].strip())
if "P BSDF Anisotropic Rotation :" in line:
pos = line.rfind(':') + 1
P_BSDF_anisotropic_rotation = float(line[pos:].strip())
if "P BSDF Sheen Weight : " in line:
pos = line.rfind(':') + 1
P_BSDF_sheen_weight = float(line[pos:].strip())
if "P BSDF Sheen Tint : " in line:
pos = line.rfind(':') + 1
P_BSDF_sheen_tint = float(line[pos:].strip())
if "P BSDF Coat Weight :" in line:
pos = line.rfind(':') + 1
P_BSDF_coat_weight = float(line[pos:].strip())
if "P BSDF Coat Roughness :" in line:
pos = line.rfind(':') + 1
P_BSDF_coat_roughness = float(line[pos:].strip())
if "P BSDF IOR :" in line:
pos = line.rfind(':') + 1
P_BSDF_IOR = float(line[pos:].strip())
if "P BSDF Transmission Weight :" in line:
pos = line.rfind(':') + 1
P_BSDF_transmission_weight = float(line[pos:].strip())
if "P BSDF Emisssion : " in line:
pos = line.rfind(':') + 1
color_value = line[pos:].strip().split(',')
P_BSDF_emission = [float(color_value[0]),
float(color_value[1]),
float(color_value[2]),
float(color_value[3])]
if "P BSDF Emission Strength :" in line:
pos = line.rfind(':') + 1
P_BSDF_emission_strength = float(line[pos:].strip())
if "P BSDF Alpha :" in line:
pos = line.rfind(':') + 1
P_BSDF_alpha = float(line[pos:].strip())
if "Eevee Use Backface Culling :" in line:
pos = line.rfind(':') + 1
line = line[pos:].strip()
if line.lower() in ("yes", "true", "1"):
Eevee_use_backface = True
else:
Eevee_use_backface = False
if "Eevee Blend Method :" in line:
pos = line.rfind(':') + 1
Eevee_blend_method = line[pos:].strip()
if "Eevee Shadow Method :" in line:
pos = line.rfind(':') + 1
Eevee_shadow_method = line[pos:].strip()
if "Eevee Clip Threshold :" in line:
pos = line.rfind(':') + 1
Eevee_clip_threshold = float(line[pos:].strip())
if "Eevee Use Screen Refraction :" in line:
pos = line.rfind(':') + 1
line = line[pos:].strip()
if line.lower() in ("yes", "true", "1"):
Eevee_use_screen_refraction = True
else:
Eevee_use_screen_refraction = False
if "Eevee Refraction depth : " in line:
pos = line.rfind(':') + 1
Eevee_refraction_depth = float(line[pos:].strip())
if "Eevee Use SSS Translucency :" in line:
pos = line.rfind(':') + 1
line = line[pos:].strip()
if line.lower() in ("yes", "true", "1"):
Eevee_use_sss_translucency = True
else:
Eevee_use_sss_translucency = False
if "Eevee Pass Index :" in line:
pos = line.rfind(':') + 1
Eevee_pass_index = int(line[pos:].strip())
line = data_file_p.readline()
list_radii = [radius_used, radius_covalent, radius_atomic]
Eevee_material = EeveeProp(Eevee_use_backface,
Eevee_blend_method,
Eevee_shadow_method,
Eevee_clip_threshold,
Eevee_use_screen_refraction,
Eevee_refraction_depth,
Eevee_use_sss_translucency,
Eevee_pass_index)
P_BSDF_material = PBSDFProp(P_BSDF_subsurface_method,
P_BSDF_distribution,
P_BSDF_subsurface_weight,
P_BSDF_subsurface_radius,
P_BSDF_metallic,
P_BSDF_specular_ior_level,
P_BSDF_specular_tint,
P_BSDF_roughness,
P_BSDF_anisotropic,
P_BSDF_anisotropic_rotation,
P_BSDF_sheen_weight,
P_BSDF_sheen_tint,
P_BSDF_coat_weight,
P_BSDF_coat_roughness,
P_BSDF_IOR,
P_BSDF_transmission_weight,
P_BSDF_emission,
P_BSDF_emission_strength,
P_BSDF_alpha)
element = ElementProp(number,
name,
short_name,
color,
list_radii,
list_radii_ionic,
P_BSDF_material,
Eevee_material)
ELEMENTS.append(element)
data_file_p.close()
return True
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