Vitor Hideyoshi
d400970e8f
- Replace atomsymb and atommass tuples with AtomInfo dataclass and PTable enum for atomic data - Refactor all usages to access atomic symbol and mass via PTable methods - Remove nptyping dependency, switch to numpy.typing for type annotations - Update molecule and atom classes to use new typing and atomic data access - Bump numpy version to 2.x and remove nptyping from dependencies
144 lines
4.7 KiB
Python
144 lines
4.7 KiB
Python
from dataclasses import dataclass
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from enum import Enum
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DICE_GHOST_LABEL = "Xx"
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#### Number of the ghost atom
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GHOST_NUMBER = 0
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@dataclass(frozen=True, slots=True)
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class AtomInfo:
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atomic_number: int
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symbol: str
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mass: float
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class PTable(Enum):
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Xx = AtomInfo(GHOST_NUMBER, DICE_GHOST_LABEL, 0.0)
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H = AtomInfo(1, "H", 1.0079)
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He = AtomInfo(2, "He", 4.0026)
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Li = AtomInfo(3, "Li", 6.9410)
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Be = AtomInfo(4, "Be", 9.0122)
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B = AtomInfo(5, "B", 10.811)
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C = AtomInfo(6, "C", 12.011)
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N = AtomInfo(7, "N", 14.007)
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O = AtomInfo(8, "O", 15.999)
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F = AtomInfo(9, "F", 18.998)
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Ne = AtomInfo(10, "Ne", 20.180)
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Na = AtomInfo(11, "Na", 22.990)
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Mg = AtomInfo(12, "Mg", 24.305)
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Al = AtomInfo(13, "Al", 26.982)
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Si = AtomInfo(14, "Si", 28.086)
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P = AtomInfo(15, "P", 30.974)
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S = AtomInfo(16, "S", 32.065)
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Cl = AtomInfo(17, "Cl", 35.453)
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Ar = AtomInfo(18, "Ar", 39.948)
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K = AtomInfo(19, "K", 39.098)
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Ca = AtomInfo(20, "Ca", 40.078)
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Sc = AtomInfo(21, "Sc", 44.956)
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Ti = AtomInfo(22, "Ti", 47.867)
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V = AtomInfo(23, "V", 50.942)
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Cr = AtomInfo(24, "Cr", 51.996)
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Mn = AtomInfo(25, "Mn", 54.938)
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Fe = AtomInfo(26, "Fe", 55.845)
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Co = AtomInfo(27, "Co", 58.933)
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Ni = AtomInfo(28, "Ni", 58.693)
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Cu = AtomInfo(29, "Cu", 63.546)
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Zn = AtomInfo(30, "Zn", 65.409)
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Ga = AtomInfo(31, "Ga", 69.723)
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Ge = AtomInfo(32, "Ge", 72.640)
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As = AtomInfo(33, "As", 74.922)
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Se = AtomInfo(34, "Se", 78.960)
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Br = AtomInfo(35, "Br", 79.904)
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Kr = AtomInfo(36, "Kr", 83.798)
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Rb = AtomInfo(37, "Rb", 85.468)
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Sr = AtomInfo(38, "Sr", 87.620)
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Y = AtomInfo(39, "Y", 88.906)
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Zr = AtomInfo(40, "Zr", 91.224)
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Nb = AtomInfo(41, "Nb", 92.906)
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Mo = AtomInfo(42, "Mo", 95.940)
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Tc = AtomInfo(43, "Tc", 98.000)
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Ru = AtomInfo(44, "Ru", 101.07)
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Rh = AtomInfo(45, "Rh", 102.91)
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Pd = AtomInfo(46, "Pd", 106.42)
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Ag = AtomInfo(47, "Ag", 107.87)
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Cd = AtomInfo(48, "Cd", 112.41)
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In = AtomInfo(49, "In", 114.82)
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Sn = AtomInfo(50, "Sn", 118.71)
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Sb = AtomInfo(51, "Sb", 121.76)
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Te = AtomInfo(52, "Te", 127.60)
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I = AtomInfo(53, "I", 126.90)
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Xe = AtomInfo(54, "Xe", 131.29)
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Cs = AtomInfo(55, "Cs", 132.91)
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Ba = AtomInfo(56, "Ba", 137.33)
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La = AtomInfo(57, "La", 138.91)
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Ce = AtomInfo(58, "Ce", 140.12)
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Pr = AtomInfo(59, "Pr", 140.91)
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Nd = AtomInfo(60, "Nd", 144.24)
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Pm = AtomInfo(61, "Pm", 145.00)
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Sm = AtomInfo(62, "Sm", 150.36)
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Eu = AtomInfo(63, "Eu", 151.96)
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Gd = AtomInfo(64, "Gd", 157.25)
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Tb = AtomInfo(65, "Tb", 158.93)
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Dy = AtomInfo(66, "Dy", 162.50)
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Ho = AtomInfo(67, "Ho", 164.93)
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Er = AtomInfo(68, "Er", 167.26)
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Tm = AtomInfo(69, "Tm", 168.93)
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Yb = AtomInfo(70, "Yb", 173.04)
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Lu = AtomInfo(71, "Lu", 174.97)
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Hf = AtomInfo(72, "Hf", 178.49)
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Ta = AtomInfo(73, "Ta", 180.95)
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W = AtomInfo(74, "W", 183.84)
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Re = AtomInfo(75, "Re", 186.21)
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Os = AtomInfo(76, "Os", 190.23)
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Ir = AtomInfo(77, "Ir", 192.22)
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Pt = AtomInfo(78, "Pt", 195.08)
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Au = AtomInfo(79, "Au", 196.97)
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Hg = AtomInfo(80, "Hg", 200.59)
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Tl = AtomInfo(81, "Tl", 204.38)
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Pb = AtomInfo(82, "Pb", 207.20)
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Bi = AtomInfo(83, "Bi", 208.98)
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Po = AtomInfo(84, "Po", 209.00)
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At = AtomInfo(85, "At", 210.00)
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Rn = AtomInfo(86, "Rn", 222.00)
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Fr = AtomInfo(87, "Fr", 223.00)
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Ra = AtomInfo(88, "Ra", 226.00)
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Ac = AtomInfo(89, "Ac", 227.00)
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Th = AtomInfo(90, "Th", 232.04)
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Pa = AtomInfo(91, "Pa", 231.04)
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U = AtomInfo(92, "U", 238.03)
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Np = AtomInfo(93, "Np", 237.00)
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Pu = AtomInfo(94, "Pu", 244.00)
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Am = AtomInfo(95, "Am", 243.00)
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Cm = AtomInfo(96, "Cm", 247.00)
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Bk = AtomInfo(97, "Bk", 247.00)
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Cf = AtomInfo(98, "Cf", 251.00)
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Es = AtomInfo(99, "Es", 252.00)
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Fm = AtomInfo(100, "Fm", 257.00)
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Md = AtomInfo(101, "Md", 258.00)
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No = AtomInfo(102, "No", 259.00)
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Lr = AtomInfo(103, "Lr", 262.00)
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@classmethod
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def get_atomic_symbol(cls, atomic_number: int) -> str:
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for element in cls:
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if element.value.atomic_number == atomic_number:
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return element.value.symbol
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raise ValueError(f"Atomic number {atomic_number} not found in PTable.")
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@classmethod
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def get_atomic_mass(cls, atomic_number: int) -> float:
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for element in cls:
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if element.value.atomic_number == atomic_number:
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return element.value.mass
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raise ValueError(f"Atomic number {atomic_number} not found in PTable.")
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@classmethod
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def get_from_atomic_number(cls, atomic_number: int) -> AtomInfo:
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for element in cls:
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if element.value.atomic_number == atomic_number:
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return element.value
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raise ValueError(f"Atomic number {atomic_number} not found in PTable.")
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