Class: CrystalCell::Element

Inherits:
Object
  • Object
show all
Defined in:
lib/crystalcell/element.rb

Overview

Class for elements and their information.

Direct Known Subclasses

Povray::Element

Defined Under Namespace

Classes: NotExistError

Constant Summary collapse

SYMBOLS = 
[nil] + %w(
  H He
  Li Be B  C  N O F  Ne
  Na Mg Al Si P S Cl Ar
  K  Ca Sc Ti V  Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
  Rb Sr Y  Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I  Xe
  Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu
    Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
  Fr Ra Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr
)
ATOMIC_RADII =

www.hulinks.co.jp/support/c-maker/qa_05.html

[nil,
  0.53, 0.31,
  1.67, 1.12, 0.87, 0.67, 0.56, 0.48, 0.42, 0.38,
  1.90, 1.45, 1.18, 1.11, 0.98, 0.88, 0.79, 0.71,
  2.43, 1.94, 1.84, 1.76, 1.71, 1.66, 1.61, 1.56,
    1.52, 1.49, 1.45, 1.42, 1.36, 1.25, 1.14, 1.03, 0.94, 0.88,
  2.65, 2.19, 2.12, 2.06, 1.98, 1.90, 1.83, 1.78,
    1.73, 1.69, 1.65, 1.61, 1.56, 1.45, 1.33, 1.23, 1.15, 1.08,
  2.98, 2.53, 1.95, 1.85, 2.47, 2.06, 2.05, 2.38,
    2.31, 2.33, 2.25, 2.28, 2.26, 2.26, 2.22, 2.22, 2.17, 2.08, 2.00,
    1.93, 1.88, 1.85, 1.80, 1.77, 1.74, 1.71, 1.56, 1.54, 1.43, 1.35, 1.27, 1.20,
  nil, nil, 1.95, 1.80, 1.80, 1.75, 1.75, 1.75, 1.75
]

Class Method Summary collapse

Class Method Details

.atomic_radius(id) ⇒ Object

Return atomic radius. ‘id’ can be indicated by number and elemet symbol.



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# File 'lib/crystalcell/element.rb', line 52

def self.atomic_radius(id)
  id = self.symbol_to_num(id) if id.class == String
  ATOMIC_RADII[id]
end

.num_to_symbol(num) ⇒ Object

Return element symbols from atomic number ‘num’, e.g., 1 to H If not found, raise CrystalCell::Element::NotExistError.

Raises:



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# File 'lib/crystalcell/element.rb', line 44

def self.num_to_symbol(num)
    raise NotExistError, "#{num} is not Fixnum." if (num.class != Fixnum)
    raise NotExistError, "#{num} is out of range." if (num <= 0 || SYMBOLS.size <= num)
    SYMBOLS[num]
end

.symbol_to_num(str) ⇒ Object

Return atomic number from element symbol, e.g., H to 1. If not found, raise CrystalCell::Element::NotExistError.

Raises:



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# File 'lib/crystalcell/element.rb', line 36

def self.symbol_to_num(str)
  symbol = SYMBOLS.index( str )
  raise NotExistError, "Symbol #{str} not found." if (symbol == nil || symbol == 0)
  symbol
end