Class: AsciiChem::Model::Calculation

Inherits:
Node
  • Object
show all
Defined in:
lib/asciichem/model/calculation.rb

Overview

A computational chemistry calculation result.

Syntax:

calc(b3lyp/6-31G*){
energy: -234.5 Hartree
dipole: [0.1, 0.2, 0.3] Debye
}

Instance Attribute Summary collapse

Instance Method Summary collapse

Methods inherited from Node

#==, #accept, #hash, short_name, #to_cml, #to_html, #to_latex, #to_mathml, #to_svg, #to_text

Constructor Details

#initialize(method: nil, basis: nil, properties: []) ⇒ Calculation

Returns a new instance of Calculation.



15
16
17
18
19
 
# File 'lib/asciichem/model/calculation.rb', line 15

def initialize(method: nil, basis: nil, properties: [])
  @method = method
  @basis = basis
  @properties = properties
end

Instance Attribute Details

#basis ⇒ Object

Returns the value of attribute basis.



13
14
15
 
# File 'lib/asciichem/model/calculation.rb', line 13

def basis
  @basis
end

#method ⇒ Object

Returns the value of attribute method.



13
14
15
 
# File 'lib/asciichem/model/calculation.rb', line 13

def method
  @method
end

#properties ⇒ Object

Returns the value of attribute properties.



13
14
15
 
# File 'lib/asciichem/model/calculation.rb', line 13

def properties
  @properties
end

Instance Method Details

#children ⇒ Object 



25
26
27
 
# File 'lib/asciichem/model/calculation.rb', line 25

def children
  []
end

#diagnostic_label ⇒ Object 



29
30
31
 
# File 'lib/asciichem/model/calculation.rb', line 29

def diagnostic_label
  "Calculation(#{method}/#{basis})"
end

#value_attributes ⇒ Object 



21
22
23
 
# File 'lib/asciichem/model/calculation.rb', line 21

def value_attributes
  { method: method, basis: basis, properties: properties }
end