Module: Mspire::MolecularFormula::Arithmetic

Included in:
Mspire::MolecularFormula
Defined in:
lib/mspire/molecular_formula/arithmetic.rb

Instance Method Summary collapse

Instance Method Details

#*(int) ⇒ Object 



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# File 'lib/mspire/molecular_formula/arithmetic.rb', line 40

def *(int)
  self.dup.mul!(int)
end

#+(*others) ⇒ Object

returns a new formula object where all the atoms have been added up



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# File 'lib/mspire/molecular_formula/arithmetic.rb', line 5

def +(*others)
  self.dup.add!(*others)
end

#-(*others) ⇒ Object

returns a new formula object where all the formulas have been subtracted from the caller



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# File 'lib/mspire/molecular_formula/arithmetic.rb', line 20

def -(*others)
  self.dup.sub!(*others)
end

#/(int) ⇒ Object 



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# File 'lib/mspire/molecular_formula/arithmetic.rb', line 53

def /(int)
  self.dup.div!(int)
end

#add!(*others) ⇒ Object

returns self



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# File 'lib/mspire/molecular_formula/arithmetic.rb', line 10

def add!(*others)
  others.each do |other|
    self.merge!(other) {|key, oldval, newval| self[key] = oldval + newval }
    self.charge += other.charge
  end
  self
end

#div!(int, also_do_charge = true) ⇒ Object

Raises:

  • (ArgumentError) 


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# File 'lib/mspire/molecular_formula/arithmetic.rb', line 57

def div!(int, also_do_charge=true)
  raise ArgumentError, "must be an integer" unless int.is_a?(Integer)
  self.each do |k,v|
    quotient, modulus = v.divmod(int)
    raise ArgumentError "all numbers must be divisible by int" unless modulus == 0
    self[k] = quotient
  end
  if also_do_charge
    quotient, modulus = self.charge.divmod(int) 
    raise ArgumentError "charge must be divisible by int" unless modulus == 0
    self.charge = quotient
  end
  self
end

#mul!(int, also_do_charge = true) ⇒ Object

Raises:

  • (ArgumentError) 


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# File 'lib/mspire/molecular_formula/arithmetic.rb', line 44

def mul!(int, also_do_charge=true)
  raise ArgumentError, "must be an integer" unless int.is_a?(Integer)
  self.each do |k,v|
    self[k] = v * int
  end
  self.charge *= int if also_do_charge
  self
end

#sub!(*others) ⇒ Object 



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# File 'lib/mspire/molecular_formula/arithmetic.rb', line 24

def sub!(*others)
  others.each do |other|
    oth = other.dup
    self.each do |k,v|
      if oth.key?(k)
        self[k] -= oth.delete(k)
      end
    end
    oth.each do |k,v|
      self[k] = -v
    end
    self.charge -= other.charge
  end
  self
end