mspire 0.7.10 → 0.7.11

data/VERSION

@@ -1 +1 @@
-0.7.10
+0.7.11

data/lib/mspire/molecular_formula.rb

@@ -23,6 +23,15 @@ module Mspire
       end
     end
 
+    # returns a new formula object where all the atoms have been added up
+    def +(*others)
+      new_form = self.dup
+      others.each do |form|
+        new_form.merge!(form) {|key, oldval, newval| new_form[key] = oldval+newval }
+      end
+      new_form
+    end
+
     def self.from_aaseq(aaseq)
       hash = aaseq.each_char.inject({}) do |hash,aa| 
         hash.merge(Mspire::Isotope::AA::FORMULAS[aa]) {|h,o,n| (o ? o : 0) +n }
@@ -38,5 +47,22 @@ module Mspire
       mss - (Mspire::Mass::ELECTRON * charge)
     end
 
+    def to_s(alphabetize=true)
+      h = alphabetize ? self.sort : self
+      h.flat_map {|k,v| 
+        [k.capitalize, v > 1 ? v : '']
+      }.join
+    end
+
+    def to_hash
+      Hash[ self ]
+    end
+
+    alias_method :old_equal, '=='.to_sym
+
+    def ==(other)
+      old_equal(other) && self.charge == other.charge
+    end
+
   end
 end

data/spec/mspire/molecular_formula_spec.rb

@@ -7,17 +7,47 @@ describe Mspire::MolecularFormula do
   it 'can be initialized with a String or Hash' do
     data = {h: 22, c: 12, n: 1, o: 3, s: 2}
     mf = Mspire::MolecularFormula.new "H22BeC12N1O3S2Li2"
-    mf.should == {:h=>22, :be=>1, :c=>12, :n=>1, :o=>3, :s=>2, :li=>2}
+    mf.to_hash.should == {:h=>22, :be=>1, :c=>12, :n=>1, :o=>3, :s=>2, :li=>2}
     mf = Mspire::MolecularFormula.new(data)
-    mf.should == data
+    mf.to_hash.should == data
+  end
+
+  it 'can be initialized with charge, too' do
+    mf = Mspire::MolecularFormula.new "H22BeC12N1O3S2Li2", 2
+    mf.to_hash.should == {:h=>22, :be=>1, :c=>12, :n=>1, :o=>3, :s=>2, :li=>2}
+    mf.charge.should == 2
   end
 
   it 'expects properly capitalized abbreviations' do
-    Mspire::MolecularFormula.new('Ni7Se3').should == {:ni=>7, :se=>3}
+    Mspire::MolecularFormula.new('Ni7Se3').to_hash.should == {:ni=>7, :se=>3}
     # there is no such thing as the E element, so this is going to get the
     # user in trouble.  However, this is the proper interpretation of the
     # formula.
-    Mspire::MolecularFormula.new('Ni7SE3').should == {:ni=>7, :s=>1, :e=>3}
+    Mspire::MolecularFormula.new('Ni7SE3').to_hash.should == {:ni=>7, :s=>1, :e=>3}
+  end
+
+  describe 'an object' do
+    
+    subject {
+      data = {h: 22, c: 12, n: 1, o: 3, s: 2, be: 1}
+      Mspire::MolecularFormula.new(data)
+    }
+
+    it 'the string output is a standard molecular formula' do
+      subject.to_s.should == "BeC12H22NO3S2"
+    end
+
+    it 'can be converted to a hash' do
+      subject.to_hash.should == {h: 22, c: 12, n: 1, o: 3, s: 2, be: 1}
+    end
+
+    it 'is only equal if the charge is equal' do
+      another = subject.dup
+      another.should == subject
+      another.charge = 2
+      another.should_not == subject
+    end
+
   end
 
 end

metadata

@@ -1,7 +1,7 @@
 --- !ruby/object:Gem::Specification
 name: mspire
 version: !ruby/object:Gem::Version
-  version: 0.7.10
+  version: 0.7.11
   prerelease: 
 platform: ruby
 authors: