mspire-lipidomics 0.1.4 → 0.1.5

data/VERSION

@@ -1 +1 @@
-0.1.4
+0.1.5

data/mspire-lipidomics.gemspec

@@ -5,7 +5,7 @@
 
 Gem::Specification.new do |s|
   s.name = "mspire-lipidomics"
-  s.version = "0.1.4"
+  s.version = "0.1.5"
 
   s.required_rubygems_version = Gem::Requirement.new(">= 0") if s.respond_to? :required_rubygems_version=
   s.authors = ["John T. Prince"]
@@ -36,6 +36,7 @@ Gem::Specification.new do |s|
     "lib/mspire/lipid/search/probability_distribution.rb",
     "lib/mspire/lipid/search/query.rb",
     "lib/mspire/lipid_maps.rb",
+    "mspire-lipidomics.gemspec",
     "scratch/OBConversion_methods.txt",
     "scratch/atom_methods.txt",
     "scratch/bond_methods.txt",
@@ -63,20 +64,20 @@ Gem::Specification.new do |s|
 
     if Gem::Version.new(Gem::VERSION) >= Gem::Version.new('1.2.0') then
       s.add_runtime_dependency(%q<mspire>, [">= 0.7.8"])
-      s.add_development_dependency(%q<rubabel>= 0.1.0>, [">= 0"])
+      s.add_development_dependency(%q<rubabel>, [">= 0.1.0"])
       s.add_development_dependency(%q<rspec>, ["~> 2.3.0"])
       s.add_development_dependency(%q<jeweler>, ["~> 1.6.4"])
       s.add_development_dependency(%q<rcov>, [">= 0"])
     else
       s.add_dependency(%q<mspire>, [">= 0.7.8"])
-      s.add_dependency(%q<rubabel>= 0.1.0>, [">= 0"])
+      s.add_dependency(%q<rubabel>, [">= 0.1.0"])
       s.add_dependency(%q<rspec>, ["~> 2.3.0"])
       s.add_dependency(%q<jeweler>, ["~> 1.6.4"])
       s.add_dependency(%q<rcov>, [">= 0"])
     end
   else
     s.add_dependency(%q<mspire>, [">= 0.7.8"])
-    s.add_dependency(%q<rubabel>= 0.1.0>, [">= 0"])
+    s.add_dependency(%q<rubabel>, [">= 0.1.0"])
     s.add_dependency(%q<rspec>, ["~> 2.3.0"])
     s.add_dependency(%q<jeweler>, ["~> 1.6.4"])
     s.add_dependency(%q<rcov>, [">= 0"])

data/script/find_nearest_lipid.rb

@@ -105,10 +105,12 @@ actual_mzs.each do |exp_mz|
   starting_i = range.begin if opts[:lower_bound]
   
   closest = ions[range].sort_by {|ion| [(ion.mz - exp_mz).abs, ion.mz] }
+  row = [exp_mz]
   closest[0,opts[:top_n]].each_with_index do |ion,i|
     rank = i + 1
     ppm = ((exp_mz - ion.mz) / ion.mz) * 1e6
     lipid = ion.lipid
-    puts [exp_mz, rank, ppm, ppm.abs, lipid.category, lipid.lm_id, lipid.common_name, ion.modifications.map(&:charged_formula).join(", ")].join("\t")
+    row.push( rank, ppm, ppm.abs, lipid.category, lipid.lm_id, lipid.common_name, ion.modifications.map(&:charged_formula).join(", ") )
   end
+  puts row.join("\t")
 end

metadata

@@ -1,7 +1,7 @@
 --- !ruby/object:Gem::Specification
 name: mspire-lipidomics
 version: !ruby/object:Gem::Version
-  version: 0.1.4
+  version: 0.1.5
   prerelease: 
 platform: ruby
 authors: