1 files changed, 67 insertions, 0 deletions
diff --git a/pc.rb b/pc.rb
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+# pc.rb
+# (P)hysico (C)hemical descriptor calculation
+# Author: Andreas Maunz
+
+
+# Get a list of OpenBabel algorithms
+# @return [text/uri-list] URIs of OpenBabel algorithms
+get '/pc' do
+  algorithms = YAML::load_file File.join(ENV['HOME'], ".opentox", "config", "pc_descriptors.yaml")
+  response['Content-Type'] = 'text/uri-list'
+  list = (algorithms.keys << "AllDescriptors").join("\n") + "\n"
+  case request.env['HTTP_ACCEPT']
+  when /text\/html/
+    content_type "text/html"
+    OpenTox.text_to_html list
+  else
+    content_type 'text/uri-list'
+    list
+  end
+end
+
+# Get RDF/XML representation of OpenBabel algorithm
+# @return [application/rdf+xml] OWL-DL representation of OpenBabel algorithm
+get '/pc/:descriptor' do
+  descriptors = YAML::load_file File.join(ENV['HOME'], ".opentox", "config", "pc_descriptors.yaml")
+  alg_params = [ { DC.description => "Dataset URI", OT.paramScope => "mandatory", DC.title => "dataset_uri" } ]
+      
+  if params[:descriptor] != "AllDescriptors"
+    descriptors = descriptors[params[:descriptor]]
+  else
+    alg_params << { DC.description => "Descriptor Category, one or more of '#{descriptors.collect { |id, info| info[:category] }.uniq.sort.join(",")}'", OT.paramScope => "optional", DC.title => "category" }
+    alg_params << { DC.description => "Software Library, one or more of '#{descriptors.collect { |id, info| info[:lib] }.uniq.sort.join(",")}'", OT.paramScope => "optional", DC.title => "lib" }
+    descriptors = {:id => "AllDescriptors", :name => "All PC descriptors" }
+  end
+
+  if descriptors 
+
+    # Contents
+    algorithm = OpenTox::Algorithm::Generic.new(url_for("/pc/#{params[:descriptor]}",:full))
+    algorithm.metadata = {
+      DC.title => params[:descriptor],
+      DC.creator => "andreas@maunz.de",
+      DC.description => descriptors[:name],
+      RDF.type => [OTA.DescriptorCalculation],
+    }
+    algorithm.metadata[OT.parameters] = alg_params
+    algorithm.metadata[DC.description] << (", category: " + descriptors[:category]) unless descriptors[:id] == "AllDescriptors"
+    algorithm.metadata[DC.description] << (", lib: " + descriptors[:lib]) unless descriptors[:id] == "AllDescriptors"
+
+    # Deliver
+    case request.env['HTTP_ACCEPT']
+    when /text\/html/
+      content_type "text/html"
+      OpenTox.text_to_html algorithm.to_yaml
+    when /yaml/
+      content_type "application/x-yaml"
+      algorithm.to_yaml
+    else
+      response['Content-Type'] = 'application/rdf+xml'  
+      algorithm.to_rdfxml
+    end
+
+  else
+    raise OpenTox::NotFoundError.new "Unknown descriptor #{params[:descriptor]}."
+  end
+end
+