1 files changed, 68 insertions, 0 deletions
diff --git a/lib/validation.rb b/lib/validation.rb
new file mode 100644
index 0000000..c52ffc0
--- /dev/null
+++ b/lib/validation.rb
@@ -0,0 +1,68 @@
+module OpenTox
+
+  class Validation
+
+    field :model_id, type: BSON::ObjectId
+    field :prediction_dataset_id, type: BSON::ObjectId
+    field :crossvalidation_id, type: BSON::ObjectId
+    field :test_dataset_id, type: BSON::ObjectId
+    field :nr_instances, type: Integer
+    field :nr_unpredicted, type: Integer
+    field :predictions, type: Array
+
+    def prediction_dataset
+      Dataset.find prediction_dataset_id
+    end
+
+    def test_dataset
+      Dataset.find test_dataset_id
+    end
+
+    def model
+      Model::Lazar.find model_id
+    end
+
+    def self.create model, training_set, test_set, crossvalidation=nil
+      
+      atts = model.attributes.dup # do not modify attributes from original model
+      atts["_id"] = BSON::ObjectId.new
+      atts[:training_dataset_id] = training_set.id
+      validation_model = model.class.create training_set, atts
+      validation_model.save
+      test_set_without_activities = Dataset.new(:compound_ids => test_set.compound_ids) # just to be sure that activities cannot be used
+      prediction_dataset = validation_model.predict test_set_without_activities
+      predictions = []
+      nr_unpredicted = 0
+      activities = test_set.data_entries.collect{|de| de.first}
+      prediction_dataset.data_entries.each_with_index do |de,i|
+        if de[0] and de[1] and de[1].numeric? 
+          activity = activities[i]
+          prediction = de.first
+          confidence = de[1]
+          predictions << [prediction_dataset.compound_ids[i], activity, prediction, de[1]]
+        else
+          nr_unpredicted += 1
+        end
+      end
+      validation = self.new(
+        :model_id => validation_model.id,
+        :prediction_dataset_id => prediction_dataset.id,
+        :test_dataset_id => test_set.id,
+        :nr_instances => test_set.compound_ids.size,
+        :nr_unpredicted => nr_unpredicted,
+        :predictions => predictions#.sort{|a,b| p a; b[3] <=> a[3]} # sort according to confidence
+      )
+      validation.crossvalidation_id = crossvalidation.id if crossvalidation
+      validation.save
+      validation
+    end
+
+  end
+
+  class ClassificationValidation < Validation
+  end
+
+  class RegressionValidation < Validation
+  end
+
+end