1 files changed, 17 insertions, 100 deletions
diff --git a/lib/validation.rb b/lib/validation.rb
index b72d273..ced9596 100644
--- a/lib/validation.rb
+++ b/lib/validation.rb
@@ -1,108 +1,25 @@
 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
-      cids = test_set.compound_ids
-
-      test_set_without_activities = Dataset.new(:compound_ids => cids.uniq) # remove duplicates and make 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] 
-          cid = prediction_dataset.compound_ids[i]
-          rows = cids.each_index.select{|r| cids[r] == cid }
-          activities = rows.collect{|r| test_set.data_entries[r][0]}
-          prediction = de.first
-          confidence = de[1]
-          predictions << [prediction_dataset.compound_ids[i], activities, prediction, de[1]]
-        else
-          nr_unpredicted += 1
-        end
+  module Validation
+
+    class Validation
+      include OpenTox
+      include Mongoid::Document
+      include Mongoid::Timestamps
+      store_in collection: "validations"
+      field :name, type: String
+      field :model_id, type: BSON::ObjectId
+      field :nr_instances, type: Integer, default: 0
+      field :nr_unpredicted, type: Integer, default: 0
+      field :predictions, type: Hash, default: {}
+      field :finished_at, type: Time 
+
+      def model
+        Model::Lazar.find model_id
       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
-
-    def statistics
-      rmse = 0
-      weighted_rmse = 0
-      rse = 0
-      weighted_rse = 0
-      mae = 0
-      weighted_mae = 0
-      confidence_sum = 0
-      predictions.each do |pred|
-        compound_id,activity,prediction,confidence = pred
-        if activity and prediction
-          error = Math.log10(prediction)-Math.log10(activity.median)
-          rmse += error**2
-          weighted_rmse += confidence*error**2
-          mae += error.abs
-          weighted_mae += confidence*error.abs
-          confidence_sum += confidence
-        else
-          warnings << "No training activities for #{Compound.find(compound_id).smiles} in training dataset #{model.training_dataset_id}."
-          $logger.debug "No training activities for #{Compound.find(compound_id).smiles} in training dataset #{model.training_dataset_id}."
-        end
-      end
-      x = predictions.collect{|p| p[1].median}
-      y = predictions.collect{|p| p[2]}
-      R.assign "measurement", x
-      R.assign "prediction", y
-      R.eval "r <- cor(-log(measurement),-log(prediction),use='complete')"
-      r = R.eval("r").to_ruby
-
-      mae = mae/predictions.size
-      weighted_mae = weighted_mae/confidence_sum
-      rmse = Math.sqrt(rmse/predictions.size)
-      weighted_rmse = Math.sqrt(weighted_rmse/confidence_sum)
-      { "R^2" => r**2, "RMSE" => rmse, "MAE" => mae }
     end
+
   end
 
 end