From 3d65a42cf68bd5128666d810ec3c29673624ee5d Mon Sep 17 00:00:00 2001
From: Christoph Helma <helma@in-silico.de>
Date: Tue, 2 Feb 2010 17:00:48 +0100
Subject: centralized database configuration

---
 lib/algorithm.rb        |  1 +
 lib/compound.rb         | 10 +++++-----
 lib/config/config_ru.rb | 19 +++++++++++++++++++
 lib/environment.rb      | 22 +++++++++++++++++++++-
 lib/task.rb             |  2 +-
 lib/tasks/config.rb     | 19 -------------------
 6 files changed, 47 insertions(+), 26 deletions(-)
 create mode 100644 lib/config/config_ru.rb
 delete mode 100644 lib/tasks/config.rb

(limited to 'lib')

diff --git a/lib/algorithm.rb b/lib/algorithm.rb
index c5d162a..25ae4cb 100644
--- a/lib/algorithm.rb
+++ b/lib/algorithm.rb
@@ -39,6 +39,7 @@ module OpenTox
 			end
 			
 			def self.create_model(params)
+				LOGGER.debug params
 				@uri = RestClient.post File.join(@@config[:services]["opentox-algorithm"], "lazar"), :dataset_uri => params[:dataset_uri], :feature_uri => params[:feature_uri], :feature_generation_uri => File.join(@@config[:services]["opentox-algorithm"], "fminer")
 			end
 
diff --git a/lib/compound.rb b/lib/compound.rb
index 562baaa..56646c0 100644
--- a/lib/compound.rb
+++ b/lib/compound.rb
@@ -21,20 +21,20 @@ module OpenTox
 				@uri = File.join(@@config[:services]["opentox-compound"],URI.escape(@inchi))
 			elsif params[:uri]
 				@uri = params[:uri]
-				if params[:uri].match(/InChI/) # shortcut for IST services
+				case params[:uri]
+				when /ambit/ # Ambit does not deliver InChIs reliably
+					smiles = RestClient.get @uri, :accept => 'chemical/x-daylight-smiles'
+					@inchi = obconversion(smiles,'smi','inchi')
+				when /InChI/ # shortcut for IST services
 					@inchi = params[:uri].sub(/^.*InChI/, 'InChI')
 				else
 					@inchi = RestClient.get @uri, :accept => 'chemical/x-inchi'
-					# AMBIT does not provide InChIs
-					#smiles = RestClient.get(@uri, :accept => 'chemical/x-daylight-smiles').split(/\s+/).first # fix ambit output
-					#@inchi = obconversion(smiles,'smi','inchi')
 				end
 			end
 		end
 
 		# Get the (canonical) smiles
 		def smiles
-			#RestClient.get(@uri, :accept => 'chemical/x-daylight-smiles').split(/\s+/).first # fix ambit output
 			obconversion(@inchi,'inchi','can')
 		end
 
diff --git a/lib/config/config_ru.rb b/lib/config/config_ru.rb
new file mode 100644
index 0000000..3720ef3
--- /dev/null
+++ b/lib/config/config_ru.rb
@@ -0,0 +1,19 @@
+require 'rubygems'
+require 'rack'
+require 'rack/contrib'
+require 'application.rb'
+
+# log at centralized place
+logfile = "#{LOG_DIR}/#{ENV["RACK_ENV"]}.log"
+log = File.new(logfile, "a+")
+$stdout.reopen(log)
+$stderr.reopen(log)
+$stdout.sync = true
+$stderr.sync = true
+set :raise_errors, true 
+
+['public','tmp'].each do |dir|
+	FileUtils.mkdir_p dir unless File.exists?(dir)
+end
+ 
+use Rack::ShowExceptions
diff --git a/lib/environment.rb b/lib/environment.rb
index a9d0797..fedc3cf 100644
--- a/lib/environment.rb
+++ b/lib/environment.rb
@@ -2,7 +2,7 @@ require 'logger'
 # set default environment
 ENV['RACK_ENV'] = 'test' unless ENV['RACK_ENV']
 
-# load configuration
+# load/setup configuration
 basedir = File.join(ENV['HOME'], ".opentox")
 config_dir = File.join(basedir, "config")
 config_file = File.join(config_dir, "#{ENV['RACK_ENV']}.yaml")
@@ -19,6 +19,26 @@ else
 	puts "Please edit #{config_file} and restart your application."
 	exit
 end
+
+# database
+if @@config[:database]
+	['dm-core', 'dm-serializer', 'dm-timestamps', 'dm-types'].each{|lib| require lib }
+	case @@config[:database][:adapter]
+	when /sqlite/i
+		db_dir = File.join(basedir, "db")
+		FileUtils.mkdir_p db_dir
+		DataMapper::setup(:default, "sqlite3://#{db_dir}/opentox.sqlite3")
+	else
+		DataMapper.setup(:default, { 
+				:adapter  => @@config[:database][:adapter],
+				:database => @@config[:database][:database],
+				:username => @@config[:database][:username],
+				:password => @@config[:database][:password],
+				:host     => @@config[:database][:host]})
+	end
+end
+
+# logging
 logfile = "#{LOG_DIR}/#{ENV["RACK_ENV"]}.log"
 LOGGER = Logger.new(logfile,'daily') # daily rotation
 LOGGER.level = Logger::DEBUG
diff --git a/lib/task.rb b/lib/task.rb
index 24bd944..9e60c2e 100644
--- a/lib/task.rb
+++ b/lib/task.rb
@@ -10,7 +10,7 @@ module OpenTox
 		end
 
 		def self.create
-			uri = RestClient.post @@config[:services]["opentox-task"], nil
+			uri = RestClient.post @@config[:services]["opentox-task"], {}
 			Task.new(uri)
 		end
 
diff --git a/lib/tasks/config.rb b/lib/tasks/config.rb
deleted file mode 100644
index 3720ef3..0000000
--- a/lib/tasks/config.rb
+++ /dev/null
@@ -1,19 +0,0 @@
-require 'rubygems'
-require 'rack'
-require 'rack/contrib'
-require 'application.rb'
-
-# log at centralized place
-logfile = "#{LOG_DIR}/#{ENV["RACK_ENV"]}.log"
-log = File.new(logfile, "a+")
-$stdout.reopen(log)
-$stderr.reopen(log)
-$stdout.sync = true
-$stderr.sync = true
-set :raise_errors, true 
-
-['public','tmp'].each do |dir|
-	FileUtils.mkdir_p dir unless File.exists?(dir)
-end
- 
-use Rack::ShowExceptions
-- 
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