vasputils 0.0.3 → 0.0.4

data/lib/vasputils/calcrepeater.rb

@@ -1,27 +0,0 @@
-#! /usr/bin/env ruby
-# coding: utf-8
-
-require "pp"
-#
-#
-#
-class CalcRepeater
-
-	#def initialize
-	#end
-
-	# 引数 calc は以下のメソッドを持っている必要がある。
-	def repeat(calc, io = STDOUT)
-		while true
-			io.puts "Calculation started: #{calc.name}."
-			calc.calculate
-			break unless calc.normal_ended?
-			break unless calc.to_be_continued?
-			calc.next
-			io.puts "Next to #{calc.name}."
-		end
-		calc.teardown
-		puts "Calculation got converged: #{calc.name}."
-	end
-end
-

data/lib/vasputils/calcseries.rb

@@ -1,98 +0,0 @@
-#! /usr/bin/env ruby
-# coding: utf-8
-
-require "vasputils/vaspdir.rb"
-
-# 連続性のある一連の計算を表現するクラス。
-# 収束までに何度も繰り返すような計算を想定し、
-# これらが1つのディレクトリにまとめられていることを前提とする。
-# 計算は ASCII ソートできる順に
-# 名前が付けられていることを前提とする。
-class CalcSeries
-
-	class FinishedCalcError < Exception; end
-
-	#
-	def initialize(dir)
-		@dir = dir
-		@calculations = belonged_calculations
-	end
-
-	# Guess and return calculation type of an rgument 'file'.
-	# Argument 'file' can be a normal file or a directory.
-	# Return a calc class instance, e.g., VaspDir.
-	# If the file is unknown type, raise CalcSeriesUnknownCalcError 
-	#
-	# MEMO: Now, always return VaspDir.
-	def self.guess(file)
-		return VaspDir
-	end
-
-	# Return the final calculation that achieve to be convergence,
-	# whose state is FINISHED.
-	# If there are multiple FINISHED calcs,
-	# raise CalcSeriesMultipleFinishedError.
-	# If there is no FINISHED calcs, return nil.
-	def finished_calc
-		#tmp = @calculations.select{|calc| calc.normal_ended? && (! calc.to_be_continued?)}
-		tmp = @calculations.select{|calc| (! calc.to_be_continued?)}
-		#pp tmp.size
-		if tmp.size > 1
-			message = "Multiplicated finished calcs; #{tmp.map{|calc| calc.name}.join(', ')}"
-			raise FinishedCalcError, message
-		elsif tmp.size == 0
-			message = "No finished calc."
-			raise FinishedCalcError, message
-		else
-			return tmp[0]
-		end
-	end
-
-	# Return sum of number of 'internal steps',
-	# whish is returned by 'internal_steps' of each calculation.
-	# E.g., in case of VaspDir/try01, try02,...
-	#   internal_steps of VaspDir/try01 was 10, 
-	#   internal_steps of VaspDir/try02 was 3, 
-	def internal_steps
-		@calculations.inject(0.0) do |sum, item|
-			sum += item.internal_steps
-		end
-	end
-
-	# 外部ループ。
-	# vaspdir では ionic steps を返す筈。
-	def external_steps
-		@calculations.inject(0.0) do |sum, item|
-			sum += item.external_steps
-		end
-	end
-
-	# 全ての経過時間の合計を返す。
-	def elapsed_time
-		@calculations.inject(0.0) do |sum, item|
-			sum += item.elapsed_time
-		end
-	end
-
-	# 最後の計算が normal_ended ならば true。
-	# それ以外は false
-	def normal_ended?
-		begin
-			#pp finished_calc
-			return finished_calc.normal_ended?
-		rescue FinishedCalcError
-			return false
-		end
-	end
-
-	private
-
-	# 配下の calculation を VaspDir のようなインスタンスにし、
-	# それらをまとめた配列を返す。
-	def belonged_calculations
-		Dir.glob("#{@dir}/*").sort.map do |file|
-			self.class.guess(file).new(file)
-		end
-	end
-end
-

data/test/test_calcrepeater.rb

@@ -1,69 +0,0 @@
-#! /usr/bin/env ruby
-# coding: utf-8
-
-require "test/unit"
-require "stringio"
-require "vasputils/calcrepeater.rb"
-
-#	assert_equal( cor, data)
-#	assert_in_delta( cor, data, $tolerance )
-#	assert_raise( RuntimeError ){}
-
-class DummyCalc
-	attr_reader :num
-
-	def initialize
-		@num = 0
-		@internal_steps = 0
-		@lock = false
-	end
-
-	def calculatable?
-		return (! @lock)
-	end
-
-	def calculate
-		@lock = true
-		# calculate
-		10.times { @internal_steps += 1 }
-	end
-
-	def normal_ended?
-		return @internal_steps == 10
-	end
-
-	def to_be_continued?
-		return @num < 3
-	end
-
-	def next
-		@num += 1
-		@lock = false
-		@internal_steps = 0
-	end
-
-	def teardown
-		# do nothing
-	end
-
-	def name
-		"calc00"
-	end
-end
-
-class TC_CalcRepeater < Test::Unit::TestCase
-	def setup
-		@cr00 = CalcRepeater.new
-		@dc00 = DummyCalc.new
-	end
-
-	def test_repeat
-		io = StringIO.new
-		assert_equal(0, @dc00.num)
-		@cr00.repeat(@dc00, io)
-		assert_equal(3, @dc00.num)
-	end
-
-
-end
-

data/test/test_calcseries.rb

@@ -1,77 +0,0 @@
-#! /usr/bin/env ruby
-# coding: utf-8
-
-require "test/unit"
-require "vasputils/calcseries.rb"
-
-class CalcSeries
-	public :belonged_calculations
-end
-
-class TC_CalcSeries < Test::Unit::TestCase
-	def setup
-		@cs00 = CalcSeries.new("test/calcseries/dup_finished"   )
-		@cs01 = CalcSeries.new("test/calcseries/normal_finished")
-		@cs02 = CalcSeries.new("test/calcseries/not_finished"   )
-	end
-
-	def test_self_guess
-		assert_equal(VaspDir, CalcSeries.guess("test/calcseries/dup_finished"    ))
-		assert_equal(VaspDir, CalcSeries.guess("test/calcseries/normal_finished"))
-		assert_equal(VaspDir, CalcSeries.guess("test/calcseries/not_finished"    ))
-	end
-
-	def test_finished_calc
-		assert_raise(CalcSeries::FinishedCalcError){@cs00.finished_calc}
-		assert_equal("test/calcseries/normal_finished/try01", @cs01.finished_calc.name)
-		assert_raise(CalcSeries::FinishedCalcError){@cs02.finished_calc}
-	end
-
-#	def test_internal_steps
-#		assert_equal(26, @cs00.internal_steps)
-#		assert_equal(36, @cs01.internal_steps)
-#		assert_equal(23, @cs02.internal_steps)
-#	end
-#
-#	def test_external_steps
-#		assert_equal(2, @cs00.external_steps)
-#		assert_equal(4, @cs01.external_steps)
-#		assert_equal(3, @cs02.external_steps)
-#	end
-#
-#	def test_elapsed_time
-#		assert_in_delta(328.268, @cs00.elapsed_time)
-#		assert_in_delta(328.268, @cs01.elapsed_time)
-#		assert_in_delta(164.134, @cs02.elapsed_time)
-#	end
-#
-#	def test_belonged_calculations
-#		t = @cs00.belonged_calculations
-#		assert_equal(2, t.size)
-#		assert_equal(VaspDir, t[0].class)
-#		assert_equal(VaspDir, t[1].class)
-#		#pp t
-#		assert_equal("test/calcseries/dup_finished/try00", t[0].name)
-#		assert_equal("test/calcseries/dup_finished/try01", t[1].name)
-#
-#		t = @cs01.belonged_calculations
-#		assert_equal(2, t.size)
-#		assert_equal(VaspDir, t[0].class)
-#		assert_equal(VaspDir, t[1].class)
-#		assert_equal("test/calcseries/normal_finished/try00", t[0].name)
-#		assert_equal("test/calcseries/normal_finished/try01", t[1].name)
-#
-#		t = @cs02.belonged_calculations
-#		assert_equal(1, t.size)
-#		assert_equal(VaspDir, t[0].class)
-#		assert_equal("test/calcseries/not_finished/try00", t[0].name)
-#	end
-#
-#	def test_normal_ended?
-#		assert_equal(false, @cs00.normal_ended?)
-#		assert_equal(true , @cs01.normal_ended?)
-#		assert_equal(false, @cs02.normal_ended?)
-#	end
-
-end
-