Class: BaseAnalyzer

Inherits:
Object
  • Object
show all
Defined in:
lib/topas-tools/Analyzers.rb

Constant Summary collapse

K1TABLE = 
[5.62619251369954 ,3.59689767105988, 2.99683950381941, 2.9141936236358 , 3.37232041437195 ,2.93196313616901, 2.72771585462825, 2.70417682172506, 2.86576896853064 ,2.66921102377684, 2.57092705221669, 2.55881443841962, 2.64995441497466 ,2.53075618782533, 2.47791909362932, 2.4741828679544 , 2.53384546494551 ,2.45983379319381, 2.4212286638301 , 2.4159429171073 , 2.45784825894735 ,2.40879237590095, 2.38090443345185, 2.38216835038994, 2.41048201093783 ,2.36989342570794, 2.35215022384351, 2.3524695182014, 2.37772035649117 ,2.34643406722578, 2.33269558844597, 2.33379314746303, 2.35213581186961 ,2.3293126888992 , 2.31585973838799, 2.32211834728897, 2.33719246258054 ,2.31822219208683, 2.30836925652429, 2.30928647548234, 2.32053355883361 ,2.30880999917026, 2.29983955811199, 2.30081635190135, 2.31427557030017 ,2.29827012906655]

Instance Method Summary collapse

Constructor Details

#initialize(output = $stdout) ⇒ BaseAnalyzer

Returns a new instance of BaseAnalyzer.



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# File 'lib/topas-tools/Analyzers.rb', line 5

def initialize output = $stdout
  @out = output
  @count = 0
  @rtable = []
end

Instance Method Details

#analyze(inp) ⇒ Object 



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# File 'lib/topas-tools/Analyzers.rb', line 11

def analyze inp
  restrains = inp.restrains
  restrains.each do |r|
    @rtable << {k1:inp.k1, r_wp:inp.r_wp, name:r[:name],
                delta:(r[:value] - r[:restrain])}
  end
  @name = inp.base_name
  errors = restrains.map{|r| r[:value] - r[:restrain]}
  mdev = max_dev(errors)
  mult = K1TABLE[restrains.size - 5]
  outlier = (mdev > mult ? "x" : "o")
  @out.print "%d\t%0.3f\t%0.3f\t%0.3f\t#{outlier}\n" % [inp.k1, inp.r_wp, mdev, mult]
  @count = @count + 1
  true
end

#report ⇒ Object 



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# File 'lib/topas-tools/Analyzers.rb', line 28

def report 
  @out.print "Refinement  was finished in #{@count} steps.\n"
  file = File.open("#{@name}_rtable.dat", 'w')
  file.write("K1\tRwp\tBond\tDelta\tError\n")
  @rtable.each do |rt|
    file.write("#{rt[:k1]}\t#{rt[:r_wp]}\t#{rt[:name]}\t#{rt[:delta]}\t0\n")
  end
  file.close
  true
end