Class: GaussianParser::FileItemProcessor

Inherits:
Object
  • Object
show all
Includes:
Cli
Defined in:
lib/gaussian_parser/file_item_processor.rb

Constant Summary collapse

HEADERS_FOR_FILES = 
{
  'distances.dat'             =>  %w(No Distance Value Distances),
  'angles.dat'                =>  %w(No Angle Value Angles),
  'dihedrals.dat'             =>  %w(No Dihedral Value Dihedrals),
  'molecular_orbitals.dat'    =>  %w(No Symmetry Value_Hartree Value_eV Occupancy Homo/Lumo),
  'harmonic_frequencies.dat'  =>  ['No', 'Symmetry', 'Frequency', 'Red._mass', 'Frc_const.', 'IR_Intensity', 'Raman_Activity', 'Depolar_(P)', 'Depolar_(U)']
}

Constants included from Cli

Cli::ERROR_COLOR, Cli::SUCCESS_COLOR

Instance Method Summary collapse

Methods included from Cli

#print_as_error, #print_as_success, #print_as_usual

Constructor Details

#initialize(params) ⇒ FileItemProcessor

Returns a new instance of FileItemProcessor.



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# File 'lib/gaussian_parser/file_item_processor.rb', line 16

def initialize(params)
  @output_path = params[:output_path]  
  @file_name = params[:file_name]
  @parser = DataProcessor.new(File.open(@file_name, 'r'))
end

Instance Method Details

#change_element_format(line) ⇒ Object 



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# File 'lib/gaussian_parser/file_item_processor.rb', line 87

def change_element_format(line)
  element = line[1]
  # element
  #
  # L(13,15,18,30,-1)

  # TODO: make sure regexp is correct
  count = element.scan(/-?[0-9]+/)
  right_format = count.map! do |el|
    @atom_count[el].nil? ? "?(#{el})" : (@atom_count[el] + el)
  end
  line[1] = right_format.join("-")
  line
end

#proccess ⇒ Object 



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# File 'lib/gaussian_parser/file_item_processor.rb', line 22

def proccess
  print_as_usual("Checking for normal termination")
  if @parser.has_normal_termination?
    print_as_success("Normal termination found")
    print_as_usual("Checking for stationary point...")
    @stationary_point, @atom_count, 
    @molecular_orbitals, @harmonic_frequencies = @parser.parse
    if !@stationary_point.empty?    
      stp_results = {
        angles: [],
        dihedrals: [],
        distances: []
      }          
      
      # Sort results due to
      # their types
      @stationary_point.each do |rl|
        if rl[0][0] == 'R'
         stp_results[:distances].push rl
        elsif rl[0][0] == 'A'
          stp_results[:angles].push rl
        else
          stp_results[:dihedrals].push rl
        end
      end

      # Line format for output files
      line_format = "% -10s %15s %10s"
      
      # Change element format
      stp_results.each_value do |results|
        results.each do |result|
          change_element_format(result)
        end
      end

      # Create separate file for each type
      stp_results.each do |type, results|
        process_output_file(results, @output_path, 
                            "#{type.to_s}.dat", line_format)
      end
    else
      print_as_error("Stationary point was not found in #{@file_name}")
    end

    if !@molecular_orbitals.empty?
      line_format = "% -10s %2s %15s %15s %15s %10s"
      process_output_file(@molecular_orbitals, @output_path,
                          "molecular_orbitals.dat", line_format)
    else
      print_as_error("'Molecular Orbital Coefficients' line wasn't found!")
    end

    if !@harmonic_frequencies.empty?
      line_format = "% -5s %5s %15s %15s %15s %15s %15s %15s %15s"
      process_output_file(@harmonic_frequencies, @output_path,
                          "harmonic_frequencies.dat", line_format)
    else
      print_as_error("Error during harmonic frequencies analyze!")
    end
  else
    print_as_error("Normal termination was not found in #{@file_name}")
  end 
end

#process_output_file(results, file_path, file_name, line_format) ⇒ Object 



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# File 'lib/gaussian_parser/file_item_processor.rb', line 102

def process_output_file(results, file_path, file_name, line_format)
  File.open(File.join(file_path, file_name), "w") do |f|
    f.puts line_format % HEADERS_FOR_FILES[file_name] if HEADERS_FOR_FILES[file_name]
    f.puts
    results.each do |line|
      f.puts line_format % line
    end
  end
end