gaussian_parser 0.0.1

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
@@ -0,0 +1,112 @@
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+ require "gaussian_parser/data_processor"
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+ require "gaussian_parser/cli"
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+
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+ module GaussianParser
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+ class FileItemProcessor
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+ include Cli
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+
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+ HEADERS_FOR_FILES = {
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+ 'distances.dat' => %w(No Distance Value Distances),
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+ 'angles.dat' => %w(No Angle Value Angles),
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+ 'dihedrals.dat' => %w(No Dihedral Value Dihedrals),
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+ 'molecular_orbitals.dat' => %w(No Symmetry Value_Hartree Value_eV Occupancy Homo/Lumo),
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+ 'harmonic_frequencies.dat' => ['No', 'Symmetry', 'Frequency', 'Red._mass', 'Frc_const.', 'IR_Intensity', 'Raman_Activity', 'Depolar_(P)', 'Depolar_(U)']
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+ }
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+
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+ def initialize(params)
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+ @output_path = params[:output_path]
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+ @file_name = params[:file_name]
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+ @parser = DataProcessor.new(File.open(@file_name, 'r'))
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+ end
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+
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+ def proccess
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+ print_as_usual("Checking for normal termination")
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+ if @parser.has_normal_termination?
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+ print_as_success("Normal termination found")
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+ print_as_usual("Checking for stationary point...")
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+ @stationary_point, @atom_count,
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+ @molecular_orbitals, @harmonic_frequencies = @parser.parse
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+ if !@stationary_point.empty?
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+ stp_results = {
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+ angles: [],
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+ dihedrals: [],
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+ distances: []
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+ }
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+
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+ # Sort results due to
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+ # their types
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+ @stationary_point.each do |rl|
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+ if rl[0][0] == 'R'
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+ stp_results[:distances].push rl
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+ elsif rl[0][0] == 'A'
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+ stp_results[:angles].push rl
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+ else
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+ stp_results[:dihedrals].push rl
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+ end
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+ end
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+
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+ # Line format for output files
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+ line_format = "% -10s %15s %10s"
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+
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+ # Change element format
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+ stp_results.each_value do |results|
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+ results.each do |result|
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+ change_element_format(result)
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+ end
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+ end
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+
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+ # Create separate file for each type
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+ stp_results.each do |type, results|
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+ process_output_file(results, @output_path,
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+ "#{type.to_s}.dat", line_format)
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+ end
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+ else
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+ print_as_error("Stationary point was not found in #{@file_name}")
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+ end
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+
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+ if !@molecular_orbitals.empty?
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+ line_format = "% -10s %2s %15s %15s %15s %10s"
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+ process_output_file(@molecular_orbitals, @output_path,
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+ "molecular_orbitals.dat", line_format)
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+ else
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+ print_as_error("'Molecular Orbital Coefficients' line wasn't found!")
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+ end
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+
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+ if !@harmonic_frequencies.empty?
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+ line_format = "% -5s %5s %15s %15s %15s %15s %15s %15s %15s"
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+ process_output_file(@harmonic_frequencies, @output_path,
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+ "harmonic_frequencies.dat", line_format)
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+ else
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+ print_as_error("Error during harmonic frequencies analyze!")
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+ end
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+ else
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+ print_as_error("Normal termination was not found in #{@file_name}")
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+ end
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+ end
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+
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+ def change_element_format(line)
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+ element = line[1]
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+ # element
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+ #
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+ # L(13,15,18,30,-1)
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+
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+ # TODO: make sure regexp is correct
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+ count = element.scan(/-?[0-9]+/)
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+ right_format = count.map! do |el|
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+ @atom_count[el].nil? ? "?(#{el})" : (@atom_count[el] + el)
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+ end
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+ line[1] = right_format.join("-")
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+ line
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+ end
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+
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+ def process_output_file(results, file_path, file_name, line_format)
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+ File.open(File.join(file_path, file_name), "w") do |f|
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+ f.puts line_format % HEADERS_FOR_FILES[file_name] if HEADERS_FOR_FILES[file_name]
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+ f.puts
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+ results.each do |line|
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+ f.puts line_format % line
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+ end
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+ end
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+ end
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+ end
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+ end
@@ -0,0 +1,52 @@
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+ require "gaussian_parser/cli"
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+ require "gaussian_parser/file_item_processor"
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+
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+ module GaussianParser
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+ class Parser
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+ include Cli
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+
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+ def initialize(argv = {})
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+ @params = argv[:params] || {}
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+ @options = argv[:options] || {}
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+ end
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+
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+ def get_file_path_from_current_dir path
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+ File.join(Dir.pwd, path)
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+ end
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+
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+ def get_output_directory_path
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+ get_file_path_from_current_dir("output")
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+ end
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+
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+ def create_folder_if_not_exist folder_path
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+ unless Dir.exist? folder_path
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+ print_as_success("Creating #{folder_path}")
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+ Dir.mkdir(folder_path)
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+ end
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+ folder_path
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+ end
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+
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+ def process
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+ if @params.length > 0
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+ output_base_path = get_file_path_from_current_dir(create_folder_if_not_exist("output"))
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+
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+ @params.each do |file_name|
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+ print_as_usual("Try to process #{file_name}")
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+ if File.exist?(file_name)
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+ base_file_name = File.basename(File.basename(file_name), ".out.txt")
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+ file_output_folder = create_folder_if_not_exist(File.join(output_base_path, base_file_name))
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+ params = {
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+ output_path: file_output_folder,
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+ file_name: file_name
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+ }
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+ FileItemProcessor.new(params).proccess
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+ else
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+ print_as_error("'#{file_name}' doesn't exist or it is not a valid file")
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+ end
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+ end
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+ else
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+ print_as_error("Unspecified input data")
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+ end
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+ end
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+ end
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+ end
@@ -0,0 +1,26 @@
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+ require 'gaussian_parser/utils/periodic_table'
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+
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+ module GaussianParser
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+ module Processors
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+ class AtomProcessor
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+ # raw_data
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+ #
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+ # [' 1 33 0 -2.280632 2.669338 -0.574359',
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+ # ' 2 33 0 1.077846 1.968882 -0.934420']
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+
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+ def initialize(raw_data)
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+ @raw_data = raw_data
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+ end
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+
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+ def process
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+ @raw_data.inject({}) do |memo,line|
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+ atom_index, atom_periodic_number = line
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+ .split(/\s+/)
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+ .reject {|e| e == '' }[0..1]
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+ memo[atom_index] = Utils::PeriodicTable.symbol_by_periodic_number(atom_periodic_number)
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+ memo
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+ end
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+ end
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+ end
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+ end
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+ end
@@ -0,0 +1,22 @@
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+ module GaussianParser
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+ module Processors
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+ class ResultsProcessor
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+ # results
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+ #
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+ # ['! R1 R(1,7) 2.273 -DE/DX = 0.0 !',
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+ # '! R2 R(1,12) 2.2968 -DE/DX = 0.0 !',
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+ # '! R3 R(1,13) 2.2494 -DE/DX = 0.0 !']
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+ #
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+ def initialize(results_raw)
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+ @results_raw = results_raw
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+ end
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+
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+ def process
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+ @results_raw.map do |line|
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+ line.gsub!(/\s*!\s*/,'')
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+ line.split(/\s+/)[0..2]
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+ end
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+ end
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+ end
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+ end
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+ end
@@ -0,0 +1,133 @@
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+ module GaussianParser
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+ module Utils
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+ class PeriodicTable
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+ class << self
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+ PERIODIC_TABLE = {
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+ '1' => 'H',
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+ '2' => 'He',
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+ '3' => 'Li',
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+ '4' => 'Be',
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+ '5' => 'B',
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+ '6' => 'C',
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+ '7' => 'N',
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+ '8' => 'O',
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+ '9' => 'F',
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+ '10' => 'Ne',
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+ '11' => 'Na',
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+ '12' => 'Mg',
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+ '13' => 'Al',
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+ '14' => 'Si',
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+ '15' => 'P',
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+ '16' => 'S',
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+ '17' => 'Cl',
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+ '18' => 'Ar',
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+ '19' => 'K',
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+ '20' => 'Ca',
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+ '21' => 'Sc',
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+ '22' => 'Ti',
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+ '23' => 'V',
29
+ '24' => 'Cr',
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+ '25' => 'Mn',
31
+ '26' => 'Fe',
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+ '27' => 'Co',
33
+ '28' => 'Ni',
34
+ '29' => 'Cu',
35
+ '30' => 'Zn',
36
+ '31' => 'Ga',
37
+ '32' => 'Ge',
38
+ '33' => 'As',
39
+ '34' => 'Se',
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+ '35' => 'Br',
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+ '36' => 'Kr',
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+ '37' => 'Rb',
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+ '38' => 'Sr',
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+ '39' => 'Y',
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+ '40' => 'Zr',
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+ '41' => 'Nb',
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+ '42' => 'Mo',
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+ '43' => 'Tc',
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+ '44' => 'Ru',
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+ '45' => 'Rh',
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+ '46' => 'Pd',
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+ '47' => 'Ag',
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+ '48' => 'Cd',
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+ '49' => 'In',
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+ '50' => 'Sn',
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+ '51' => 'Sb',
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+ '52' => 'Te',
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+ '53' => 'I',
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+ '54' => 'Xe',
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+ '55' => 'Cs',
61
+ '56' => 'Ba',
62
+ '57' => 'La',
63
+ '58' => 'Ce',
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+ '59' => 'Pr',
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+ '60' => 'Nd',
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+ '61' => 'Pm',
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+ '62' => 'Sm',
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+ '63' => 'Eu',
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+ '64' => 'Gd',
70
+ '65' => 'Tb',
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+ '66' => 'Dy',
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+ '67' => 'Ho',
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+ '68' => 'Er',
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+ '69' => 'Tm',
75
+ '70' => 'Yb',
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+ '71' => 'Lu',
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+ '72' => 'Hf',
78
+ '73' => 'Ta',
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+ '74' => 'W',
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+ '75' => 'Re',
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+ '76' => 'Os',
82
+ '77' => 'Ir',
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+ '78' => 'Pt',
84
+ '79' => 'Au',
85
+ '80' => 'Hg',
86
+ '81' => 'Tl',
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+ '82' => 'Pb',
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+ '83' => 'Bi',
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+ '84' => 'Po',
90
+ '85' => 'At',
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+ '86' => 'Rn',
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+ '87' => 'Fr',
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+ '88' => 'Ra',
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+ '89' => 'Ac',
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+ '90' => 'Th',
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+ '91' => 'Pa',
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+ '92' => 'U',
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+ '93' => 'Np',
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+ '94' => 'Pu',
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+ '95' => 'Am',
101
+ '96' => 'Cm',
102
+ '97' => 'Bk',
103
+ '98' => 'Cf',
104
+ '99' => 'Es',
105
+ '100' => 'Fm',
106
+ '101' => 'Md',
107
+ '102' => 'No',
108
+ '103' => 'Lr',
109
+ '104' => 'Rf',
110
+ '105' => 'Db',
111
+ '106' => 'Sg',
112
+ '107' => 'Bh',
113
+ '108' => 'Hs',
114
+ '109' => 'Mt',
115
+ '110' => 'Ds',
116
+ '111' => 'Rg',
117
+ '112' => 'Cn',
118
+ '113' => 'Nh',
119
+ '114' => 'Fl',
120
+ '115' => 'Mc',
121
+ '116' => 'Lv',
122
+ '117' => 'Ts',
123
+ '118' => 'Og',
124
+ '119' => 'Uue'
125
+ }
126
+
127
+ def symbol_by_periodic_number(number)
128
+ return PERIODIC_TABLE[number]
129
+ end
130
+ end
131
+ end
132
+ end
133
+ end
@@ -0,0 +1,3 @@
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+ module GaussianParser
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+ VERSION = "0.0.1"
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+ end
@@ -0,0 +1,1286 @@
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+ No Symmetry Value_Hartree Value_eV Occupancy Homo/Lumo
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+
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+ 1 O -424.01043 -11537.620608 O
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