Module: Mddb

Defined in:
lib/mddb.rb,
lib/mddb/cli.rb,
lib/mddb/atom.rb,
lib/mddb/frame.rb,
lib/mddb/config.rb,
lib/mddb/parser.rb,
lib/mddb/runner.rb,
lib/mddb/version.rb,
lib/mddb/molecule.rb,
lib/mddb/generators.rb,
lib/mddb/calculations.rb

Defined Under Namespace

Modules: Calculations, Commands, Config, Generators, Parser Classes: Atom, CLI, FrameBase, Molecule, Runner

Constant Summary collapse

TEMPLATES = 
File.expand_path('mddb/templates', __FILE__)
VERSION = 
"0.0.27"

Class Method Summary collapse

Class Method Details

.a2bohr ⇒ Object 



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# File 'lib/mddb.rb', line 21

def Mddb.a2bohr
  0.5291772086**-1
end

.run(opts = {}) ⇒ Object 



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# File 'lib/mddb.rb', line 26

def Mddb.run  opts = {}
  if opts[:all]
    frames = Frame.all
  else
    frames = Frame.where(:fid.gte => opts[:from], :fid.lte => opts[:to], :pid => opts[:pid]).all 
  end
  if frames.empty?
    puts "There were no frames in in this range"
  else 
    klasses = Frame.associations.keys.map {|k| k.to_s.classify}
    if klasses.empty?
      puts "There are no objects associated with frame"
    else
      puts "#{klasses.count} models found"
      frames.each do |f|
        klasses.each do |k|
          begin
            puts "attempting to run #{k}"
            m = Object.const_get(k).where(:fid => f.fid).all
            m.each {|m| m.run}
          rescue
            puts "couldn't run calculation on #{k}"
          end
        end
        f.run
      end
    end
  end
end