#! /usr/bin/env ruby
# coding: utf-8

# Show state of vasp geometry optimization calculations.

#require "vasputils/calcseries.rb"
require "vasputils/vaspgeomopt.rb"
require "optparse"

# option analysis
OPTIONS = Hash.new
op = OptionParser.new
op.on("-c", "--cutoff"          , "Show cutoff energy.    "){ OPTIONS[:cutoff ] = true }
op.on("-e", "--electronic-steps", "Show electronic-steps." ){ OPTIONS[:e_steps] = true }
op.on("-i", "--ionic-steps"     , "Show ionic-steps."      ){ OPTIONS[:i_steps] = true }
op.on("-k", "--k-mesh"          , "Show k-mesh."           ){ OPTIONS[:k_mesh] = true }
op.on("-K", "--irr-kpoints"     , "Show irreducible k-points."){ OPTIONS[:irr_k    ] = true }
op.on("-l", "--lattice-const"   , "Show lattice constants."){ OPTIONS[:lattice] = true }
op.on("-t", "--elapsed-time"    , "Show elapsed-time."     ){ OPTIONS[:time   ] = true }
op.on("-T", "--time-estesp"     , "Show time per elec. steps."){ OPTIONS[:time_e] = true }
op.on("-E", "--toten"           , "Show toten."            ){ OPTIONS[:toten  ] = true }
op.on("-a", "--all"             , "Show all information."  ){
  # -a で出力される順序はここで決まる。
  OPTIONS[:cutoff    ] = true
  OPTIONS[:irr_k     ] = true
  OPTIONS[:k_mesh    ] = true
  OPTIONS[:i_steps   ] = true
  OPTIONS[:e_steps   ] = true
  OPTIONS[:time      ] = true
  OPTIONS[:time_e    ] = true
  OPTIONS[:lattice   ] = true
  OPTIONS[:toten     ] = true
}

op.parse!(ARGV)

dirs = ARGV
dirs = Dir.glob("*").sort if ARGV.empty?

## generate headline
#items  = []
#OPTIONS.each do |key, val|
#  case key
#  when :cutoff    then items << sprintf("%6s", "ENCUT")
#  when :k_mesh    then items << sprintf("%2s, %2s, %2s, %8s, %8s, %8s",
#    "ka", "kb", "kc", "ka_shift", "kb_shift", "kc_shift")
#  when :irr_k     then items << sprintf("%4s", "ir_k")
#  when :lattice   then
#    items << sprintf("%9s, %9s, %9s, %9s, %9s, %9s",
#      "a", "b", "c", "alpha", "beta", "gamma")
#  when :e_steps   then items << sprintf("%4s", "el_s")
#  when :i_steps   then items << sprintf("%4s", "io_s")
#  when :time      then items << sprintf("%8s", "time")
#  when :time_e    then items << sprintf("%8s", "time/ele")
#  when :toten     then items << sprintf("%16s", "TOTEN")
#  end
#end
#items << "calc_name"
#puts "#" + items.join(", ")

dirs.each do |dir|
  begin
    ldir = VaspGeomOpt.new(dir).latest_dir
    results = []
    names = []
    OPTIONS.each do |key, val|
      case key
      when :cutoff
        results << sprintf("%6s", ldir.finished_calc.incar["ENCUT"])
      when :k_mesh    then results << sprintf("%2d, %2d, %2d, %8.5f, %8.5f, %8.5f",
        * ldir.finished_calc.kpoints[:mesh], * ldir.finished_calc.kpoints[:shift])
      when :irr_k     then results << sprintf("%4d", ldir.finished_calc.outcar[:irreducible_kpoints])
      when :lattice   then
        results << sprintf("%9.5f, %9.5f, %9.5f, %9.5f, %9.5f, %9.5f",
          * ldir.finished_calc.contcar.axes.get_lattice_constants)
      when :e_steps   then results << sprintf("%4d", ldir.internal_steps)
      when :i_steps   then results << sprintf("%4d", ldir.external_steps)
      when :time      then results << sprintf("%8d", ldir.elapsed_time)
      when :time_e    then results << sprintf("%8d", ldir.elapsed_time/ldir.internal_steps)
      when :toten     then results << sprintf("%16.4f", ldir.finished_calc.outcar[:totens][-1])
      end
    end
    results << dir
    puts " " + results.join(", ")
  rescue
    puts "Something wrong: #{dir}"
    next
  end

end