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

# Show state of vasp geometry optimization calculations.

#require "vasputils/calcseries.rb"
require "rubygems"
gem "vasputils"
require "vasputils.rb"

require "pp"
require "csv"
require "optparse"

DEFAULT_ITEMS = [
    :klass_name,
    :state,
    :toten,
    :dir,
]
ALL_ITEMS = [
    :ka,
    :kb,
    :kc,
    :encut,
    :i_step,
    :e_step,
    :time,
] + DEFAULT_ITEMS

# for printf option. minus value indicate left shifted printing.
WIDTH = {
    :dir         => "-20",
    :e_step      => "3",
    :i_step      => "3",
    :klass_name  => "11",
    :ka          => "2",
    :kb          => "2",
    :kc          => "2",
    :encut       => "6",
    :state       => "10",
    :time        => "15",
    :toten       => "17",
}

ALL_DIR_STATES = [
    :finished,
    :yet,
    :terminated,
    :started,
]

## option analysis
show_items = []
show_dir_states = []
OPTIONS = {}
op = OptionParser.new
OPTIONS[:show_dir] = []
op.on("-f", "--finished"  , "Show finished dir."   ){show_dir_states << :finished}
op.on("-y", "--yet"       , "Show yet dir."        ){show_dir_states << :yet}
op.on("-t", "--terminated", "Show terminated dir." ){show_dir_states << :terminated}
op.on("-s", "--started"   , "Show sarted dir."     ){show_dir_states << :started}
op.on("-l", "--dirs-with-matches", "Show dir name only."){OPTIONS[:dirnameonly  ] = true}

op.on("-a", "--all-items"   , "Show all items."         ){OPTIONS[:all_items] = true}
op.on("-S", "--state"       , "Show STATE."             ){show_items << :state    }
op.on("-e", "--toten"       , "Show TOTEN."             ){show_items << :toten    }
op.on("-i", "--ionic-steps" , "Show ionic steps as I_S."){show_items << :ionic_steps}
op.on("-L", "--last-update" , "Show LAST-UPDATE."       ){show_items << :last_update}
op.on("-k", "--kpoints" , "Show KPOINTS."               ){
    show_items << :ka
    show_items << :kb
    show_items << :kc
}
op.on("-c", "--encut" , "Show ENCUT."                   ){show_items << :encut    }
op.on("-C", "--csv" , "CSV format"                   ){OPTIONS[:csv] = true}
op.parse!(ARGV)

if OPTIONS[:all_items]
    SHOW_ITEMS = ALL_ITEMS
elsif OPTIONS[:dirnameonly]
    SHOW_ITEMS = [:dir]
elsif show_items.empty?
    SHOW_ITEMS = DEFAULT_ITEMS
else 
    SHOW_ITEMS = show_items.push :dir
end

if show_dir_states.empty?
    show_dir_states = ALL_DIR_STATES
else 
    show_dir_states # do nothing
end

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

def show(hash)
    items = SHOW_ITEMS.map do |item|
        val = sprintf("%#{WIDTH[item]}s", hash[item])
        val = hash[item] if OPTIONS[:csv]
        val
    end
    separator = " "
    separator = "," if OPTIONS[:csv]

    puts items.join(separator)
end

#I_S is ionic steps
#E_S is electronic steps
unless OPTIONS[:dirnameonly]
    results = {
        :klass_name => "TYPE",
        :ka         => "KA",
        :kb         => "KB",
        :kc         => "KC",
        :encut      => "ENCUT",
        :state      => "STATE",
        :toten      => "TOTEN",
        :i_step     => "I_S",
        :e_step     => "E_S",
        :time       => "LAST_UPDATE",
        :dir        => "DIR"
    }
    show(results)
end

dirs.each do |dir|
    next unless File.directory? dir
    #pp dir

    begin
        klass_name = "VaspDir"
        calc = VaspUtils::VaspDir.new(dir)
        state = calc.state
        begin
            outcar = calc.outcar
            toten    = outcar[:totens][-1].to_f
            i_step = outcar[:ionic_steps]
            e_step = outcar[:electronic_steps]
            #time = calc.latest_modified_time.to_s
            time = calc.latest_modified_time.strftime("%Y%m%d-%H%M%S")
            ka, kb, kc = calc.kpoints[:mesh]
            encut = calc.incar["ENCUT"]
        rescue
            toten = i_step = e_step = time = ka = kb = kc = encut = ""
        end

    rescue VaspUtils::VaspDir::InitializeError
        klass_name = "-------"
        #state = toten = i_step = e_step = "---"
    end
    results = {
        :klass_name => klass_name,
        :ka         => ka,
        :kb         => kb,
        :kc         => kc,
        :encut      => encut,
        :state      => state,
        :toten      => toten,
        :i_step     => i_step,
        :e_step     => e_step,
        :time       => time,
        :dir        => dir,
    }

    show(results) if show_dir_states.include? results[:state]

end