#!/usr/bin/ruby
#
# Output displaced vector from equilibrium position, HF-forces, and atomic mass for displaced atoms.
# These data are sufficient to construct Local harmonic model.
# If one has an additive information of symmetry-weight factor of a particular atom, Fvib can be estimated.
#
# Require DISP file and vasprun.xml files.
#
# First written by k-fleak
#   Time-stamp: <05/10/20>
#
# Usage: (example)
# > ruby forceForLH.rb move*/vasprun.xml
#

home = "."

require "#{home}/makePosForce.rb"

class VasprunRead < ForceForMaple
  def initialize(filename)
    super(filename)
    setData()
    @disp = ParseDISP.new()
    @dispAtom = @disp.getAtomIndex
    @dispPosition = @disp.getDispPos
    @atomWeight = setAtomWeight
    @absDispPosition = setAbsDispPosition
  end

  def printAll(i, index)
    printArray(@absDispPosition[i.to_i], @force[index.to_i-1], @atomWeight[index.to_i-1] )
    printf("\n")
  end

  private

  def setAtomWeight
    tmpWeight = Array.new
    @vasprun.atomNum.each_with_index do |n,i|
      n.to_i.times do |j|
        tmpWeight << @vasprun.atomWeight[i]
      end
    end
    tmpWeight
  end
  
  protected
  
  def setAbsDispPosition
    multiply(@dispPosition, @basis)
  end
end


class ForceForLH
  def initialize
    @disp = ParseDISP.new()
    @atomIndex = @disp.getAtomIndex
  end

  def start
    ARGV.each_with_index do |filename,i|
      vasprun = VasprunRead.new(filename)
      vasprun.printAll(i, @atomIndex[i])
    end
  end
end


forceLH = ForceForLH.new()
forceLH.start()