# VERSION 1.0 - 01-10-2012

puts "\nWelcome to";
puts "-----------"
puts "................................................................................"
puts "................................................................................"
puts ".............OOO,...OOO........ZOOOOOOO........................................."
puts ".............OOO...,OO8.......=OOO.............................................."
puts ".............OOO...?OOZ........OOZ.............................................."
puts ".............OOO...OOOZ........:OOO8............................................"
puts ".............OOO...OOO=..........8OOO:.........................................."
puts ".............OOO...OOO.............OOOO........................................."
puts ".............OOO...OOO..............OOO........................................."
puts ".............OOO...OOO8OOOOOZ.O8Z,0OOOO........................................."
puts ".............OOO...OOOOOOOOOO.8OOOOOO..........................................."
puts "................................................................................"
puts "................................................................................"
puts ".......................................,........................................"
puts ".....7OOOO.............................OO,......................................"
puts ".....OO.OOO..........,,.........~......OO..........................=..........:."
puts "....OO...OO ....OO+OOOOOO...OO7,.OOO...OO..OOO....OO..OOOOOOO..,OO8,8OO...OOOOO?"
puts "...OOO...OOO....OOO....OOI.......ZOO...OO..,OO...OOI.....OOO...OO....OOO..OOO..."
puts "..OOOOOOOOOO....OO.....OO,..,OOOOOOO...OO...OO0.ZOO.....OOZ...OOOOOOOOOO.,OO...."
puts ".OOO .....OOO...OO.....OO..OOO...,OO..7OO....OO.OO....ZOO.....?OO .......7OO...."
puts "~OO:.......OO=.ZOO.....OO..OOO...ZOO..OOO....OOOO....OOOI+??0..OOO?...O..OOO...."
puts "OOO........OOO.OOO.....O8...OOOO.OOO..OOO.....OOO....OOOOOOOZ....OOOOOO..OOO...."
puts ".............................................OOO................................"
puts "..........................................OOOOO................................."
puts "................................................................................"
puts "................................................................................"
puts "..................by...Juan.P.Bustamante..Victoria.G.Dumas..&..Marcelo.A.Marti.."
puts "..........................................................................2012.."

puts "\n\n--------- a programm that analyzes ligand migration thought ILS grids ----------\n\n"


puts "What do you want to do?"
puts "1- Search for energetic minimun"
puts "2- Find the best energetic way between two minima"

set opcion 'asd';
set seguir 0;

while {$seguir == 0 && ([string compare $opcion "2"] != 0 || [string compare $opcion "1"] != 0 || [string compare $opcion "exit"] != 0)} \
{
  set opcion [gets stdin ];

  if {[string compare $opcion "2"] == 0} \
  {
    puts "Enter the reference pdb \n"
    set pdb_ok 0;

    while { $pdb_ok == 0 } \
    {
      set a_pdb_file [gets stdin]
      if {[file exists $a_pdb_file] == 1} \
      {
	axes location Off
	mol new $a_pdb_file type pdb first 0 last -1 step 1 waitfor 1
	mol modstyle 0 0 NewRibbons 0.300000 10.000000 3.000000 0
	display projection Orthographic

	set pdb_ok 1;
      } else {puts "The pdb file is not found in the directory. Try again"}
    }

    puts "Enter your .dx file \n"
    set dx_ok 0;

    while { $dx_ok == 0 } \
    {
      set a_dx_file [gets stdin]

      if {[file exists $a_dx_file] == 1} \
      {
	set dx_file [open $a_dx_file r]

	mol new $a_dx_file type dx first 0 last -1 step 1 waitfor 1 volsets 0
	mol modstyle 0 1 Isosurface 0.723546 0 2 0 1 1
	mol modmaterial 0 1 Transparent
	display resetview

	puts "To continue, please type 'source S3 Script code.tcl' without the inverted commas";
	puts "Take in to acount that you will need the initial and final coordinates of minima, so if you don't have it yet, please obtain it and then continue with this program";

	set dx_ok 1;
	set seguir 1;
      } else {puts "The dx file is not found in the directory. Try again"}
    }

  } elseif {[string compare $opcion "1"] == 0} \
  {
    puts "Enter the reference pdb \n"
    set pdb_ok 0;

    while { $pdb_ok == 0 } \
    {
      set a_pdb_file [gets stdin]
      if {[file exists $a_pdb_file] == 1} \
      {
	axes location Off
	mol new $a_pdb_file type pdb first 0 last -1 step 1 waitfor 1
	mol modstyle 0 0 NewRibbons 0.300000 10.000000 3.000000 0
	display projection Orthographic

	set pdb_ok 1;
      } else {puts "The pdb file is not found in the directory. Try again"}
    }

    puts "Enter your .dx file \n"
    set dx_ok 0;

    while { $dx_ok == 0 } \
    {
      set a_dx_file [gets stdin]

      if {[file exists $a_dx_file] == 1} \
      {
	set dx_file [open $a_dx_file r]

	mol new $a_dx_file type dx first 0 last -1 step 1 waitfor 1 volsets 0
	mol modstyle 0 1 Isosurface 0.723546 0 2 0 1 1
	mol modmaterial 0 1 Transparent
	display resetview

	puts "To continue, please type 'source S2 Script code.tcl' without the inverted commas";
	puts "If you want to find energetic minimun close to some coordinate, please take the coordinates before continue with this program";

	set dx_ok 1;
	set seguir 1;
      } else {puts "The dx file is not found in the directory. Try again"}
    }

  } elseif {[string compare $opcion "exit"] == 0} \
  {
    puts "saliendo..."
    set seguir 1;

  } else { puts "Please type '1' or '2' without the inverted commas. Or type 'exit'";}
}