program make_spartan
	USE IMAGE_MODULE 
        implicit none
!----------------------------------------------------------------------------------------------------------------------------------
!	The purpose of this program is to read POSCAR
!	or CONTCAR files and generate spartan input
!	files.
!
!	The names of the POSCAR or CONTCAR files 
!	should be listed in the file "filenames"
!	along with names to use for the corresponding
!	spartan input files.  
!
!----------------------------------------------------------------------------------------------------------------------------------
!	Declarations:
!----------------------------------------------------------------------------------------------------------------------------------
	integer :: num_images
	integer :: counter  
	type (model) :: mod
	type (image) :: this_im 
	character (len=10) ::  im_file, spar_file
	print *, "How many images were made?"
	print *, "Note: mkspartan will try to read two more files than the number of images"
	read(unit=*,fmt=*) num_images
        print *, "How many species are present in the model?"
        read(unit=*,fmt=*) mod%num_spec
        print *, "What is the total number of ions present?"
        read(unit=*,fmt=*) mod%t_num_ions
	open(unit=20, file="filenames", action="read", status="old")	
	counter = 0
	do while (counter <= (num_images+1)) 
	read(unit=20,fmt=*) im_file, spar_file
        print *, "********************************************"
        print *, "Starting Loop from Main"
	print *, im_file, spar_file
        call read_POSCAR(mod, counter, this_im, im_file, spar_file) 
	call write_POSCAR(mod, counter, this_im, im_file, spar_file)
	  counter = counter + 1
	end do
	close(unit=20)
	end program make_images
!----------------------------------------------------------------------------------------------------------------------------------
	subroutine read_POSCAR(mod, counter, this_im, im_file, spar_file)
	USE IMAGE_MODULE
	implicit none
	type (model)  :: mod
        type (image) :: this_im
	integer :: counter
	integer :: a,b
	character (len=10) :: im_file, spar_file
	print *, "********************************************"
	print *, "inside read_POSCAR"
	print *, im_file, spar_file
	open(unit=15,file=im_file, action="read", status="old")
	read(unit=15,fmt=*) this_im%name 
	write(unit=*,fmt=*)"name is ", this_im%name
	read(unit=15,fmt=*) this_im%scale 
	write(unit=*,fmt=*)"scale is ", this_im%scale
	read(unit=15,fmt=*)((this_im%lattvec(a,b),b=1,3),a=1,3)
	do a=1,3
	write(unit=*,fmt=3)"latt_vec",(this_im%lattvec(a,b),b=1,3)
	end do
 3	format(A10,2x,3(1x,f12.6))
 4      format(A10,2x,3(1x,f12.6),A10,2x,3(1x,A2))
	read(unit=15,fmt=*)(this_im%num_atoms_of_species(a),a=1,mod%num_spec)
	write(unit=*,fmt=5)(this_im%num_atoms_of_species(a),a,a=1,mod%num_spec)
 5	format(1x, I2,' atoms of species',I2)
	read(unit=15,fmt=*) this_im%seldyn
	read(unit=15,fmt=*) this_im%direct
	do a=1,mod%t_num_ions
	read(unit=15,fmt=*)(this_im%coords(a,b),b=1,3),(this_im%dyn(a,b),b=1,3)
	write(unit=*,fmt=4)"coord",(this_im%coords(a,b),b=1,3),"dynamics",(this_im%dyn(a,b),b=1,3)
	end do
	close(unit=15)
        open(unit=14, file="batting_order", action="read", status="old")
        do a=1,mod%t_num_ions 
        read(unit=14,fmt=*)this_im%atomic_mass(a)
        end do
        close(unit=14)

        do a=1,mod%t_num_ions
        this_im%sum(a,1) = (this_im%lattvec(1,1)+this_im%lattvec(2,1)+this_im%lattvec(3,1))
        this_im%sum(a,2) = (this_im%lattvec(1,2)+this_im%lattvec(2,2)+this_im%lattvec(3,2))
        this_im%sum(a,3) = (this_im%lattvec(1,3)+this_im%lattvec(2,3)+this_im%lattvec(3,3))
        end do
        this_im%coords_xyz  = this_im%sum   * this_im%coords
        this_im%coords_done = this_im%scale * this_im%coords_xyz
        do a=1,mod%t_num_ions
!        write(unit=*,fmt=3)"done",(this_im%coords_done(a,b),b=1,3)
        end do

	return
	end 	subroutine read_POSCAR
!----------------------------------------------------------------------------------------------------------------------------------
	subroutine write_POSCAR(mod, counter, this_im, im_file, spar_file) 
	USE IMAGE_MODULE
	implicit none
	type (model) :: mod
        type (image) :: this_im 
	character (len=10) ::  im_file, spar_file
	integer, intent(in) :: counter
	integer  :: a,b 
        print *, "********************************************"
        print *, "inside write_POSCAR"
	print *, counter 
	print *, im_file, spar_file
        do a=1,mod%t_num_ions
!        write(unit=*,fmt=3)"im",(this_im%coords_done(a,b),b=1,3)
        end do
 3      format(A10,2x,3(1x,f12.6))
 4	format(A10,2x,3(1x,f12.6),A10,2x,3(1x,A2))
	open(unit=16, file=spar_file, action="write", status="unknown")
	write(unit=16, fmt=*) "HF DIRECT STO-3G"
	write(unit=16, fmt=*) "  "
	write(unit=16, fmt=*) "0 1"
	do a=1,mod%t_num_ions 
	write(unit=16, fmt=6) this_im%atomic_mass(a), (this_im%coords_done(a,b),b=1,3)
	end do
	write(unit=16, fmt=7) "endcart"
	write(unit=16, fmt=*) "  "
 6	format(I3,2x,3(f12.6))
 7 	format(A7)

	close(unit=16)
	return
	end 	subroutine write_POSCAR 
!----------------------------------------------------------------------------------------------------------------------------------
        MODULE IMAGE_MODULE

        type model
        integer :: num_spec
        integer :: t_num_ions
        end type model

        type image
        character (len=10) :: name, direct, seldyn
        real :: scale
        integer :: a,b
        real,dimension(1:3,1:3) :: lattvec
        integer,dimension(1:2)    :: num_atoms_of_species
	integer,dimension(1:48)   :: atomic_mass
 	real,dimension(1:48,1:3)     :: sum
        real,dimension(1:48,1:3)     :: coords
	real,dimension(1:48,1:3)     :: coords_xyz
	real,dimension(1:48,1:3)     :: coords_done
	character (len=2),dimension(1:48,1:3)      ::  dyn
	real,dimension(1:3)  :: sum_pos
        end type image

        end MODULE IMAGE_MODULE