CACmb/src/io.f90

module io

    use elements
    use parameters
    use atoms

    implicit none

    integer :: outfilenum = 0
    character(len=100) :: outfiles(10)

   public 
   contains

    subroutine get_out_file(filename)

        implicit none

        character(len=100), intent(in) :: filename
        character(len=100) :: temp_outfile
        character(len=1) :: overwrite
        logical :: file_exists

        !If no filename is provided then this function is called with none and prompts user input
        if (filename=='none') then 
            print *, "Please specify a filename or extension to output to:"
            read(*,*) temp_outfile
        else
            temp_outfile = filename
        end if

        !Infinite loop which only exists if user provides valid filetype
        overwrite = 'r'
        do while(.true.)

            !Check to see if file exists, if it does then ask user if they would like to overwrite the file
            inquire(file=trim(temp_outfile), exist=file_exists)
            if (file_exists) then 
                if (overwrite == 'r') print *, "File ", trim(temp_outfile), " already exists. Would you like to overwrite? (Y/N)"
                read(*,*) overwrite
                if((scan(overwrite, "n") > 0).or.(scan(overwrite, "N") > 0)) then 
                    print *, "Please specify a new filename with extension:"
                    read(*,*) temp_outfile
                else if((scan(overwrite, "y") > 0).or.(scan(overwrite, "Y") > 0)) then 
                    continue
                else
                    print *, "Please pick either y or n"
                    read(*,*) overwrite
                end if

            end if

            if (scan(temp_outfile,'.',.true.) == 0) then 
                print *, "No extension included on filename, please type a full filename that includes an extension."
                read(*,*) temp_outfile
                cycle
            end if
            select case(temp_outfile(scan(temp_outfile,'.',.true.)+1:))
            case('xyz')
                outfilenum=outfilenum+1
                outfiles(outfilenum) =  temp_outfile
                exit
            case('lmp')
                outfilenum=outfilenum+1
                outfiles(outfilenum) = temp_outfile
                exit

            case default    
                print *, "File type: ", trim(temp_outfile(scan(temp_outfile,'.',.true.):)), "not currently accepted. ", &
                         "please input a filename with extension from following list: xyz."
                read(*,*) temp_outfile

            end select
        end do

    end subroutine get_out_file 


    subroutine write_out
        !This subroutine loops over alll of the outfile types defined and calls the correct writing subroutine

        integer :: i 

        do i = 1, outfilenum
            !Pull out the extension of the file and call the correct write subroutine
            select case(trim(adjustl(outfiles(i)(scan(outfiles(i),'.',.true.)+1:))))
            case('xyz')
                call write_xyz(outfiles(i))
            case('lmp')
                call write_lmp(outfiles(i))
            case default
                print *, "The extension ", trim(adjustl(outfiles(i)(scan(outfiles(i),'.',.true.)+1:))), &
                         " is not accepted for writing. Please select from: xyz and try again"
                stop 

            end select
        end do 
    end subroutine write_out



    subroutine write_xyz(file)
        !This is the simplest visualization subroutine, it writes out all nodal positions and atom positions to an xyz file
        character(len=100), intent(in) :: file 

        integer :: node_num, i, inod, ibasis

        open(unit=11, file=trim(adjustl(file)), action='write', status='replace',position='rewind')

        !Calculate total node number
        node_num=0
        do i = 1, ele_num
            node_num = node_num + basisnum(lat_ele(i))*ng_node(lat_ele(i))
        end do

        !Write total number of atoms + elements
        write(11, '(i16)') node_num+atom_num
         
        !Write comment line
        write(11, '(a)') "#Node + atom file created using cacmb"

        !Write nodal positions
        do i = 1, ele_num
            do inod = 1, ng_node(lat_ele(i))
                do ibasis = 1, basisnum(lat_ele(i))
                        write(11, '(a, 3f23.15)') basis_type(ibasis,lat_ele(i)), r_node(:,ibasis,inod,i)
                end do 
            end do 
        end do 

        !Write atom positions
        do i = 1, atom_num
            write(11, '(a, 3f23.15)') type_atom(i), r_atom(:,i) 
        end do

        !Finish writing 
        close(11)
    end subroutine write_xyz

    subroutine write_lmp(file)

        integer :: write_num, i
        character(len=100), intent(in) :: file
        !This subroutine writes out a .lmp style dump file

        open(unit=11, file=trim(adjustl(file)), action='write', status='replace',position='rewind')

        !Comment line
        write(11, '(a)') '# lmp file made with cacmb'
        write(11, '(a)')
        !Calculate total atom number
        write_num = atom_num
        !Write total number of atoms + elements
        write(11, '(i16, a)') write_num, ' atoms'
        !Write number of atom types 
        write(11, '(i16, a)') 1, ' atom types'

        write(11,'(a)') ' '
        !Write box bd
        write(11, '(2f23.15, a)') box_bd(1:2), ' xlo xhi'
        write(11, '(2f23.15, a)') box_bd(3:4), ' ylo yhi'
        write(11, '(2f23.15, a)') box_bd(5:6), ' zlo zhi'

        !Masses
        write(11, '(a)') 'Masses'
        write(11, '(a)') ' '
        write(11, '(i16, f23.15)') 1, 63.546
        write(11, '(a)') ' '

        !Write atom positions
        write(11, '(a)') 'Atoms'
        write(11, '(a)') ' '
        do i = 1, atom_num
            write(11, '(2i16, 3f23.15)') i, 1, r_atom(:,i) 
        end do
    end subroutine write_lmp
end module io