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