Working writing to lammpsCAC format
This commit is contained in:
Alex Selimov
parent
033b44dc40
commit
54aa50b605
159
src/io.f90
159
src/io.f90
@ -6,8 +6,8 @@ module io
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implicit none
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integer :: outfilenum = 0
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character(len=100) :: outfiles(10)
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integer :: outfilenum = 0, infilenum = 0
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character(len=100) :: outfiles(10), infiles(10)
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public
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contains
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@ -41,6 +41,7 @@ module io
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if((scan(overwrite, "n") > 0).or.(scan(overwrite, "N") > 0)) then
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print *, "Please specify a new filename with extension:"
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read(*,*) temp_outfile
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cycle
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else if((scan(overwrite, "y") > 0).or.(scan(overwrite, "Y") > 0)) then
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continue
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else
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@ -56,21 +57,13 @@ module io
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cycle
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end if
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select case(temp_outfile(scan(temp_outfile,'.',.true.)+1:))
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case('xyz')
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case('xyz','lmp','vtk','cac')
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outfilenum=outfilenum+1
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outfiles(outfilenum) = temp_outfile
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exit
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case('lmp')
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outfilenum=outfilenum+1
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outfiles(outfilenum) = temp_outfile
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exit
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case('vtk')
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outfilenum=outfilenum+1
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outfiles(outfilenum)=temp_outfile
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exit
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case default
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print *, "File type: ", trim(temp_outfile(scan(temp_outfile,'.',.true.):)), "not currently accepted. ", &
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"please input a filename with extension from following list: xyz, lmp, vtk."
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print *, "File type: ", trim(temp_outfile(scan(temp_outfile,'.',.true.):)), " not currently accepted. ", &
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"please input a filename with extension from following list: xyz, lmp, vtk, cac."
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read(*,*) temp_outfile
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end select
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@ -78,6 +71,52 @@ module io
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end subroutine get_out_file
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subroutine get_in_file(filename)
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implicit none
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character(len=100), intent(in) :: filename
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character(len=100) :: temp_infile
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logical :: file_exists
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!If no filename is provided then this function is called with none and prompts user input
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if (filename=='none') then
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print *, "Please specify a filename with extension to read in:"
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read(*,*) temp_infile
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else
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temp_infile = filename
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end if
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!Infinite loop which only exists if user provides valid filetype
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do while(.true.)
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!Check to see if file exists, if it doesn't then ask the user for another input
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inquire(file=trim(temp_infile), exist=file_exists)
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if (.not.file_exists) then
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print *, "The file ", temp_infile, "does not exist, please input an existing file to read in."
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read(*,*) temp_infile
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cycle
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end if
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if (scan(temp_outfile,'.',.true.) == 0) then
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print *, "No extension included on filename, please type a full filename that includes an extension."
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read(*,*) temp_infile
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cycle
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end if
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select case(temp_outfile(scan(temp_outfile,'.',.true.)+1:))
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case('cac')
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infilenum=infilenum+1
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infiles(infilenum) = temp_infile
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exit
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case default
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print *, "File type: ", trim(temp_infile(scan(temp_outfile,'.',.true.):)), " not currently accepted. ", &
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"please input a filename with extension from following list: cac."
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read(*,*) temp_infile
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end select
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end do
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end subroutine get_in_file
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subroutine write_out
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!This subroutine loops over alll of the outfile types defined and calls the correct writing subroutine
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@ -96,6 +135,8 @@ module io
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call write_lmp(outfiles(i))
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case('vtk')
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call write_vtk(outfiles(i))
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case('cac')
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call write_lmpcac(outfiles(i))
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case default
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print *, "The extension ", trim(adjustl(outfiles(i)(scan(outfiles(i),'.',.true.)+1:))), &
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" is not accepted for writing. Please select from: xyz and try again"
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@ -201,6 +242,71 @@ module io
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end do
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end subroutine write_lmp
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subroutine write_lmpcac(file)
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!This subroutine writes out a .lmp style dump file
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character(len=100), intent(in) :: file
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integer :: write_num, i, inod, ibasis
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real(kind=dp) :: mass
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1 format(i16, ' Eight_Node', 4i16)
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2 format(i16, ' Atom', 4i16)
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3 format(3i16,3f23.15)
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open(unit=11, file=trim(adjustl(file)), action='write', status='replace',position='rewind')
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!Comment line
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write(11, '(a)') '# CAC input file made with cacmb'
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write(11, '(a)')
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!Calculate total atom number
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write_num = atom_num + ele_num
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!Write total number of atoms + elements
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write(11, '(i16, a)') write_num, ' cac elements'
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!Write number of atom types
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write(11, '(i16, a)') atom_types, ' atom types'
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write(11,'(a)') ' '
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!Write box bd
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write(11, '(2f23.15, a)') box_bd(1:2), ' xlo xhi'
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write(11, '(2f23.15, a)') box_bd(3:4), ' ylo yhi'
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write(11, '(2f23.15, a)') box_bd(5:6), ' zlo zhi'
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!Masses
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write(11, '(a)') 'Masses'
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write(11, '(a)') ' '
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do i =1, atom_types
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call atommass(type_to_name(i),mass)
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write(11, '(i16, f23.15, 2a)') i, mass, ' # ', type_to_name(i)
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end do
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write(11, '(a)') ' '
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write(11, '(a)') 'CAC Elements'
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write(11, '(a)') ' '
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!Write element nodal positions
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do i = 1, ele_num
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select case(trim(adjustl(type_ele(i))))
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case('fcc')
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!The first entry is the element specifier
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write(11,1) i, basisnum(lat_ele(i)), size_ele(i), size_ele(i), size_ele(i)
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do ibasis = 1, basisnum(lat_ele(i))
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do inod = 1, 8
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!Nodal information for every node
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write(11,3) inod, ibasis, basis_type(ibasis,lat_ele(i)), r_node(:,ibasis,inod,i)
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end do
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end do
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end select
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end do
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do i = 1, atom_num
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!Element specifier dictating that it is an atom
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write(11,2) ele_num+i, 1, 1, 1, 1
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!Write the atomic information
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write(11,3) 1, 1, type_atom(i), r_atom(:,i)
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end do
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end subroutine write_lmpcac
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subroutine write_vtk(file)
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!This subroutine writes out a vtk style dump file
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integer :: i, j, inod, ibasis
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@ -257,7 +363,7 @@ module io
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do i = 1, ele_num
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do inod=1, ng_node(lat_ele(i))
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do ibasis = 1, basisnum(lat_ele(i))
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write(11, '(3f23.1)') sum(r_node(:,:,inod,i),2)/basisnum(lat_ele(i))
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write(11, '(3f23.15)') sum(r_node(:,:,inod,i),2)/basisnum(lat_ele(i))
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end do
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end do
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end do
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@ -276,4 +382,29 @@ module io
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end do
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close(11)
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end subroutine
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! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! READ SUBROUTINES !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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! subroutine read_lmpcac(file, box_bd)
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! !This subroutine reads in a lmpcac file which can be used with different options and modes
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! !Arguments
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! character(len=100), intent(in) :: file
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! real(kind=wp), dimension(6), intent(out) :: box_bd
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! !Internal variables
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! character(len=1000) :: line
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! integer :: read_num, atom_lim, ele_lim
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! !Open the lmpcac file
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! open(unit=11, file=file, action='read', position='rewind')
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! !Skip header lines
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! read(11,*) line
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! read(11,*) line
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! !Read total number of elements
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! end subroutine read_lmpcac
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end module io
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@ -432,7 +432,6 @@ module mode_create
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end do
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!Now figure out how many lattice points could not be contained in elements
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print *, count(lat_points)
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allocate(r_atom_lat(3,count(lat_points)))
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lat_atom_num = 0
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do ix = 1, bd_in_array(3)
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@ -453,7 +452,6 @@ module mode_create
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end do
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end do
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print *, lat_atom_num
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end if
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end subroutine build_with_rhomb
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