First working version of model builder with several output file types and mode_create working
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Alex
parent
8217e8b51c
commit
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6 changed files with 418 additions and 142 deletions
118
src/io.f90
118
src/io.f90
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@ -64,10 +64,13 @@ module io
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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."
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"please input a filename with extension from following list: xyz, lmp, vtk."
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read(*,*) temp_outfile
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end select
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@ -81,6 +84,9 @@ module io
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integer :: i
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!Find max esize which will be needed later
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call set_max_esize
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do i = 1, outfilenum
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!Pull out the extension of the file and call the correct write subroutine
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select case(trim(adjustl(outfiles(i)(scan(outfiles(i),'.',.true.)+1:))))
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@ -88,6 +94,8 @@ module io
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call write_xyz(outfiles(i))
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case('lmp')
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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 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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@ -138,10 +146,10 @@ module io
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end subroutine write_xyz
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subroutine write_lmp(file)
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integer :: write_num, i
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character(len=100), intent(in) :: 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, iatom, type_interp(max_basisnum*max_esize**3)
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real(kind=dp) :: r_interp(3, max_basisnum*max_esize**3), mass
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open(unit=11, file=trim(adjustl(file)), action='write', status='replace',position='rewind')
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@ -150,10 +158,13 @@ module io
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write(11, '(a)')
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!Calculate total atom number
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write_num = atom_num
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do i = 1,ele_num
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if(type_ele(i) == 'fcc') write_num = write_num + size_ele(i)**3
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end do
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!Write total number of atoms + elements
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write(11, '(i16, a)') write_num, ' atoms'
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!Write number of atom types
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write(11, '(i16, a)') 1, ' 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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@ -163,15 +174,106 @@ module io
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!Masses
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write(11, '(a)') 'Masses'
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write(11, '(a)') ' '
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write(11, '(i16, f23.15)') 1, 63.546
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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)') i, mass
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end do
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write(11, '(a)') ' '
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!Write atom positions
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write(11, '(a)') 'Atoms'
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write(11, '(a)') ' '
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do i = 1, atom_num
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write(11, '(2i16, 3f23.15)') i, 1, r_atom(:,i)
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write(11, '(2i16, 3f23.15)') i, type_atom(i), r_atom(:,i)
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end do
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!Write refined element atomic positions
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do i = 1, ele_num
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call interpolate_atoms(type_ele(i), size_ele(i), lat_ele(i), r_node(:,:,:,i), type_interp, r_interp)
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select case(trim(adjustl(type_ele(i))))
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case('fcc')
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do iatom = 1, basisnum(lat_ele(i))*size_ele(i)**3
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write(11, '(2i16, 3f23.15)') atom_num+iatom, type_interp(iatom), r_interp(:,iatom)
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end do
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end select
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end do
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end subroutine write_lmp
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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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character(len=100), intent(in) :: file
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1 format('# vtk DataFile Version 4.0.1', / &
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'CAC output -- cg', / &
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'ASCII')
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11 format('# vtk DataFile Version 4.0.1', / &
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'CACmb output -- atoms', / &
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'ASCII')
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2 format('DATASET UNSTRUCTURED_GRID')
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3 format('POINTS', i16, ' float')
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4 format(/'CELLS', 2i16)
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5 format(/'CELL_TYPES', i16)
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12 format(/'CELL_DATA', i16)
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16 format(/'POINT_DATA', i16)
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17 format('SCALARS weight float', / &
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'LOOKUP_TABLE default')
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18 format('SCALARS atom_type float', / &
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'LOOKUP_TABLE default')
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20 format('SCALARS lattice_type float', /&
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'LOOKUP_TABLE default')
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!First we write the vtk file containing the atoms
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open(unit=11, file='atoms_'//trim(adjustl(file)), action='write', status='replace',position='rewind')
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write(11, 11)
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write(11, 2)
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write(11, 3) atom_num
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do i = 1, atom_num
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write(11, '(3f23.15)') r_atom(:,i)
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end do
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write(11,4) atom_num, atom_num*2
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do i = 1, atom_num
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write(11, '(2i16)') 1, i-1
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end do
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write(11, 5) atom_num
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do i = 1, atom_num
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write(11, '(i16)') 1
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end do
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write(11, 16) atom_num
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write(11, 18)
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do i = 1, atom_num
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write(11, '(i16)') type_atom(i)
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end do
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close(11)
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open(unit=11, file='cg_'//trim(adjustl(file)), action='write', status='replace',position='rewind')
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write(11,1)
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write(11,2)
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write(11,3) node_num
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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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end do
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end do
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end do
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write(11, 4) ele_num, ele_num + node_num
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do i =1, ele_num
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write(11, '(9i16)') ng_node(lat_ele(i)), (j, j = (i-1)*ng_node(lat_ele(i)), i*ng_node(lat_ele(i))-1)
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end do
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write(11,5) ele_num
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do i = 1, ele_num
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if(trim(adjustl(type_ele(i))) == 'fcc') write(11, '(i16)') 12
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end do
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write(11,12) ele_num
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write(11,20)
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do i = 1, ele_num
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write(11, '(i16)') lat_ele(i)
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end do
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close(11)
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end subroutine
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end module io
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