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Working changes to io.f90

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This commit is contained in:
Alex Selimov 2020-04-21 13:25:55 -04:00
parent f6c0cf93f2
commit e6d7741060
1 changed files with 64 additions and 2 deletions
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66
src/io.f90
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@ -161,7 +161,7 @@ module io
!Calculate total atom number
write_num = atom_num
do i = 1,ele_num
if(type_ele(i) == 'fcc') write_num = write_num + size_ele(i)**3
if((type_ele(i) == 'fcc').or.(type_ele(i) == 'bcc')) write_num = write_num + size_ele(i)**3
end do
!Write total number of atoms + elements
write(11, '(i16, a)') write_num, ' atoms'
@ -196,7 +196,7 @@ module io
do i = 1, ele_num
call interpolate_atoms(type_ele(i), size_ele(i), lat_ele(i), r_node(:,:,:,i), type_interp, r_interp)
select case(trim(adjustl(type_ele(i))))
case('fcc')
case('fcc','bcc')
do iatom = 1, basisnum(lat_ele(i))*size_ele(i)**3
interp_num = interp_num+1
call apply_periodic(r_interp(:,iatom))
@ -949,4 +949,66 @@ module io
call set_max_esize
end if
end subroutine read_pycac
subroutine read_cac(file, displace, temp_box_bd)
!This subroutine is used to read .cac files which are used with the lammpsCAC format
character(len=100), intent(in) :: file
real(kind=dp), dimension(3), intent(in) :: displace
real(kind = dp), dimension(6), intent(out) :: temp_box_bd
character(len=100) :: textholder, element_type, esize
character(len=2) :: atom_species
integer :: i, j, ele_in, type_in, type_map(10), in_basis, node_types(10,8), inod, ibasis, in_basis_types(10)
real(kind=dp) :: mass, r_in(3,10,8)
!First open the file
open(unit=11, file=trim(adjustl(file)), action='read',position='rewind')
!Read header information
read(11, *) textholder
read(11, *) textholder
!Read number of elements
read(11, *) ele_in, textholder
read(11, *) type_in, textholder
!Read box_boundaries
read(11,*) textholder
read(11,*) box_bd(1:2), texholder
read(11,*) box_bd(3:4), texholder
read(11,*) box_bd(5:6), texholder
!Read useless information
read(11,*) textholder
read(11,*) textholder
!Read atomic masses
do i = 1, type_in
read(11,*) j, mass, textholder
call ATOMMASSSPECIES(mass, atom_species)
call add_atom_type(atom_species, type_map(i))
end do
!Read useless info
do i = 1, 3
read(11,*) textholder
end do
!Start the reading loop
do i = 1, ele_in
read(11,*) j, ele, element_type, in_basis, esize
select case(trim(adjustl(element_type)))
case('Eight_Node')
!Read in all the data
do j = 1, 8*in_basis
read(11, *) inod, ibasis, in_basis_types(ibasis), r_in(:,ibasis,inod)
end do
!
end select
end do
end subroutine read_cac
end module io