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Added random option which can be used to create vacancy fields

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This commit is contained in:
Alex Selimov 2020-05-26 11:51:46 -04:00
parent 5dda0e3b81
commit e5eec7a7cd
2 changed files with 50 additions and 3 deletions
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9
README.md
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@ -258,6 +258,15 @@ delete
This command deletes all selected atoms and elements within the group.
**Random**
```
random n
```
This command selects `n` random atoms and `n` random elements within your group bounds. If using group type `atoms` or `elements` then only `n` random atoms or elements are selected. This random atoms/elements then form the new group.
### Option overwrite
```

44
src/opt_group.f90
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@ -8,7 +8,7 @@ module opt_group
use box
implicit none
integer :: group_ele_num, group_atom_num, remesh_size,normal, dim1, dim2
integer :: group_ele_num, group_atom_num, remesh_size,normal, dim1, dim2, random_num
character(len=15) :: type, shape !Type indicates what element type is selected and shape is the group shape
real(kind=dp) :: block_bd(6), centroid(3), vertices(3,3),disp_vec(3), tip_radius, bwidth
logical :: displace, delete, max_remesh, refine, group_nodes
@ -27,6 +27,7 @@ module opt_group
group_ele_num = 0
group_atom_num = 0
remesh_size=0
random_num=0
displace=.false.
delete=.false.
max_remesh=.false.
@ -347,6 +348,11 @@ module opt_group
delete=.true.
case('nodes')
group_nodes=.true.
case('random')
arg_pos = arg_pos + 1
call get_command_argument(arg_pos, textholder, arglen)
if (arglen==0) stop "Missing number of random atoms in group command"
read(textholder, *) random_num
case default
!If it isn't an available option to opt_disl then we just exit
exit
@ -357,15 +363,18 @@ module opt_group
subroutine get_group
!This subroutine finds all elements and/or atoms within the group boundaries
!specified by the user.
integer :: i, j, inod, ibasis
integer :: i, j, inod, ibasis, temp
integer, allocatable :: resize_array(:)
real(kind=dp) :: r_center(3)
real(kind=dp) :: r_center(3), rand
select case(trim(adjustl(shape)))
case('block')
print *, "Group has block shape with boundaries: ", block_bd
case ('wedge')
print *, "Group has wedge shape with dim1", dim1, "and dim2", dim2, "and vertices ", vertices
case ('notch')
print *, "Group has notch shape with dim1", dim1, "and dim2", dim2, " tip radius ", tip_radius, "and vertices ", &
vertices
case('id')
print *, 'Group contains ', group_ele_num, " elements and ", group_atom_num, " atoms."
return
@ -401,6 +410,7 @@ module opt_group
element_index(group_ele_num) = i
end if
end do
else if(group_nodes) then
eleloop:do i = 1, ele_num
r_center(:) = 0.0_dp
@ -421,6 +431,21 @@ module opt_group
end do
end do eleloop
end if
if(random_num > 0) then
!If we have the random option enabled then we select random_num number of elements from the group and overwrite
!the group with those elements
do i = 1, random_num
call random_number(rand)
j = i + floor((group_ele_num+1-i)*rand)
temp = element_index(j)
element_index(j) = element_index(i)
element_index(i) = temp
end do
group_ele_num = random_num
end if
end select
!Check the type to see if we need to find the atoms within the group
select case(trim(adjustl(type)))
@ -438,6 +463,19 @@ module opt_group
atom_index(group_atom_num) = i
end if
end do
if(random_num > 0) then
!If we have the random option enabled then we select random_num number of atom from the group and overwrite
!the group with those atom
do i = 1, random_num
call random_number(rand)
j = i + floor((group_atom_num+1-i)*rand)
temp = atom_index(j)
atom_index(j) = atom_index(i)
atom_index(i) = temp
end do
group_atom_num = random_num
end if
end select
j = 0