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Added group shape all to seleect all of a specific type

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This commit is contained in:
Alex Selimov 2020-10-03 23:42:33 -04:00
parent 9ed8dca69c
commit 1e1c08e546
1 changed files with 18 additions and 3 deletions
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21
src/opt_group.f90
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@ -8,7 +8,7 @@ module opt_group
use box use box
implicit none implicit none
integer :: group_ele_num, group_atom_num, remesh_size,normal, dim1, dim2, random_num, group_type integer :: group_ele_num, group_atom_num, remesh_size,normal, dim1, dim2, random_num, group_type, notsize
character(len=15) :: type, shape !Type indicates what element type is selected and shape is the group shape 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), radius, bwidth real(kind=dp) :: block_bd(6), centroid(3), vertices(3,3),disp_vec(3), radius, bwidth
logical :: displace, delete, max_remesh, refine, group_nodes, flip logical :: displace, delete, max_remesh, refine, group_nodes, flip
@ -29,6 +29,7 @@ module opt_group
remesh_size=0 remesh_size=0
random_num=0 random_num=0
group_type=0 group_type=0
notsize=0
displace=.false. displace=.false.
delete=.false. delete=.false.
max_remesh=.false. max_remesh=.false.
@ -334,6 +335,10 @@ module opt_group
if (arglen==0) STOP "Missing sphere radius in group command" if (arglen==0) STOP "Missing sphere radius in group command"
read(textholder, *) radius read(textholder, *) radius
case('all')
!Do nothing if the shape is all
continue
case default case default
print *, "Group shape ", trim(adjustl(shape)), " is not currently accepted. Please check documentation ", & print *, "Group shape ", trim(adjustl(shape)), " is not currently accepted. Please check documentation ", &
"for accepted group shapes." "for accepted group shapes."
@ -382,6 +387,12 @@ module opt_group
call get_command_argument(arg_pos, textholder, arglen) call get_command_argument(arg_pos, textholder, arglen)
if (arglen==0) stop "Missing atom type for group" if (arglen==0) stop "Missing atom type for group"
call add_atom_type(textholder, group_type) call add_atom_type(textholder, group_type)
case('notsize')
arg_pos = arg_pos + 1
call get_command_argument(arg_pos, textholder, arglen)
if(arglen ==0) stop "Missing notsize size"
read(textholder, *) notsize
print *, "Ignoring elements with size ", notsize
case default case default
!If it isn't an available option to opt_disl then we just exit !If it isn't an available option to opt_disl then we just exit
exit exit
@ -409,6 +420,8 @@ module opt_group
return return
case('sphere') case('sphere')
print *, "Group has sphere shape with centroid ", centroid(:), " and radius ", radius print *, "Group has sphere shape with centroid ", centroid(:), " and radius ", radius
case('all')
print *, "Group has all of type ", type
end select end select
!Reset group if needed !Reset group if needed
@ -429,7 +442,7 @@ module opt_group
end do end do
end do end do
if (in_group(r_center).neqv.flip) then if ((in_group(r_center).neqv.flip).and.(size_ele(i)/= notsize)) then
group_ele_num = group_ele_num + 1 group_ele_num = group_ele_num + 1
if(group_ele_num > size(element_index)) then if(group_ele_num > size(element_index)) then
allocate(resize_array(size(element_index) + 1024)) allocate(resize_array(size(element_index) + 1024))
@ -447,7 +460,7 @@ module opt_group
r_center(:) = 0.0_dp r_center(:) = 0.0_dp
do inod = 1, ng_node(lat_ele(i)) do inod = 1, ng_node(lat_ele(i))
do ibasis = 1, basisnum(lat_ele(i)) do ibasis = 1, basisnum(lat_ele(i))
if (in_group(r_node(:,ibasis,inod,i)).neqv.flip) then if ((in_group(r_node(:,ibasis,inod,i)).neqv.flip).and.(size_ele(i)/=notsize)) then
group_ele_num = group_ele_num + 1 group_ele_num = group_ele_num + 1
if(group_ele_num > size(element_index)) then if(group_ele_num > size(element_index)) then
allocate(resize_array(size(element_index) + 1024)) allocate(resize_array(size(element_index) + 1024))
@ -919,6 +932,8 @@ module opt_group
else else
in_group = .false. in_group = .false.
end if end if
case('all')
in_group = .true.
end select end select
end function in_group end function in_group
end module opt_group end module opt_group