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@ -28,6 +28,7 @@ module opt_group
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group_atom_num = 0
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remesh_size=0
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random_num=0
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group_type=0
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displace=.false.
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delete=.false.
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max_remesh=.false.
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@ -61,6 +62,11 @@ module opt_group
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call remesh_group
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end if
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if(group_type > 0) then
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call get_group
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call change_group_type
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end if
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end subroutine group
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subroutine parse_group(arg_pos)
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@ -371,6 +377,11 @@ module opt_group
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read(textholder, *) random_num
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case('flip')
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flip=.true.
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case('type')
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arg_pos = arg_pos + 1
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call get_command_argument(arg_pos, textholder, arglen)
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if (arglen==0) stop "Missing atom type for group"
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call add_atom_type(textholder, group_type)
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case default
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!If it isn't an available option to opt_disl then we just exit
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exit
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@ -851,11 +862,29 @@ module opt_group
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end subroutine delete_group
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subroutine change_group
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subroutine change_group_type
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!This subroutine changes all atoms and nodes at atoms within a group to a specific type
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integer :: i, j, ltype,ibasis, inod, basis_type(10)
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print *, "Changing ", group_atom_num, " atoms and ", group_ele_num, " elements to atom type ", group_type
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!Change all atom group types
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do i = 1, group_atom_num
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j = atom_index(i)
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type_atom(j) = group_type
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end do
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!Map to a new lattice type for all element
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do i =1, group_ele_num
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j = element_index(i)
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ltype = lat_ele(j)
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do ibasis = 1, basisnum(ltype)
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basis_type(ibasis) = group_type
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end do
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call lattice_map(basisnum(ltype), basis_type, ng_node(ltype), lapa(ltype), lat_ele(j))
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end do
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print *, "Changing ", group_atom_num " atoms and ", group_ele_num, " elements to atom type ", group_type
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end subroutine change_group
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end subroutine change_group_type
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function in_group(r)
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!This subroutine determines if a point is within the group boundaries
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