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Current working changes to control-box code

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This commit is contained in:
Alex Selimov 2020-10-19 15:14:12 -04:00
parent 5949f04103
commit 95e2ad0b4d
6 changed files with 50 additions and 97 deletions
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65
src/io.f90
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@ -583,49 +583,41 @@ module io
temp_infile = filename
end if
!Infinite loop which only exists if user provides valid filetype
do while(.true.)
!Check to see if file exists, if it does then ask user if they would like to overwrite the file
inquire(file=trim(temp_infile), exist=file_exists)
if (.not.file_exists) then
print *, "The file ", trim(adjustl(filename)), " does not exist. Please input an existing file to read."
stop 3
end if
!Check to see if file exists, if it does then ask user if they would like to overwrite the file
inquire(file=trim(temp_infile), exist=file_exists)
if (.not.file_exists) then
print *, "The file ", trim(adjustl(filename)), " does not exist. Please input a filename that exists"
read(*,*) temp_infile
cycle
select case(temp_infile(scan(temp_infile,'.',.true.)+1:))
case('restart', 'mb', 'cac')
infilenum=infilenum+1
infiles(infilenum) = temp_infile
case('out')
if(atom_types == 0) then
print *, "Please run -set_types command prior to running code requiring reading in pycac_*.out files"
stop 3
end if
select case(temp_infile(scan(temp_infile,'.',.true.)+1:))
case('restart', 'mb', 'cac')
infilenum=infilenum+1
infiles(infilenum) = temp_infile
exit
case('out')
if(atom_types == 0) then
print *, "Please run -set_types command prior to running code requiring reading in pycac_*.out files"
stop 3
end if
select case(trim(adjustl(mode)))
case('--convert','--metric')
infilenum = infilenum+1
infiles(infilenum) = temp_infile
exit
case default
print *, "Files of type .out cannot be used with mode ", trim(adjustl(mode))
stop 3
end select
case default
print *, "File type: ", trim(temp_infile(scan(temp_infile,'.',.true.):)), "not currently accepted. ", &
"please input a filename with extension from following list: mb, restart, cac, or out."
read(*,*) temp_infile
select case(trim(adjustl(mode)))
case('--convert','--metric')
infilenum = infilenum+1
infiles(infilenum) = temp_infile
case default
print *, "Files of type .out cannot be used with mode ", trim(adjustl(mode))
stop 3
end select
end do
case default
print *, "File type: ", trim(temp_infile(scan(temp_infile,'.',.true.):)), "not currently accepted. ", &
"please input a filename with extension from following list: mb, restart, cac, or out."
stop 3
end select
end subroutine get_in_file
subroutine read_in(i, displace, temp_box_bd)
!This subroutine loops over alll of the outfile types defined and calls the correct writing subroutine
!This subroutine reads in file i
integer, intent(in) :: i
real(kind=dp), dimension(3), intent(in) :: displace
@ -1067,6 +1059,7 @@ module io
end do
call add_element(tag, fcc, esize+1, lat_type, sub_box_num, re)
call add_element_data(ele_num, ee, fe, ve)
node_num = node_num + 8
end do
end if
call set_max_esize