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125 lines
4.5 KiB
125 lines
4.5 KiB
program main
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!**************************** CACmb ********************
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!* CAC model building toolkit *
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!* ____________ *
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!* / / *
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!* / / *
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!* /___________/ *
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!* _|_ _|_ _|____________ *
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!* / / *
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!* / / *
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!* /___________/ *
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!* *
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!********************************************************
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use parameters
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use elements
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use io
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use caller
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integer :: i, end_mode_arg, arg_num, arg_pos
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character(len=100) :: argument
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!Print introduction text
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print *, '*********************** CACmb *********************'
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print *, '* CAC model building toolkit *'
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print *, '* _______ *'
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print *, '* / / *'
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print *, '* / / *'
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print *, '* /______ / *'
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print *, '* _|_ _|_ _|_______ *'
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print *, '* / / *'
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print *, '* / / *'
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print *, '* /______ / *'
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print *, '* *'
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print *, '****************************************************'
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!Call initialization functions
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call lattice_init
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call box_init
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call random_seed
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force_overwrite=.false.
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wrap_flag = .false.
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end_mode_arg = 0
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! Command line parsing
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arg_num = command_argument_count()
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!First check to see if certain commands are passed, these commands must be known before code
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!is executed.
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do i = 1, arg_num
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call get_command_argument(i,argument)
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select case(trim(adjustl(argument)))
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!This lets us know if we are overwriting all files
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case('-ow')
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force_overwrite = .true.
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print *, "Overwrite flag passed, output files will be overwritten"
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!This lets us know if we need to wrap atomic positions back into the cell
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case('-wrap')
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wrap_flag=.true.
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case('-set_cac')
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call set_cac(i)
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case('-set_types')
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call set_types(i)
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end select
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end do
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!Determine if a mode is being used and what it is. The first argument has to be the mode
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!if a mode is being used
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call get_command_argument(1, argument)
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argument = trim(adjustl(argument))
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if (argument(1:2) == '--') then
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mode = argument
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call call_mode(end_mode_arg)
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end if
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!Check to make sure a mode was called
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if (end_mode_arg==0) then
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stop "Nothing to do, please run cacmb using an available mode"
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end if
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!Now we loop through all of the arguments and check for passed options or for a filename to be written out
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arg_pos = end_mode_arg
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do while(.true.)
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!Exit the loop if we are done reading
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if(arg_pos > arg_num) exit
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call get_command_argument(arg_pos, argument)
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!Check to see if a filename was passed
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if(scan(argument,'.',.true.) > 0) then
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call get_out_file(argument)
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arg_pos = arg_pos + 1
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!Check to see if an option has been passed
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else if(argument(1:1) == '-') then
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call call_option(argument, arg_pos)
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!Otherwise print that the argument is not accepted and move on
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else
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print *, trim(adjustl(argument)), " is not an accepted command."
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stop 3
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end if
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end do
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!If wrap flag was passed then call the wrap atoms command
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if(wrap_flag) call wrap_atoms
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!If we called the boundary command then we adjust the box bounds
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if(bound_called) call def_new_box
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!Check to make sure a file was passed to be written out and then write out
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! Before building do a check on the file
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if ((trim(adjustl(mode)) /= "--metric").and.(trim(adjustl(mode)) /= "--calc"))then
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if ((outfilenum == 0)) then
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argument = 'none'
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call get_out_file(argument)
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end if
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call write_out
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end if
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end program main
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