TODO

NpT
surface aera
solute volume
unify input and output units
add possibility for other input units than Bohr
modify input reader to use, e.g., strstr or strcmp and not literal comparison
split cube into real cube-related stuff and surface shit
debug and parallelize new optsurf version of surface code
check roundf and floor stuff again, somehow this is creepy to me
    also check current rounding mode a.s.o

use devtodo2 to create todo list
add correct density profile (i.e., including orientation relative to interface)

switch to CMake
or get autotools to be more involved (more checking and so on)
do we need to calculate the surface including overhang if we want to do the parameter tuning?

estimate surface area based on tilt angle within volume element

load_xyz
local surface interpolation