Becksteinlab / GromacsWrapper

GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).

Home Page:https://gromacswrapper.readthedocs.org

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MDPReader not stripping whitespace (as advertised)

richardjgowers opened this issue · comments

According to the docs:

   Currently, comments after a parameter on the same line are
    discarded. Leading and trailing spaces are always stripped

But if a line:

nstxout                  = 0 ; write coords every # step

is read, you get 0 as the value (trailing whitespace). I think this is because the regex just chomps anything that isn't a semicolon (comment character). (But sometimes it wants to chomp whitespace to get multiple values?)