[gmx-developers] grompp .mdp processing
pronk at cbr.su.se
Sun Feb 22 23:16:55 CET 2009
No problem. I've hidden the multiple-assignment part behind an option
(-m), with the small added benefit that error messages about multiply
defined options are now more descriptive.
On Feb 22, 2009, at 22:29 , hessb at mpip-mainz.mpg.de wrote:
> I would never use includes and defines (I use scripts
> to produce mdp files)
> and it slightly complicates the mdp file reading,
> but it might be useful. So I'll leave this decision
> up to others.
> I don't agree with allowing multiple assignments,
> unless this is by default turned off in grompp and
> you can turn it on with a grompp option, or maybe a first
> mdp option.
> It can happen very easily that you accidentally add
> an option that was already this. The current check for
> double options has detected this for me several times.
>> Hi everybody,
>> I've made some changes to grompp (not committed yet) that:
>> - will allow the use of cpp-style #include and #define in .mdp files
>> (useful for setting up multiple similar simulations, but also for
>> - allows multiple assignments of .mdp parameters, through overrides
>> that the last assignment is the one that counts.
>> Together, I feel this makes .mdp files a bit more useful in
>> work and for tutorials/teaching (by using .mdp files with sane
>> defaults that can be included in very short .mdp files that contain
>> the settings for the topic at hand) and make scripting easier.
>> It should not break anybody's existing parameter files, but I think I
>> should give a heads up before I commit to cvs.
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