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Bug #1020

g_enemat options

Added by Justin Lemkul over 6 years ago. Updated over 6 years ago.

Status:
Closed
Priority:
Normal
Category:
analysis tools
Target version:
Affected version - extra info:
4.5.5
Affected version:
Difficulty:
uncategorized
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Description

There are two command line options for g_enemat that are overlapping:

    { "-lj", FALSE, etBOOL, {&bLJSR},"extract Lennard-Jones SR energies"},
    { "-lj", FALSE, etBOOL, {&bLJLR},"extract Lennard-Jones LR energies"},

It would also be preferable to standardize the naming of energy terms to more clearly specify SR vs LR. For instance, Buckingham terms are -bhamsr and -bhamlr, which I think is very clear, but then (aside from the above-mentioned identical names for LJ terms), -coul vs. -coulr for Coul-SR vs Coul-LR is not very clear.

Associated revisions

Revision 7ec19728 (diff)
Added by David van der Spoel over 6 years ago

Fixes #1020 options in g_enemat

Disentangled the options for selecting energy terms.

Change-Id: I8b2979a32e75a9e6a0eb641c0965089db5318f69

History

#1 Updated by Roland Schulz over 6 years ago

What names do you suggest? And should this only be fixed for 4.6 or also for 4.5.6? It might be not such a good idea to change the options name for 4.5.x. So the coul. part I wouldn't change there but the lj might be good to change in also for 4.5.6. Should we use ljlr and ljsr? And for 4.6 coullr and coulsr? But coullr is difficult to read.

#2 Updated by Justin Lemkul over 6 years ago

I'd say we could target 4.6 rather than 4.5.6. I suspect it's a fairly minor problem, since no one has ever complained on the mailing list (to my knowledge). I happened across it while looking into something else. In any case, I'm a fan of clarity and the mash-up of letters doesn't strike me as particularly attractive, but I'd say perhaps the best options would make use of underscores, i.e. -lj_sr, -lj_lr, -coul_sr, and -coul_lr.

#3 Updated by Erik Lindahl over 6 years ago

  • Status changed from New to Closed

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