[gmx-developers] calc_bonds() does forces wether I like it or not
hess at cbr.su.se
Tue Feb 15 22:51:52 CET 2011
It probably costs less performance with a dummy force array. I think we already have code like that in the making.
Erik Marklund <erikm at xray.bmc.uu.se> ha scritto:
>I want to calculate the potential energy of my system at various times
>throughout the trajectory to make a sort of MC-like trial moves. But
>when I call do_force() with the GMX_FORCE_BONDED flag set, but not the
>GMX_FORCE_FORCES flag, I run into a segfault because calc_bonds() always
>seem to calculate forces but gets a NULL pointer as the f argument. I
>would think that do_force() should refrain from any force calculations,
>or at least trying to store forces, when called without GMX_FORCE_FORCES
>set. I can easily circumvent this problem myself, but the behaviour is
>counterintuitive for not-so-senior developers. Should I add a bunch of
>"if (f != NULL)" to the bonded functions, commit and push to
>release-4-5-branches, or should I leave it the way it is?
>Erik Marklund, PhD student
>Dept. of Cell and Molecular Biology, Uppsala University.
>Husargatan 3, Box 596, 75124 Uppsala, Sweden
>phone: +46 18 471 4537 fax: +46 18 511 755
>erikm at xray.bmc.uu.se http://folding.bmc.uu.se/
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