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Feature #667

check_bonds_timestep() only reports the first suspicious bond

Added by Mark Abraham over 8 years ago. Updated over 3 years ago.

Status:
Rejected
Priority:
Low
Assignee:
Category:
mdrun
Target version:
-
Difficulty:
uncategorized
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Description

check_bonds_timestep() (http://redmine.gromacs.org/projects/gromacs/repository/revisions/release-4-5-patches/entry/src/kernel/grompp.c#L190) sets w_moltype for the first moltype with a suspicious bond, but the execution flow is such that a note is printed only for the first such moltype.

I think it might be clearer to a user who's done the expected flexibility vs constraints mismatch if they got a note for all such bonds and molecule types.

I think that's a fairly simple matter of moving the output statements inside three of the for loops, and re-clearing w_moltype afterwards.

History

#1 Updated by Mark Abraham over 6 years ago

  • Assignee changed from Berk Hess to Mark Abraham
  • Target version set to 5.0

Note to self: use this as an illustration of how to use new testing machinery

#2 Updated by Erik Lindahl over 5 years ago

  • Target version changed from 5.0 to 5.x

#3 Updated by Mark Abraham over 3 years ago

  • Status changed from New to Rejected
  • Target version deleted (5.x)

I don't remember what this is about

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