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Bug #1709

gmx_rmsdist.c: calc_rms argument order error

Added by Alan Manning over 2 years ago. Updated over 2 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Category:
analysis tools
Target version:
Affected version - extra info:
Current version in repository seems to have same issue
Affected version:
Difficulty:
uncategorized
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Description

Symptons

With gmx rmsdist:
  • -scl behaves like -mean should
  • -mean behaves like -rms should
  • -rms behaves like -scl should

I haven't tested all these cases, but I have manually calculated the atom-atom distances in a one-frame two-water pdb file. Only gmx rmsdist -f em.trr -em.gro -nosumh -nopbc -nlevels 1000 -scl produces a matrix that closely this, but I think the -mean option should.

Cause?

In /gmxana/gmx_rmsdist.c, the function calc_rms is define as

static void calc_rms(int nind, int nframes,
                     real **dtot, real **dtot2,
                     real **rmsmat,  real *rmsmax,
                     real **rmscmat, real *rmscmax,
                     real **meanmat, real *meanmax)

However, it is called as

calc_rms(isize, teller, dtot, dtot2, mean, &meanmax, rms, &rmsmax, rmsc, &rmscmax)

The arguments are out of order, I believe it should be

calc_rms(isize, teller, dtot, dtot2, rms, &rmsmax, rmsc, &rmscmax, mean, &meanmax)

Associated revisions

Revision d8930b37 (diff)
Added by Erik Lindahl over 2 years ago

Fix argument order error for g_rmsdist

Incorrect argument order to calc_rms() caused
command options to be permuted.

Fixes #1709.

Change-Id: I82042dac463c8bb305ab3d3bc2a122b5409c55ef

History

#1 Updated by Gerrit Code Review Bot over 2 years ago

Gerrit received a related patchset '1' for Issue #1709.
Uploader: Erik Lindahl ()
Change-Id: I82042dac463c8bb305ab3d3bc2a122b5409c55ef
Gerrit URL: https://gerrit.gromacs.org/4725

#2 Updated by Erik Lindahl over 2 years ago

  • Status changed from New to Fix uploaded

#3 Updated by Mark Abraham over 2 years ago

  • Category set to analysis tools
  • Status changed from Fix uploaded to Closed
  • Assignee set to Erik Lindahl
  • Target version set to 5.0.6

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