Re: colvars orientation problem appears in 2.8 only?

From: Jérôme Hénin (jhenin_at_ifr88.cnrs-mrs.fr)
Date: Fri Apr 29 2011 - 06:16:55 CDT

Hi JC,

Sorry about that. The bug was introduced shortly before 2.8b1 and
fixed just afterwards: the fix went into CVS on March 27.

Best,
Jerome

On 29 April 2011 01:41, JC Gumbart <gumbart_at_ks.uiuc.edu> wrote:
>  I just ran into an issue, something that worked in 2.7 but no longer works in 2.8.  Specifically, using a harmonic to restrain an orientation.  The error is this:
>
>
> colvars: ----------------------------------------------------------------------
> colvars: Collective variables initialized, 9 in total.
> colvars: ----------------------------------------------------------------------
> colvars:   Initializing a new "harmonic" instance.
> colvars:   # name = "harmonic1" [default]
> colvars:   # colvars = { Omega }
> colvars:   # forceConstant = 500
> colvars:   # centers = { ( 1 , 0 , 0 , 0 ) }
> colvars:   Trying to use a colvar value with type "4-dimensional unit vector" as one of type "scalar number".
> colvars:   If this error message is unclear, try recompiling with -DCOLVARS_DEBUG.
> FATAL ERROR: Error in the collective variables module: exiting.
>
> ------------- Processor 0 Exiting: Called CmiAbort ------------
> Reason: FATAL ERROR: Error in the collective variables module: exiting.
>
>
> and the relevant part of my input is this:
>
> colvar {
>  name Omega
>
>  orientation {
>    atoms {
>      atomnumbers {   ...  }
>    }
>    refPositionsFile  ../reference-protein.pdb
>    refPositionsCol   B
>  }
> }
>
> harmonic {
>   colvars         Omega
>   forceConstant   500.0
>   centers         ( 1.0, 0.0, 0.0, 0.0 )
> }
>
> Any idea what's up?
>
> Thanks,
> JC
>
>

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