[sharp-discuss] Error message

[Clemens Vonrhein]

Dear William,

On Thu, Jan 19, 2012 at 12:22:25PM -0600, William Snee wrote:
> Hi,
> 
>    When running AutoSHARP, using RANTAN to find sites for a SAD

Please DON'T use RANTAN for finding the sites: it is there only as a
desperate fall-back option if for some (unthinkable) reason you are
not able to run SHELXC/D programs. SHELXD is MUCH better at finding
sites than RANTAN ...

Please ensure that autoSHARP knows about the location of your 'shelxc'
and 'shelxd' binaries:

  % cd /where/ever/sharp

  % . ./setup.sh                  # sh/bash/ksh/zsh
    - or -
  % source ./setup.csh            # tcsh/csh

  % adm/bin/shelx-setup

or have a look at the file(s)

  /where/ever/sharp/machines/*/shelx.setup

> dataset, I get the following error message at the "weeding" stage:
> 
> ERROR: [MAPVAL] unable to map point into map :
>   0.6388889      5.6818184E-02  0.4285714
> 
> How can I correct this error?

Are you running the latest version of SHARP/autoSHARP? What does your
'SHARP Control Panel' or the LISTautoSAHRP.html say regarding
versions?

If you really, really can't run SHELX programs: I woudl recommend
finding your sites with whatever other program/tool you have available
(hyss, SOLVE, anomalous Fourier, difference Fourier, MR, ...) and use
the option in autoSHARP to input known sites as a starting point
(via so-called *.hatom files).

If this also don't work for you, please let us know (and we might have
to look a bit closer again at the RANTAN path and your problem ... as
a last and desperate option).

Cheers

Clemens

-- 

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* Clemens Vonrhein, Ph.D.     vonrhein AT GlobalPhasing DOT com
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