[sharp-discuss] freerflag

[Clemens Vonrhein]

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Dear Tea,

it seems that something is wrong with your CCP4 binaries (at least
that is my first guess). The parser of CCP4 programs should realise
that lines starting with "!" are comments. But it looks as if it is
coming back to the same line and now tries to interpret this as a
command line. Weird!


You could try running your freerflag binary by hand (on any MTZ file
you have lying around):

  freerflag hklin any.mtz hklout test.mtz <<end_ip
!FREE 0.05
FREE 0.10
END
end_ip

  - and -

  freerflag hklin any.mtz hklout test.mtz <<end_ip
FREE 0.10
END
end_ip

 =3D=3D> which one works and which doesn't?


The script giving you this error is running happily for the last few
years without any mayor changes. So I guess it is something with your
CCP4 binaries: what version of CCP4 are you running (4.2.2 is the
latest) and how did you create the binaries? Did you use the
distributed binaries from CCP4 or did you compile yourself? Have you
tried

  http://www.globalphasing.com/people/vonrhein/ccp4/

to ease compilation and installation?

Remember, if you want to configure SHARP/autoSHARP for a new version
of CCP4 you need to re-run

  % cd $BDG_home
  % source ./setup.csh
  % adm/bin/ccp4-setup

on each machine you need to re-configure.

Hope that helps - let us know if you figure out what's going wrong.

Cheers

Clemens


On Fri, Jun 13, 2003 at 10:21:48AM +0200, Tea Pavkov wrote:
> Hi all,
>=20
> I am trying to run autoSHARP (SAD and MAD). But at the beginig I get an e=
rror message:=20
>=20
> -------------------------------------------------------------------------=
--------------
>   FREERFLAG:  Unrecognised keyword
>=20
>=20
> 1###############################################################
>  ###############################################################
>  ###############################################################
>  ### CCP4 4.2: FREERFLAG          version 4.2       : 04/11/02##
>  ###############################################################
>  User:   Run date:  6/ 2/03  Run time:14:34:13
>=20
>=20
>  Please reference: Collaborative Computational Project, Number 4. 1994.
>  "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50,=
 760-763.
>=20
>  as well as any specific reference in the program write-up.
>=20
>=20
>  Comment line--- !FREE 0.05
>  Data line--- !FREE 0.05
>  FREERFLAG:  Unrecognised keyword
>  Times: User:       0.0s System:    0.0s Elapsed:    0:00
> -------------------------------------------------------------------------=
--------------
>=20
> What shoul I do? Is my CCP4 wrong configured?
>=20
> Thank you in advance for any advice
>=20
> Tea
>=20
> -------------------------------------------------------------------------=
--------------
> Mag. Pavkov Tea
> K.F. Uni Graz
> Structural Biology
> Heinrichstrasse 28
> 8010 Graz, Austria
> Tel: +43 316 380 5414
--=20

***************************************************************
* Clemens Vonrhein, Ph.D.     vonrhein AT GlobalPhasing DOT com
*
*  Global Phasing Ltd.
*  Sheraton House, Castle Park     Tel: +44-(0)1223-353033
*  Cambridge CB3 0AX, UK           Fax: +44-(0)1223-366889
*--------------------------------------------------------------
* BUSTER Development Group      (http://www.globalphasing.com)
***************************************************************

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