[sharp-discuss] Problem with residual map analysis

[Thomas Krey]

Dear all,

I have used AutoSHARP a number fo times and I am now using the Version 1.8 beta / academic - for darwin-ifort.
I have a MAD dataset of a crystal in P1 - and everything is working fine till the program starts to analyse the residual map after the first SHARP run to start cycling between residual map interpretation and SHARP. Then I get:

1.1.2 Map of existing T-SITES (explanation)    (details)

 ERROR   : (see    compare_1_ano_tsites.log)

and in the log-file :
  Symmetry information for      1    [ 1] : 
  Spacegroup number       :          1
  Spacegroup name         : P 1       
  Pointgroup name         : PG1       
  asu limit on X          :   0.000  1.000
               Y          :   0.000  1.000
               Z          :   0.000  1.000
  no of allowed origins   :          0
  no of undefined axes    :          3
  undefined axes          :            X Y Z 
  no. of primitive symops :          1
  no. of           symops :          1



 --------------------------------------------------------------------------------


    1.00000   0.00000   0.00000      0.00000
    0.00000   1.00000   0.00000      0.00000 =            X           Y           Z
    0.00000   0.00000   1.00000      0.00000
 subroutine dbs2vl:
 i with xknot(i) <= x < xknot(i+1) required.
 x =   0.000000000000000E+000

Any suggestion or idea would be highly appreciated.
Thanks a lot in advance

Thomas



Dr. Thomas Krey
Institut Pasteur
Structural Virology Unit
25-28 Rue du Docteur Roux
75015 Paris
France
tkrey at pasteur.fr