NCS Strict bug

Axel T. Brunger brunger at LAPLACE.CSB.YALE.EDU
Sun Nov 10 16:49:30 EST 1996


This is a precision problem when entering the matrix.  Enter the
rotation
operator in terms of spherical polar or Euler angles.
  Axel Brunger

Xiaozhou Liu wrote:
> 
> Dear Xplorers,
> 
> When I use NCS STRICT(XPLOR3.1) in my refinement, I meet with a problem as
> following.
> -----------------------
> X-PLOR> ncs strict
>  NCS-strict>   xncsrel
>  SKEW TRANSFORMATION HAS NOT BEEN GIVEN, ASSUMING IDENTITY
>  XNCS>     matrix=(-0.999547   -0.030109    0.000073)
>  MATRix-second-row=            (-0.030109    0.999535   -0.004774)
>  MATRix-third-row=            ( 0.000071   -0.004774   -0.999989)
>  XNCS>
>  XNCS>     translation=(55.7093    1.1269  120.6352)
>  XNCS>   end
>  NCS-strict>
>  NCS-strict>   ?
> 
>  THERE ARE  2 NCS RELATIONS DEFINED, INCLUDING IDENTITY
>  The first  2 will be used for structure factor calculations;
>      all will be used for non-bonded interactions.
>  The operators give the NCS related atoms in the
>  same frame as the input coordinates:
> 
>  RELATION NO.  1:
> 
>  Rotation matrix =
>     1.000000    0.000000    0.000000
>     0.000000    1.000000    0.000000
>     0.000000    0.000000    1.000000
>  Corresp. Eulerian angles (theta1,theta2,theta3)     0.0000    0.0000    0.0000
>  Corresp. spherical polar angles (psi,phi,kappa)     0.0000    0.0000    0.0000
>  Corresp. rotation angle     0.0000 about axis       0.0000    1.0000    0.0000
>  Corresp. quaternions     1.0000    0.0000    0.0000    0.0000
> 
>  Translation vector = (    0.0000    0.0000    0.0000)
> 
>  RELATION NO.  2:
> 
>  Rotation matrix =
>    -0.999547   -0.030109    0.000073
>    -0.030109    0.999535   -0.004774
>     0.000071   -0.004774   -0.999989
>  %ROTMAT-ERR: inconsistent T1,T2,T3=  0.0000E+00   179.7       180.0
> 
>  ROT =
>    -0.999547   -0.030109    0.000073
>    -0.030109    0.999535   -0.004774
>     0.000071   -0.004774   -0.999989
> 
>  ROT2 =
>    -1.000000    0.000000    0.000000
>     0.000000    0.999989   -0.004690
>     0.000000   -0.004690   -0.999989
>  %MATROT-ERR: Error in internal consistency check
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>  BOMLEV=    0 reached.  Programexecution will be terminated.
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>  Subroutine DIE called . Terminating
> --------------------------------------------------------------------------
> Does anyone has seen the same problem? I want to know if it can be solved
> and how to solve. Or do I have to get a new version of XPLOR? Any help of
> yours will be greatly appreciated.
> 
> Xiaozhou.
> 
> +--------------------------------------+
> |  Xiaozhou Liu                        |
> |  Dept. of Physiology and Biophysics  |
> |  College of Life Science             |
> |  Peking University                   |
> |  Beijing, 100871                     |
> |  P.R.China                           |
> |  Email:liuxz at iris.lsc.pku.edu.cn     |
> +--------------------------------------+

-- 
=======================================================================
| Axel T. Brunger          Dept. Molecular Biophysics and Biochemistry|
| Professor/Investigator   Bass Center, 266 Whitney Avenue            |
| Office: 203-432-6143     Howard Hughes Medical Institute/Yale Univ. |
| FAX:    203-432-6946     New Haven, CT 06520, USA.                  |
| http://xplor.csb.yale.edu/~brunger                                  |
| mailto://brunger@laplace.csb.yale.edu                               |
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