NCS Strict bug

Xiaozhou Liu liuxz at IRIS.LSC.PKU.EDU.CN
Sat Nov 9 23:17:12 EST 1996


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     |
+--------------------------------------+








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