strict ncs operator

Xiaozhou Liu liuxz at IRIS.LSC.PKU.EDU.CN
Fri Nov 8 03:51:10 EST 1996


Dear colleges,

I used NCS strict statement in my structure refinement. But my NCS operator
is not accepted by XPLOR3.1. Here is the error information:
-----------------------------------------------
 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.  Program execution will be terminated.
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 Subroutine DIE called . Terminating
----------------------------------------------------------------------

If anyone can fix the bug please help me. Thank you very much.

Xiaozhou
.



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