# 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
.

```