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icosahedral virus NCS.def file error

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  • kuzechka79
    Dear All, Need help with finding an error in my ncs.def file. This file has been generated by me for an icosahedral virus. It has 1 group and 60 equivalence
    Message 1 of 1 , Sep 6, 2005
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      Dear All,
      Need help with finding an error in my ncs.def file. This file has
      been generated by me for an icosahedral virus. It has 1 group and 60
      equivalence sets. Due to the large size, I will post only a section
      of the ncs file and the error, that I get while trying to run the
      simulated annealing routine.

      ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      Simulated Annealing Refinement Error
      ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

      ASSFIL: file ncs_virus.def opened.
      %NEXTF-ERR: EOF or ERROR encountered on input: (repeated many times!)
      ^^^^^
      %PARSER error encountered: Encountered too many parsing errors.
      (CNS is in mode: SET ABORT=NORMal END)
      *****************************************************
      ABORT mode will terminate program execution.
      *****************************************************


      ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      INPUT ncs_virus.def
      ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

      {============================ NCS type ===========
      ====================}

      {* NCS type *}
      {+ choice: "strict" "restrain" +}
      {===>} ncs_type="strict";

      {===================== strict NCS (Skew matrix) ==
      ====================}

      {* Skew matrix *}

      {* use the skew matrix *}
      {+ choice: true false +}
      {===>} skew_use=false;

      {* real-space skew matrix *}
      {===>} skew_matrix=( 1 0 0 )
      ( 0 1 0 )
      ( 0 0 1 );

      {* real-space skew vector *}
      {===>} skew_vector=(0 0 0);

      {=============== strict NCS (X-ray and nonbonded terms)
      ==============}

      {* these operators are used to generate the complete asymmetric unit
      for
      structure factor and nonbonded energy calculations *}

      {* NCS operator 1 - the identity operator *}

      {* use this operator *}
      {+ choice: true false +}
      {===>} ncs_op_1=true;

      {* real-space rotation matrix *}
      {===>} ncs_matrix_1=( 1 0 0 )
      ( 0 1 0 )
      ( 0 0 1 );

      {* real-space translation vector *}
      {===>} ncs_vector_1=(0 0 0);

      {* NCS operator 2 *}

      {* use this operator *}
      {+ choice: true false +}
      {===>} ncs_op_2=true;

      {* real-space rotation matrix *}
      {===>} ncs_matrix_2=( 0.50042 -0.80889 0.30868 )
      ( 0.80885 0.30964 -0.49989 )
      ( 0.30878 0.49983 0.80921 );

      {* real-space translation vector *}
      {===>} ncs_vector_2=( 0.00878 -0.00123 -0.00107 );

      {* NCS operator 3 *}

      {* use this operator *}
      {+ choice: true false +}
      {===>} ncs_op_3=true;

      {* real-space rotation matrix *}
      {===>} ncs_matrix_3=( -.30838 -.50093 .80869 )
      ( .50090 -.80822 -.30963 )
      ( .80870 .30959 .50016 );

      {* real-space translation vector *}
      {===>} ncs_vector_3=( -.00106 .00447 .00323 );

      {* NCS operator 4 *}

      {* use this operator *}
      {+ choice: true false +}
      {===>} ncs_op_4=true;

      {* real-space rotation matrix *}
      {===>} ncs_matrix_4=( -.30974 .49866 .80957 )
      ( -.49860 -.81017 .30826 )
      ( .80960 -.30817 .49958 );

      {* real-space translation vector *}
      {===>} ncs_vector_4=( -.00633 -.00686 .00750 );

      {* NCS operator 5 *}

      {* use this operator *}
      {+ choice: true false +}
      {===>} ncs_op_5=true;

      {* real-space rotation matrix *}
      {===>} ncs_matrix_5=( .49829 .80968 .31005 )
      ( -.80970 .30672 .50030 )
      ( .30999 -.50034 .80843 );

      {* real-space translation vector *}
      {===>} ncs_vector_5=( .00418 .00630 -.00804 );

      {* NCS operator 6 *}

      {* use this operator *}
      {+ choice: true false +}
      {===>} ncs_op_6=true;

      {* real-space rotation matrix *}
      {===>} ncs_matrix_6=( .30905 -.50059 .80864 )
      ( -.49907 -.80915 -.31016 )
      ( .80958 -.30771 -.49990 );

      {* real-space translation vector *}
      {===>} ncs_vector_6=( -.02045 -.01239 -.01238 );

      ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      (I have complete files of course with all 60 matrices,
      if you would be willing to take a look,
      I will be happy to send them...)
      ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

      Many thanks,
      Yulia
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