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3.2 WRITE — Writes Data Structures to External Files

3.2.1 Syntax

     WRITe { { PSF        } [FILE]                 } UNIT unit-number
           { { HBONd      }                        }
           { { PARAmeter  }                        }
           { { NBONd      }                        }
           { { CONStraint }                        }
           {                                       }
           { { RTF        } [FILE]                 }
           {                [CARD]                 }
           {                                       }
           { { IC         } [CARD]                 }
           {                [FILE]                 }
           {                                       }
           { { COORdinate } [CARD      ] coor-spec }
           {                [FILE      ]           }
           {                [KONNert   ]           }
           {                [BROOkhaven]           }
           {                [BRKHvn    ]           }
           {                                       }
           { IMAGes         [CARD]                 }
     coor-spec:== { [MAIN] }  [ OFFS int ] [ HNUSe ] [ WRAP ] atom-selection
                  {  COMP  }               [NONHUSe] [NOWRAP]
                  {  DIFF  }

3.2.2 Function

The primary purpose of this command to save some of CONGEN's data structures on file in unformatted form. In addition, the coordinate and internal coordinate data structures can be written in formatted form so that they be edited independent of CONGEN using GNU Emacs or a similar text editor. The option, FILE, specifies that a file is to be written in unformatted form (binary). The option, CARD, specifies that a file is to written in formatted form. For the coordinate and internal coordinate file, CARD is the default.

A set of title lines must follow the WRITE command. This title will be written at the start of the file and serves to document the file. For your protection, one should always make good use of this title, as it may be the only documentation for the file.

The UNIT keyword specifies what Fortran unit the output should be written to. It cannot be omitted.

Additional options are available for writing coordinates in text format. The option, KONN, will write the coordinates in Konnert-Hendrickson format. The synonymous options, BROOKHAVEN and BRKHVN, will write the coordinates in Brookhaven Protein Data Bank format. The option pair, HNUSE and NOHNUSE, control whether the hydrogen on the peptide nitrogen is written with a name of `HN' or `H. The default is NOHNUSE which uses `H'. The option pair, WRAP and NOWRAP, controls whether hydrogens which have a terminating digit are written with the terminating digit first. For example, the arginine atom, HH12, is written as `2HH1' if WRAP is enabled, and written as `HH12' if NOWRAP is enabled. The default is NOWRAP.