Reflection files

A CNS formatted reflection file is plain ASCII and can be viewed with any text viewer/editor. The file contains a header which describes the data items in the file, followed by the data items themselves. Example header from a CNS reflection file with cross validation information:

 NREFlection=     25615
 ANOMalous=FALSe { equiv. to HERMitian=TRUE}
 DECLare NAME=FOBS                   DOMAin=RECIprocal   TYPE=REAL END
 DECLare NAME=SIGMA                  DOMAin=RECIprocal   TYPE=REAL END
 DECLare NAME=TEST                   DOMAin=RECIprocal   TYPE=INTE END
 INDE     0    0    3 FOBS=  1047.380 SIGMA=    18.630 TEST=         0
 INDE     0    0    6 FOBS=   197.360 SIGMA=     2.980 TEST=         0
 INDE     0    0    7 FOBS=   451.840 SIGMA=     4.920 TEST=         0
 INDE     0    0    8 FOBS=   410.340 SIGMA=     4.270 TEST=         1
 INDE     0    0    9 FOBS=   666.420 SIGMA=     8.190 TEST=         0

The header for a file with experimental phase information should look like this:

 NREFlection=           1400
 ANOMalous=TRUE { equiv. to HERMitian=FALSe}
 DECLare NAME=FOBS        DOMAin=RECIprocal   TYPE=COMP END
 DECLare NAME=SIGMA       DOMAin=RECIprocal   TYPE=REAL END
 DECLare NAME=PA          DOMAin=RECIprocal   TYPE=REAL END
 DECLare NAME=PB          DOMAin=RECIprocal   TYPE=REAL END
 DECLare NAME=PC          DOMAin=RECIprocal   TYPE=REAL END
 DECLare NAME=PD          DOMAin=RECIprocal   TYPE=REAL END
 GROUp TYPE=HL
   OBJEct=PA
   OBJEct=PB
   OBJEct=PC
   OBJEct=PD
 END
 INDE     0    4    2 FOBS=     677.8       0.0 SIGMA=     19.40
                      PA=    -0.486 PB=     0.000 PC=     0.000 PD=     0.000

The grouping for the HL coefficients is essential in order that remapping of reflections to a different asymmetric unit is performed correctly.