Datablocks

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Datablocks

O is not terribly smart when working out the type of a coordinate file. It simply attempts to figure it out by looking at the file extension (the last characters of the file name, after the period). The file-type to extension mapping is defined in the .sam_c6 datablock. To see what the default mapping is, write it out:

  O >  write .sam_c6 ; (15a)
.SAM_C6                   C         32 (15a)
pdb   brk   brook rd    dia   wah   wh    xyz   bud   x     o     obin
PDB   PDB   PDB   RD    RD    WAH   WAH   XYZ   BUD   XPL   O     O
HOH
  O >

The first 15 elements are the file extensions, the next 15 are the corresponding file types. Thus, a PDB type file, will be recognized if its file extension is .pdb, .brk, or .brook. An XPL file (X-PLOR PDB) is assumed if the file extension is .x. The last element in the datablock ( HOH) is the name of the solvent residues created by Water_init.