Input and Output formats

Crystallographic input

FDAT

FDAT is the default input format. If RPluto is started with the command rpluto probname, structural data will be read from the FDAT file probname.dat.

Alternatively, the full filename of an input file may be given with the -s flag.

The file format will be recognised automatically. Currently, FDAT, most cif, SHELX, PDB, MOL, MOL2 (orthogonal coordinates only retrieved) and free-format files (such as COOR files) may be read into RPluto. For FDAT, cif and free-format input, multiple structures can be read from a single file, whereas only one structure can be read from an input file in any of the other file formats.

Graphical output

Menu buttons

Post dumps a plot of the current display area to the current postscript file. Only one such file may be used in each RPluto session, and a filename may be entered or the default probname.ps selected when the first plot is requested. Plots are stored as sequential pages in the postscript file, which is not terminated correctly until RPluto is exited. As a result, the file cannot be printed or viewed in an external application whilst RPluto is still running.

Crystallographic output

Menu buttons

Coor saves the coordinates of the atoms currently displayed in the plot, in fractional or orthogonal format, to a named file. This enables all the atomic coordinates of atoms in a packing or network expansion diagram to be stored.

Typed commands

FDAT saves the current entry in FDAT format, including the coordinates and bonds for atoms in the base molecules. Whilst this FDAT file does not contain all the information which is present in an FDAT file output from QUEST, it does contain all the data necessary for reading the structure back into RPluto. This option may be useful when the original structure has been read from a format other than FDAT, e.g. from a free-format atom coordinate list.