Grace Data File Options


For more information on Grace see


[{invert|noinvert}] [{xydy|noxydy}] [<label set>]

invert Normally, data is written out with X-values pertaining to frames (i.e. data over all trajectories is printed in columns). This command flips that behavior so that X-values pertain to data sets.
noinvert Do not flip X-Y axes (default).
xydy Combine consecutive pairs of sets into XYDY sets.
noxydy Do not combine consecutuve pairs of sets into XYDY sets (default).
<label set> If a string dataset is specified, assume it has data point labels.

If a single string data set is specied when writing Grace format, it is assumed they are data point labels.

CPPTRAJ will read set legends from grace files, and data sets are stored as <name>:<idx> where <name>  is the given data set name (the file name if not specified) and <idx> corresponds to the set number the data was read from starting from 0.