[SETTINGS]#

The SETTINGS block defines global variables used across all other command blocks.

TIMESTEPS#

Usage#

TIMESTEPS = $timestep_i [$timestep_j [$stride] ]

Default = N/A

Integer value of the timestep or timestep range to be analyzed, optionally with a stride. Use -1 to specify the last available timestep from the trajectory. When multiple trajectories are used, -1 resolves to the smallest last timestep across all trajectories to ensure compatibility. The -1 functionality is not supported for dspacestrj trajectories as the number of frames is not necessarily known in advance.

For xyz, gro, and xtc trajectories they are frame indices counting from 0 (0, 1, 2, ...). For lammpstrj trajectories they are matched literally against the value on each ITEM: TIMESTEP line, so they must use the same units and stride as the dump. For example, a dump written every 1000 steps (ITEM: TIMESTEP = 0, 1000, 2000, …) must be requested with TIMESTEPS = 0 -1 1000, not TIMESTEPS = 0 -1 1. A stride that lands between dumped steps finds no match and the run stops after the first frame with no error.

DELIM.FILE#

Usage#

DELIM.FILE = $delimiter

Default = \t

Specify the column delimiter used in edge (.edg), node (.nds), and Z-matrix (.zmt) output files. Also used when reading .edg and .nds files back in. This command accepts any single character, or the escape characters \t, \r, and \n.

DELIM.MAP#

Usage#

DELIM.MAP = $delimiter

Default = :

Single-character delimiter used to separate keys from values in the Attribute Combination syntax. Changing this allows the use of : in attribute values. This command does not accept whitespace or escape characters.