--help or -h | output help text. |
-p peakfile | specifies name of crosspeak file. |
-v volfile | specifies name of volumes file. |
-o outfile | name of the output constraints file (default: standard output) |
-c vol=dist | calibration, e.g. 2.2E8=1.8 (default: automatic) |
-a | accept ambiguous assignments (default: ignore ambig. assignments). This is experimental, use with caution! |
-m margin | margin to be used in constraints, fraction of calib. dist. (default: 0.1). |
-t | convert peakfile to readable text format, instead of X-Plor distance constraints file. Text output always goes to standard output. |
The t and h tags in pseudoatom names in the assignments of peaks which involve atoms with non-stereospecific resonance assignments will be replaced by the X-Plor wild-card character + ("single digit"), and proton pairs which have become equivalent by this operation will be merged into a single constraint by adding volumes.
Automatic calibration: uses all peaks with geminal proton assignments. The distance between geminal protons is assumed to be 1.78 Angstrom, and the calibration parameters are determined my a least squares fit. The automatic calibration will fail if less than 5 geminal proton peaks are found.