stacker.compare_routine

stacker.compare_routine#

compare_routine()[source]#

Compares pi-stacking events between two trajectories.

This routine analyzes two trajectory-derived stacking event files and identifies residue pairs with the largest change in average distances between the two systems. It processes the data, merges it, calculates discrepancies, and outputs the sorted results.

Parameters:
None

This function relies on global args for input values.

Raises:
FileNotFoundError

If one or both input files are not found.

ValueError

If the input files have incompatible formats or lack the required headers.

See also

find_row_with_header

Identifies the header row in a data file.

preprocess_df

Prepares the input dataframes for comparison.

pd.merge

Merges the two dataframes for discrepancy calculations.

Notes

  • The input files must contain tab-separated values with the header Row Column Value.

  • Residue pairings are sorted alphabetically before comparison to ensure consistent results.

Examples

Command-line usage:

$ stacker -s compare 
    -A /home66/esakkas/STACKER/SCRIPTS/slurmLogs_fingerprint/out_fingerprint_2418986 
    -B /home66/esakkas/STACKER/SCRIPTS/slurmLogs_fingerprint/out_fingerprint_2418997 
    -SA _tUAG_aCUA_+1GCU 
    -SB _tUAG_aCUA_+1CGU