CrossTerm Struct Reference

Stores the two four-atom tuples in one PSF cross-term record. More...

#include <CharmmPSF.h>

Public Attributes
int	iatom1
	Stores the first tuple in iatom1, jatom1, katom1, latom1 order.
int	iatom2
	Stores the second tuple in iatom2, jatom2, katom2, latom2 order.

Detailed Description

Stores the two four-atom tuples in one PSF cross-term record.

Each tuple identifies one of the coupled dihedrals in a CHARMM CMAP cross-term. The current CharmmPSF parser validates every atom number against the atom count.

Warning

The current implementation retains these eight values in the PSF file's one-based convention. This differs from Bond, Angle, and Dihedral and is tracked as an implementation defect rather than a stable indexing guarantee.

Note

Direct aggregate construction and mutation perform no validation.