pub fn restmol(
itype: usize,
ilubar: usize,
x: &mut [F],
sys: &mut PackContext,
precision: F,
gencan_maxit: usize,
solve: bool,
workspace: &mut GencanWorkspace,
)Expand description
Run a single-molecule GENCAN solve (restmol).
Port of restmol.f90.
ilubar is the offset in x for the COM of this molecule.
Euler angles are at x[ilubar + ntotmol*3 ..].
solve = false: evaluate constraint function only (no optimization).solve = true: run GENCAN to minimize constraint violations.
On return, sys.frest holds the constraint violation for this molecule.