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SwapState

molpack::initial

Struct SwapState 

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pub struct SwapState { /* private fields */ }
Expand description

Saved state for swaptype operations (mirrors swaptypemod.f90).

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impl SwapState

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pub fn init(x: &[F], sys: &PackContext) -> Self

action=0: save full x.

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pub fn set_type(&self, itype: usize, sys: &mut PackContext) -> Vec<F> ⓘ

action=1: set up reduced x for itype only.

Returns the compact x vector (length = nmols[itype] * 6). Also updates sys.ntotmol and sys.comptype.

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pub fn save_type(&mut self, itype: usize, xtype: &[F], sys: &PackContext)

action=2: save per-type results back into xfull.

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pub fn restore(&self, x: &mut [F], sys: &mut PackContext)

action=3: restore full x and ntotmol.

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