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WalkOutput

molrs::builder

Struct WalkOutput 

Source 
pub struct WalkOutput {
    pub paths: Vec<Vec<F3>>,
    pub simbox: SimBox,
}
Expand description

The result of SelfAvoidingWalk::generate: one point list per chain plus the box that was used. No topology, chemistry, or IO.

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§paths: Vec<Vec<F3>>

One inner vector per chain, each holding chain_length 3D points, all inside the box (periodic axes wrapped, reflective axes reflected).

§simbox: SimBox

The cubic periodic/reflective box the paths were grown in.

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