pub struct DistanceViolation {
pub atom_i_idx: usize,
pub atom_j_idx: usize,
pub lower_bound: f64,
pub upper_bound: f64,
pub weight: f64,
}Expand description
Distance Violation contribution for Distance Geometry refinement. E = weight * (d/ub - 1)^2 if d > ub, or weight * (2*lb/(lb+d) - 1)^2 if d < lb.
Fields§
§atom_i_idx: usize§atom_j_idx: usize§lower_bound: f64§upper_bound: f64§weight: f64Trait Implementations§
Auto Trait Implementations§
impl Freeze for DistanceViolation
impl RefUnwindSafe for DistanceViolation
impl Send for DistanceViolation
impl Sync for DistanceViolation
impl Unpin for DistanceViolation
impl UnsafeUnpin for DistanceViolation
impl UnwindSafe for DistanceViolation
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