Struct UffAngleBend

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pub struct UffAngleBend {
    pub atom_i_idx: usize,
    pub atom_j_idx: usize,
    pub atom_k_idx: usize,
    pub force_constant_ka: f64,
    pub equilibrium_theta0: f64,
    pub coordination_n: usize,
}

Expand description

Three-term Fourier angle-bending term used in UFF.

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§atom_i_idx: usize§atom_j_idx: usize§atom_k_idx: usize§force_constant_ka: f64§equilibrium_theta0: f64§coordination_n: usize

Trait Implementations§

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impl ForceFieldContribution for UffAngleBend

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fn evaluate_energy_and_inject_gradient( &self, coords: &[f64], grad: &mut [f64], ) -> f64

Evaluate the energy term and accumulate its Cartesian gradient contribution.

Auto Trait Implementations§

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impl UnwindSafe for UffAngleBend

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impl<T> From<T> for T

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