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InteractionCalculator

qualia_core_db::specialized_libs::chemistry_modeling

Struct InteractionCalculator 

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pub struct InteractionCalculator { /* private fields */ }
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Interaction calculator

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impl InteractionCalculator

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pub fn new() -> Self

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pub fn bonded_interactions(&self) -> &BondedInteractions

Borrow the bonded-interactions calculator.

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pub fn bonded_interactions_mut(&mut self) -> &mut BondedInteractions

Mutably borrow the bonded-interactions calculator.

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pub fn nonbonded_interactions(&self) -> &NonbondedInteractions

Borrow the nonbonded-interactions calculator.

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pub fn nonbonded_interactions_mut(&mut self) -> &mut NonbondedInteractions

Mutably borrow the nonbonded-interactions calculator.

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pub fn long_range_interactions(&self) -> &LongRangeInteractions

Borrow the long-range-interactions calculator.

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pub fn long_range_interactions_mut(&mut self) -> &mut LongRangeInteractions

Mutably borrow the long-range-interactions calculator.

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pub fn initialize(&mut self) -> Result<(), ChemistryError>

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