[−]Enum lumol::PairRestriction

pub enum PairRestriction {
    None,
    IntraMolecular,
    InterMolecular,
    Exclude12,
    Exclude13,
    Exclude14,
    Scale14(f64),
}

Possible restrictions on the pair interactions.

In some force fields, interactions are restricted to a subset of the possible pairs. For example, we may want to have Lennard-Jones interactions between atoms in different molecules only, or scale the coulombic interactions if the particles are at 1-4 distance.

Variants

None

No pair should be excluded.

IntraMolecular

Only apply the interaction to intra-molecular pairs.

InterMolecular

Only apply the interaction to inter-molecular pairs.

Exclude12

Only apply the interaction to pairs which are not in 1-2 position (separated by one bond).

Exclude13

Only apply the interaction to pairs which are not in 1-2 or 1-3 position (separated by one or two bonds).

Exclude14

Only apply the interaction to pairs which are not in 1-2, 1-3 or 1-4 position (separated by one, two or three bonds).

Scale14(f64)

Only apply the interaction to pairs which are not in 1-2 or 1-3 position, and scale the interaction for pairs in 1-4 position (separated by three bonds).

Implementations

`impl PairRestriction`

`pub fn information(&self, path: BondPath) -> RestrictionInfo`

Get the restriction at the given bond path.

Example

let restriction = PairRestriction::None;
assert_eq!(restriction.information(BondPath::ThreeBonds).excluded, false);
assert_eq!(restriction.information(BondPath::TwoBonds).scaling, 1.0);

let restriction = PairRestriction::Exclude13;
assert_eq!(restriction.information(BondPath::TwoBonds).excluded, true);
assert_eq!(restriction.information(BondPath::ThreeBonds).excluded, false);

let restriction = PairRestriction::Scale14(0.5);
assert_eq!(restriction.information(BondPath::TwoBonds).excluded, true);
assert_eq!(restriction.information(BondPath::ThreeBonds).excluded, false);
assert_eq!(restriction.information(BondPath::TwoBonds).scaling, 1.0);
assert_eq!(restriction.information(BondPath::ThreeBonds).scaling, 0.5);

Trait Implementations

`impl Clone for PairRestriction`

`pub fn clone(&self) -> PairRestriction`

`fn clone_from(&mut self, source: &Self)`1.0.0[src]

`impl Copy for PairRestriction`

`impl Debug for PairRestriction`

`pub fn fmt(&self, f: &mut Formatter<'_>) -> Result<(), Error>`

`impl PartialEq<PairRestriction> for PairRestriction`

`pub fn eq(&self, other: &PairRestriction) -> bool`

`pub fn ne(&self, other: &PairRestriction) -> bool`

`impl StructuralPartialEq for PairRestriction`

Auto Trait Implementations

`impl RefUnwindSafe for PairRestriction`

`impl Send for PairRestriction`

`impl Sync for PairRestriction`

`impl Unpin for PairRestriction`

`impl UnwindSafe for PairRestriction`

Blanket Implementations

`impl<T> Any for T where T: 'static + ?Sized,` [src]

`pub fn type_id(&self) -> TypeId`[src]

`impl<T> Borrow<T> for T where T: ?Sized,` [src]

`pub fn borrow(&self) -> &T`[src]

`impl<T> BorrowMut<T> for T where T: ?Sized,` [src]

`pub fn borrow_mut(&mut self) -> &mut T`[src]

`impl<T> From<T> for T`[src]

`pub fn from(t: T) -> T`[src]

`impl<T, U> Into for T where U: From<T>,` [src]

`pub fn into(self) -> U`[src]

`impl<T> Pointable for T`

`pub const ALIGN: usize`

`type Init = T`

The type for initializers.

`pub unsafe fn init(init: <T as Pointable>::Init) -> usize`

`pub unsafe fn deref<'a>(ptr: usize) -> &'a T`

`pub unsafe fn deref_mut<'a>(ptr: usize) -> &'a mut T`

`pub unsafe fn drop(ptr: usize)`

`impl<T> ToOwned for T where T: Clone,` [src]

`type Owned = T`

The resulting type after obtaining ownership.

`pub fn to_owned(&self) -> T`[src]

`pub fn clone_into(&self, target: &mut T)`[src]

`impl<T, U> TryFrom for T where U: Into<T>,` [src]

`type Error = Infallible`

The type returned in the event of a conversion error.

`pub fn try_from(value: U) -> Result<T, <T as TryFrom>::Error>`[src]

`impl<T, U> TryInto for T where U: TryFrom<T>,` [src]

`type Error = >::Error`

The type returned in the event of a conversion error.

[−]Enum lumol::PairRestriction

Variants

Implementations

impl PairRestriction

pub fn information(&self, path: BondPath) -> RestrictionInfo

Example

Trait Implementations

impl Clone for PairRestriction

pub fn clone(&self) -> PairRestriction

fn clone_from(&mut self, source: &Self)1.0.0[src]

impl Copy for PairRestriction

impl Debug for PairRestriction

pub fn fmt(&self, f: &mut Formatter<'_>) -> Result<(), Error>

impl PartialEq<PairRestriction> for PairRestriction

pub fn eq(&self, other: &PairRestriction) -> bool

pub fn ne(&self, other: &PairRestriction) -> bool

impl StructuralPartialEq for PairRestriction

Auto Trait Implementations

impl RefUnwindSafe for PairRestriction

impl Send for PairRestriction

impl Sync for PairRestriction

impl Unpin for PairRestriction

impl UnwindSafe for PairRestriction

Blanket Implementations

impl<T> Any for T where T: 'static + ?Sized, [src]

pub fn type_id(&self) -> TypeId[src]

impl<T> Borrow<T> for T where T: ?Sized, [src]

pub fn borrow(&self) -> &T[src]

impl<T> BorrowMut<T> for T where T: ?Sized, [src]

pub fn borrow_mut(&mut self) -> &mut T[src]

impl<T> From<T> for T[src]

pub fn from(t: T) -> T[src]

impl<T, U> Into<U> for T where U: From<T>, [src]

pub fn into(self) -> U[src]

impl<T> Pointable for T

pub const ALIGN: usize

type Init = T

pub unsafe fn init(init: <T as Pointable>::Init) -> usize

pub unsafe fn deref<'a>(ptr: usize) -> &'a T

pub unsafe fn deref_mut<'a>(ptr: usize) -> &'a mut T

pub unsafe fn drop(ptr: usize)

impl<T> ToOwned for T where T: Clone, [src]

type Owned = T

pub fn to_owned(&self) -> T[src]

pub fn clone_into(&self, target: &mut T)[src]

impl<T, U> TryFrom<U> for T where U: Into<T>, [src]

type Error = Infallible

pub fn try_from(value: U) -> Result<T, <T as TryFrom<U>>::Error>[src]

impl<T, U> TryInto<U> for T where U: TryFrom<T>, [src]

type Error = <U as TryFrom<T>>::Error

pub fn try_into(self) -> Result<U, <U as TryFrom<T>>::Error>[src]

impl<V, T> VZip<V> for T where V: MultiLane<T>,

pub fn vzip(self) -> V