pub struct GbSolvation {
pub electrostatic_energy_kcal_mol: f64,
pub nonpolar_energy_kcal_mol: f64,
pub total_energy_kcal_mol: f64,
pub born_radii: Vec<f64>,
pub charges: Vec<f64>,
pub solvent_dielectric: f64,
pub solute_dielectric: f64,
}Expand description
Result of Generalized Born electrostatic solvation calculation.
Fields§
§electrostatic_energy_kcal_mol: f64Electrostatic solvation energy in kcal/mol.
nonpolar_energy_kcal_mol: f64Non-polar solvation energy in kcal/mol.
total_energy_kcal_mol: f64Total solvation energy (electrostatic + non-polar) in kcal/mol.
born_radii: Vec<f64>Effective Born radii for each atom (Å).
charges: Vec<f64>Partial charges used.
solvent_dielectric: f64Solvent dielectric constant used.
solute_dielectric: f64Solute dielectric constant used.
Trait Implementations§
Source§impl Clone for GbSolvation
impl Clone for GbSolvation
Source§fn clone(&self) -> GbSolvation
fn clone(&self) -> GbSolvation
Returns a duplicate of the value. Read more
1.0.0 · Source§fn clone_from(&mut self, source: &Self)
fn clone_from(&mut self, source: &Self)
Performs copy-assignment from
source. Read moreSource§impl Debug for GbSolvation
impl Debug for GbSolvation
Source§impl<'de> Deserialize<'de> for GbSolvation
impl<'de> Deserialize<'de> for GbSolvation
Source§fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>where
__D: Deserializer<'de>,
fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>where
__D: Deserializer<'de>,
Deserialize this value from the given Serde deserializer. Read more
Auto Trait Implementations§
impl Freeze for GbSolvation
impl RefUnwindSafe for GbSolvation
impl Send for GbSolvation
impl Sync for GbSolvation
impl Unpin for GbSolvation
impl UnsafeUnpin for GbSolvation
impl UnwindSafe for GbSolvation
Blanket Implementations§
Source§impl<T> BorrowMut<T> for Twhere
T: ?Sized,
impl<T> BorrowMut<T> for Twhere
T: ?Sized,
Source§fn borrow_mut(&mut self) -> &mut T
fn borrow_mut(&mut self) -> &mut T
Mutably borrows from an owned value. Read more
Source§impl<T> CloneToUninit for Twhere
T: Clone,
impl<T> CloneToUninit for Twhere
T: Clone,
Source§impl<T> IntoEither for T
impl<T> IntoEither for T
Source§fn into_either(self, into_left: bool) -> Either<Self, Self>
fn into_either(self, into_left: bool) -> Either<Self, Self>
Converts
self into a Left variant of Either<Self, Self>
if into_left is true.
Converts self into a Right variant of Either<Self, Self>
otherwise. Read moreSource§fn into_either_with<F>(self, into_left: F) -> Either<Self, Self>
fn into_either_with<F>(self, into_left: F) -> Either<Self, Self>
Converts
self into a Left variant of Either<Self, Self>
if into_left(&self) returns true.
Converts self into a Right variant of Either<Self, Self>
otherwise. Read moreSource§impl<T> Pointable for T
impl<T> Pointable for T
Source§impl<SS, SP> SupersetOf<SS> for SPwhere
SS: SubsetOf<SP>,
impl<SS, SP> SupersetOf<SS> for SPwhere
SS: SubsetOf<SP>,
Source§fn to_subset(&self) -> Option<SS>
fn to_subset(&self) -> Option<SS>
The inverse inclusion map: attempts to construct
self from the equivalent element of its
superset. Read moreSource§fn is_in_subset(&self) -> bool
fn is_in_subset(&self) -> bool
Checks if
self is actually part of its subset T (and can be converted to it).Source§fn to_subset_unchecked(&self) -> SS
fn to_subset_unchecked(&self) -> SS
Use with care! Same as
self.to_subset but without any property checks. Always succeeds.Source§fn from_subset(element: &SS) -> SP
fn from_subset(element: &SS) -> SP
The inclusion map: converts
self to the equivalent element of its superset.