Struct sampling::entropic_sampling::EntropicSampling
source · pub struct EntropicSampling<Hist, R, E, S, Res, Energy> { /* private fields */ }
Expand description
Entropic sampling made easy
J. Lee, “New Monte Carlo algorithm: Entropic sampling,” Phys. Rev. Lett. 71, 211–214 (1993), DOI: 10.1103/PhysRevLett.71.211
Implementations§
source§impl<Hist, R, E, S, Res, T> EntropicSampling<Hist, R, E, S, Res, T>
impl<Hist, R, E, S, Res, T> EntropicSampling<Hist, R, E, S, Res, T>
sourcepub fn energy(&self) -> &T
pub fn energy(&self) -> &T
Energy of ensemble
- assuming
energy_fn
(seeself.entropic_step
etc.) is deterministic and will allways give the same result for the same ensemble, this returns the energy of the current ensemble
sourcepub fn set_step_goal(&mut self, step_goal: usize)
pub fn set_step_goal(&mut self, step_goal: usize)
Number of entropic steps to be performed
- set the number of steps to be performed by entropic sampling
sourcepub fn fraction_accepted_total(&self) -> f64
pub fn fraction_accepted_total(&self) -> f64
Fraction of steps accepted since the creation of self
- total_steps_accepted / total_steps
NaN
if no steps were performed yet
sourcepub fn log_density_estimate(&self) -> &Vec<f64>
pub fn log_density_estimate(&self) -> &Vec<f64>
- returns the (non normalized) log_density estimate log(P(E)), with which the simulation was started
- if you created this from a WangLandau simulation, this is the result of the WangLandau Simulation
source§impl<Hist, R, E, S, Res, T> EntropicSampling<Hist, R, E, S, Res, T>where
Hist: Histogram,
impl<Hist, R, E, S, Res, T> EntropicSampling<Hist, R, E, S, Res, T>where
Hist: Histogram,
sourcepub fn log_density_refined(&self) -> Vec<f64>
pub fn log_density_refined(&self) -> Vec<f64>
calculates the (non normalized) log_density estimate log(P(E)) according to the paper
sourcepub fn refine_estimate(&mut self) -> Vec<f64>
pub fn refine_estimate(&mut self) -> Vec<f64>
Calculates self.log_density_refined
and uses that as estimate for a the entropic sampling simulation
- returns old estimate
prepares self
for a new entropic simulation
- sets new estimate for log(P(E))
- resets statistic gathering
- resets step_count
source§impl<Hist, R, E, S, Res, T> EntropicSampling<Hist, R, E, S, Res, T>
impl<Hist, R, E, S, Res, T> EntropicSampling<Hist, R, E, S, Res, T>
sourcepub fn from_wl(
wl: WangLandau1T<Hist, R, E, S, Res, T>
) -> Result<Self, EntropicErrors>
pub fn from_wl( wl: WangLandau1T<Hist, R, E, S, Res, T> ) -> Result<Self, EntropicErrors>
Creates Entropic from a WangLandauAdaptive
state
WangLandauAdaptive
state needs to be valid, i.e., you must have called one of theinit*
methods
- this ensures, that the members
old_energy
andold_bin
are notNone
sourcepub fn from_wl_adaptive(
wl: WangLandauAdaptive<Hist, R, E, S, Res, T>
) -> Result<Self, EntropicErrors>
pub fn from_wl_adaptive( wl: WangLandauAdaptive<Hist, R, E, S, Res, T> ) -> Result<Self, EntropicErrors>
Creates Entropic from a WangLandauAdaptive
state
WangLandauAdaptive
state needs to be valid, i.e., you must have called one of theinit*
methods
- this ensures, that the members
old_energy
andold_bin
are notNone
source§impl<Hist, R, E, S, Res, T> EntropicSampling<Hist, R, E, S, Res, T>
impl<Hist, R, E, S, Res, T> EntropicSampling<Hist, R, E, S, Res, T>
sourcepub fn entropic_sampling_while<F, G, W>(
&mut self,
energy_fn: F,
print_fn: G,
condition: W
)
pub fn entropic_sampling_while<F, G, W>( &mut self, energy_fn: F, print_fn: G, condition: W )
Entropic sampling
- performs
self.entropic_step(energy_fn)
untilcondition
is false - Note: you have access to the current step_count (
self.step_count()
)
Parameter
energy_fn
function calculatingSome(energy)
of the system or rather the Parameter of which you wish to obtain the probability distribution. If there are any states, for which the calculation is invalid,None
should be returned- steps resulting in ensembles for which
energy_fn(&mut ensemble)
isNone
will always be rejected - Important
energy_fn
: should be the same as used for Wang Landau, otherwise the results will be wrong! print_fn
: see below
Correlations
- if you want to measure correlations between “energy” and other measurable quantities,
use
print_fn
, which will be called after each step - use this function to write to a file or whatever you desire - Note: You do not have to recalculate the energy, if you need it in
print_fn
: just callself.energy()
- you have access to your ensemble with
self.ensemble()
- if you do not need it, you can use
|_|{}
asprint_fn
sourcepub fn entropic_sampling_while_acc<F, G, W>(
&mut self,
energy_fn: F,
print_fn: G,
condition: W
)
pub fn entropic_sampling_while_acc<F, G, W>( &mut self, energy_fn: F, print_fn: G, condition: W )
Entropic sampling using an accumulating markov step
- performs
self.entropic_step_acc(&mut energy_fn)
untilcondition(self) == false
Parameter
energy_fn
function calculating the energyE
of the system (or rather the Parameter of which you wish to obtain the probability distribution) during the markov steps, which can be more efficient.- Important
energy_fn
: should be the same as used for Wang Landau, otherwise the results will be wrong! print_fn
: see below
Correlations
- if you want to measure correlations between “energy” and other measurable quantities,
use
print_fn
, which will be called after each step - use this function to write to a file or whatever you desire - Note: You do not have to recalculate the energy, if you need it in
print_fn
: just callself.energy()
- you have access to your ensemble with
self.ensemble()
- if you do not need it, you can use
|_|{}
asprint_fn
sourcepub unsafe fn entropic_sampling_while_unsafe<F, G, W>(
&mut self,
energy_fn: F,
print_fn: G,
condition: W
)
pub unsafe fn entropic_sampling_while_unsafe<F, G, W>( &mut self, energy_fn: F, print_fn: G, condition: W )
Entropic sampling
- if possible, use
entropic_sampling_while
instead, as it is safer
Safety
- use this if you need mutable access to your ensemble while printing or calculating the condition. Note, that whatever you do there, should not change the energy of the current state. Otherwise this can lead to undefined behavior and the results of the entropic sampling cannot be trusted anymore!
- performs
self.entropic_step(energy_fn)
untilcondition
is false - Note: you have access to the current step_count (
self.step_count()
)
Parameter
energy_fn
function calculatingSome(energy)
of the system or rather the Parameter of which you wish to obtain the probability distribution. If there are any states, for which the calculation is invalid,None
should be returned- steps resulting in ensembles for which
energy_fn(&mut ensemble)
isNone
will always be rejected - Important
energy_fn
: should be the same as used for Wang Landau, otherwise the results will be wrong! print_fn
: see below
Correlations
- if you want to measure correlations between “energy” and other measurable quantities,
use
print_fn
, which will be called after each step - use this function to write to a file or whatever you desire - Note: You do not have to recalculate the energy, if you need it in
print_fn
: just callself.energy()
- you have mutable access to your ensemble with
self.ensemble_mut()
- if you do not need it, you can use
|_|{}
asprint_fn
sourcepub fn entropic_sampling<F, G>(&mut self, energy_fn: F, print_fn: G)
pub fn entropic_sampling<F, G>(&mut self, energy_fn: F, print_fn: G)
Entropic sampling
- performs
self.entropic_step(energy_fn)
untilself.step_count == self.step_goal
Parameter
energy_fn
function calculatingSome(energy)
of the system or rather the Parameter of which you wish to obtain the probability distribution. If there are any states, for which the calculation is invalid,None
should be returned- steps resulting in ensembles for which
energy_fn(&mut ensemble)
isNone
will always be rejected - Important
energy_fn
: should be the same as used for Wang Landau, otherwise the results will be wrong! print_fn
: see below
Correlations
- if you want to measure correlations between “energy” and other measurable quantities,
use
print_fn
, which will be called after each step - use this function to write to a file or whatever you desire - Note: You do not have to recalculate the energy, if you need it in
print_fn
: just callself.energy()
- you have access to your ensemble with
self.ensemble()
- if you do not need it, you can use
|_|{}
asprint_fn
sourcepub fn entropic_sampling_acc<F, G>(&mut self, energy_fn: F, print_fn: G)
pub fn entropic_sampling_acc<F, G>(&mut self, energy_fn: F, print_fn: G)
Entropic sampling using an accumulating markov step
- performs
self.entropic_step_acc(&mut energy_fn)
untilself.step_count >= self.step_goal
Parameter
energy_fn
function calculating the energyE
of the system (or rather the Parameter of which you wish to obtain the probability distribution) during the markov steps, which can be more efficient.- Important
energy_fn
: should be the same as used for Wang Landau, otherwise the results will be wrong! print_fn
: see below
Correlations
- if you want to measure correlations between “energy” and other measurable quantities,
use
print_fn
, which will be called after each step - use this function to write to a file or whatever you desire - Note: You do not have to recalculate the energy, if you need it in
print_fn
: just callself.energy()
- you have access to your ensemble with
self.ensemble()
- if you do not need it, you can use
|_|{}
asprint_fn
sourcepub unsafe fn entropic_sampling_unsafe<F, G>(
&mut self,
energy_fn: F,
print_fn: G
)
pub unsafe fn entropic_sampling_unsafe<F, G>( &mut self, energy_fn: F, print_fn: G )
Entropic sampling
- if possible, use
entropic_sampling
instead, as it is safer
Safety
- NOTE You have mutable access to your ensemble (and to
self
, at least in the printing function). This makes this function unsafe. You should never change your ensemble in a way, that will effect the outcome of the energy function. Otherwise the results will just be wrong. This is intended for usecases, where the energycalculation is more efficient with mutable access, e.g., through using a buffer stored in the ensemble - performs
self.entropic_step(energy_fn)
untilself.step_count == self.step_goal
Parameter
energy_fn
function calculatingSome(energy)
of the system or rather the Parameter of which you wish to obtain the probability distribution. If there are any states, for which the calculation is invalid,None
should be returned- steps resulting in ensembles for which
energy_fn(&mut ensemble)
isNone
will always be rejected - Important
energy_fn
: should be the same as used for Wang Landau, otherwise the results will be wrong! print_fn
: see below
Correlations
- if you want to measure correlations between “energy” and other measurable quantities,
use
print_fn
, which will be called after each step - use this function to write to a file or whatever you desire - Note: You do not have to recalculate the energy, if you need it in
print_fn
: just callself.energy()
- you have access to your ensemble with
self.ensemble()
- if you do not need it, you can use
|_|{}
asprint_fn
sourcepub unsafe fn entropic_step_unsafe<F>(&mut self, energy_fn: F)
pub unsafe fn entropic_step_unsafe<F>(&mut self, energy_fn: F)
Entropic step
- if possible, use entropic_step instead
- performs a single step
Parameter
energy_fn
function calculatingSome(energy)
of the system or rather the Parameter of which you wish to obtain the probability distribution. If there are any states, for which the calculation is invalid,None
should be returned- steps resulting in ensembles for which
energy_fn(&mut ensemble)
isNone
will always be rejected
Important
energy_fn
: should be the same as used for Wang Landau, otherwise the results will be wrong!
Safety
- While you do have mutable access to the ensemble, the energy function should not change the ensemble in a way, which affects the next calculation of the energy
- This is intended for usecases, where the energycalculation is more efficient with mutable access, e.g., through using a buffer stored in the ensemble
sourcepub fn entropic_step<F>(&mut self, energy_fn: F)
pub fn entropic_step<F>(&mut self, energy_fn: F)
Entropic step
- performs a single step
Parameter
energy_fn
function calculatingSome(energy)
of the system or rather the Parameter of which you wish to obtain the probability distribution. If there are any states, for which the calculation is invalid,None
should be returned- steps resulting in ensembles for which
energy_fn(&mut ensemble)
isNone
will always be rejected
Important
energy_fn
: should be the same as used for Wang Landau, otherwise the results will be wrong!
sourcepub fn entropic_step_acc<F>(&mut self, energy_fn: F)
pub fn entropic_step_acc<F>(&mut self, energy_fn: F)
Entropic sampling using an accumulating markov step
- performs
self.entropic_step_acc(&mut energy_fn)
untilself.step_count == self.step_goal
Parameter
energy_fn
function calculating the energyE
of the system (or rather the Parameter of which you wish to obtain the probability distribution) during the markov steps, which can be more efficient.- Important
energy_fn
: should be the same as used for Wang Landau, otherwise the results will be wrong! print_fn
: see below
Correlations
- if you want to measure correlations between “energy” and other measurable quantities,
use
print_fn
, which will be called after each step - use this function to write to a file or whatever you desire - Note: You do not have to recalculate the energy, if you need it in
print_fn
: just callself.energy()
- you have access to your ensemble with
self.ensemble()
- if you do not need it, you can use
|_|{}
asprint_fn
Trait Implementations§
source§impl<Hist: Clone, R: Clone, E: Clone, S: Clone, Res: Clone, Energy: Clone> Clone for EntropicSampling<Hist, R, E, S, Res, Energy>
impl<Hist: Clone, R: Clone, E: Clone, S: Clone, Res: Clone, Energy: Clone> Clone for EntropicSampling<Hist, R, E, S, Res, Energy>
source§fn clone(&self) -> EntropicSampling<Hist, R, E, S, Res, Energy>
fn clone(&self) -> EntropicSampling<Hist, R, E, S, Res, Energy>
Returns a copy 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<Hist: Debug, R: Debug, E: Debug, S: Debug, Res: Debug, Energy: Debug> Debug for EntropicSampling<Hist, R, E, S, Res, Energy>
impl<Hist: Debug, R: Debug, E: Debug, S: Debug, Res: Debug, Energy: Debug> Debug for EntropicSampling<Hist, R, E, S, Res, Energy>
source§impl<'de, Hist, R, E, S, Res, Energy> Deserialize<'de> for EntropicSampling<Hist, R, E, S, Res, Energy>where
Hist: Deserialize<'de>,
R: Deserialize<'de>,
E: Deserialize<'de>,
S: Deserialize<'de>,
Energy: Deserialize<'de>,
impl<'de, Hist, R, E, S, Res, Energy> Deserialize<'de> for EntropicSampling<Hist, R, E, S, Res, Energy>where
Hist: Deserialize<'de>,
R: Deserialize<'de>,
E: Deserialize<'de>,
S: Deserialize<'de>,
Energy: Deserialize<'de>,
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
source§impl<Hist, R, E, S, Res, T> Entropic for EntropicSampling<Hist, R, E, S, Res, T>
impl<Hist, R, E, S, Res, T> Entropic for EntropicSampling<Hist, R, E, S, Res, T>
source§fn step_counter(&self) -> usize
fn step_counter(&self) -> usize
Number of entropic steps done until now
- will be reset by
self.refine_estimate
source§fn step_goal(&self) -> usize
fn step_goal(&self) -> usize
Number of entropic steps to be performed
- if
self
was created fromWangLandauAdaptive
,step_goal
will be equal to the number of WangLandau steps, that were performed
source§fn write_log<W: Write>(&self, w: W) -> Result<(), Error>
fn write_log<W: Write>(&self, w: W) -> Result<(), Error>
Writes Information about the simulation to a file.
E.g. How many steps were performed.
source§fn total_steps_accepted(&self) -> usize
fn total_steps_accepted(&self) -> usize
How many steps were accepted until now? Read more
source§fn total_steps_rejected(&self) -> usize
fn total_steps_rejected(&self) -> usize
How many steps were rejected until now? Read more
source§fn steps_total(&self) -> usize
fn steps_total(&self) -> usize
Counter Read more
source§fn fraction_accepted_total(&self) -> f64
fn fraction_accepted_total(&self) -> f64
Calculate, which fraction of steps were accepted Read more
source§fn fraction_rejected_total(&self) -> f64
fn fraction_rejected_total(&self) -> f64
Calculate, which fraction of steps were rejected Read more
source§fn is_finished(&self) -> bool
fn is_finished(&self) -> bool
Checks wang landau threshold Read more
source§impl<Hist, R, E, S, Res, Energy> EntropicEnergy<Energy> for EntropicSampling<Hist, R, E, S, Res, Energy>
impl<Hist, R, E, S, Res, Energy> EntropicEnergy<Energy> for EntropicSampling<Hist, R, E, S, Res, Energy>
source§fn energy(&self) -> &Energy
fn energy(&self) -> &Energy
Energy of ensemble
- assuming
energy_fn
(seeself.entropic_step
etc.) is deterministic and will allways give the same result for the same ensemble, this returns the energy of the current ensemble
source§impl<Hist, R, E, S, Res, Energy> EntropicEnsemble<E> for EntropicSampling<Hist, R, E, S, Res, Energy>
impl<Hist, R, E, S, Res, Energy> EntropicEnsemble<E> for EntropicSampling<Hist, R, E, S, Res, Energy>
source§impl<Hist, R, E, S, Res, Energy> EntropicHist<Hist> for EntropicSampling<Hist, R, E, S, Res, Energy>
impl<Hist, R, E, S, Res, Energy> EntropicHist<Hist> for EntropicSampling<Hist, R, E, S, Res, Energy>
source§impl<Hist, R, E, S, Res, Energy> GlueAble<Hist> for EntropicSampling<Hist, R, E, S, Res, Energy>
impl<Hist, R, E, S, Res, Energy> GlueAble<Hist> for EntropicSampling<Hist, R, E, S, Res, Energy>
fn push_glue_entry_ignoring( &self, job: &mut GlueJob<Hist>, ignore_idx: &[usize] )
fn push_glue_entry(&self, job: &mut GlueJob<H>)
source§impl<Hist, R, E, S, Res, Energy> HasRng<R> for EntropicSampling<Hist, R, E, S, Res, Energy>where
R: Rng,
impl<Hist, R, E, S, Res, Energy> HasRng<R> for EntropicSampling<Hist, R, E, S, Res, Energy>where
R: Rng,
source§impl<Hist, R, E, S, Res, Energy> Serialize for EntropicSampling<Hist, R, E, S, Res, Energy>
impl<Hist, R, E, S, Res, Energy> Serialize for EntropicSampling<Hist, R, E, S, Res, Energy>
source§impl<Hist, R, E, S, Res, Energy> TryFrom<WangLandau1T<Hist, R, E, S, Res, Energy>> for EntropicSampling<Hist, R, E, S, Res, Energy>
impl<Hist, R, E, S, Res, Energy> TryFrom<WangLandau1T<Hist, R, E, S, Res, Energy>> for EntropicSampling<Hist, R, E, S, Res, Energy>
§type Error = EntropicErrors
type Error = EntropicErrors
The type returned in the event of a conversion error.
source§impl<Hist, R, E, S, Res, T> TryFrom<WangLandauAdaptive<Hist, R, E, S, Res, T>> for EntropicSampling<Hist, R, E, S, Res, T>
impl<Hist, R, E, S, Res, T> TryFrom<WangLandauAdaptive<Hist, R, E, S, Res, T>> for EntropicSampling<Hist, R, E, S, Res, T>
source§fn try_from(
wl: WangLandauAdaptive<Hist, R, E, S, Res, T>
) -> Result<Self, Self::Error>
fn try_from( wl: WangLandauAdaptive<Hist, R, E, S, Res, T> ) -> Result<Self, Self::Error>
Uses as stepsize: first entry of bestof. If bestof is empty, it uses
wl.min_step_size() + (wl.max_step_size() - wl.max_step_size()) / 2
§type Error = EntropicErrors
type Error = EntropicErrors
The type returned in the event of a conversion error.
Auto Trait Implementations§
impl<Hist, R, E, S, Res, Energy> RefUnwindSafe for EntropicSampling<Hist, R, E, S, Res, Energy>where
E: RefUnwindSafe,
Energy: RefUnwindSafe,
Hist: RefUnwindSafe,
R: RefUnwindSafe,
Res: RefUnwindSafe,
S: RefUnwindSafe,
impl<Hist, R, E, S, Res, Energy> Send for EntropicSampling<Hist, R, E, S, Res, Energy>
impl<Hist, R, E, S, Res, Energy> Sync for EntropicSampling<Hist, R, E, S, Res, Energy>
impl<Hist, R, E, S, Res, Energy> Unpin for EntropicSampling<Hist, R, E, S, Res, Energy>
impl<Hist, R, E, S, Res, Energy> UnwindSafe for EntropicSampling<Hist, R, E, S, Res, Energy>where
E: UnwindSafe,
Energy: UnwindSafe,
Hist: UnwindSafe,
R: UnwindSafe,
Res: UnwindSafe,
S: UnwindSafe,
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
§impl<S, T> Cast<T> for Swhere
T: Conv<S>,
impl<S, T> Cast<T> for Swhere
T: Conv<S>,
§impl<S, T> CastApprox<T> for Swhere
T: ConvApprox<S>,
impl<S, T> CastApprox<T> for Swhere
T: ConvApprox<S>,
§fn try_cast_approx(self) -> Result<T, Error>
fn try_cast_approx(self) -> Result<T, Error>
§fn cast_approx(self) -> T
fn cast_approx(self) -> T
§impl<S, T> CastFloat<T> for Swhere
T: ConvFloat<S>,
impl<S, T> CastFloat<T> for Swhere
T: ConvFloat<S>,
§fn cast_trunc(self) -> T
fn cast_trunc(self) -> T
Cast to integer, truncating Read more
§fn cast_nearest(self) -> T
fn cast_nearest(self) -> T
Cast to the nearest integer Read more
§fn cast_floor(self) -> T
fn cast_floor(self) -> T
Cast the floor to an integer Read more
§fn try_cast_trunc(self) -> Result<T, Error>
fn try_cast_trunc(self) -> Result<T, Error>
Try converting to integer with truncation Read more
§fn try_cast_nearest(self) -> Result<T, Error>
fn try_cast_nearest(self) -> Result<T, Error>
Try converting to the nearest integer Read more
§fn try_cast_floor(self) -> Result<T, Error>
fn try_cast_floor(self) -> Result<T, Error>
Try converting the floor to an integer Read more
§fn try_cast_ceil(self) -> Result<T, Error>
fn try_cast_ceil(self) -> Result<T, Error>
Try convert the ceiling to an integer Read more