One-dimensional simulations. More...

#include <Sim1D.h>

Inheritance diagram for Sim1D:

Detailed Description

One-dimensional simulations.

Class Sim1D extends class OneDim by storing the solution vector, and by adding a hybrid Newton/time-stepping solver.

Definition at line 21 of file Sim1D.h.

Public Member Functions
	Sim1D ()
	Default constructor.

	Sim1D (vector< shared_ptr< Domain1D > > &domains)
	Standard constructor.

void	setTimeStep (double stepsize, size_t n, const int *tsteps)

void	solve (int loglevel=0, bool refine_grid=true)

void	eval (double rdt=-1.0, int count=1)

void	getResidual (double rdt, double *resid)

int	refine (int loglevel=0)
	Refine the grid in all domains.

int	setFixedTemperature (double t)
	Add node for fixed temperature point of freely propagating flame.

double	fixedTemperature ()
	Return temperature at the point used to fix the flame location.

double	fixedTemperatureLocation ()
	Return location of the point where temperature is fixed.

void	setRefineCriteria (int dom=-1, double ratio=10.0, double slope=0.8, double curve=0.8, double prune=-0.1)
	Set grid refinement criteria.

vector< double >	getRefineCriteria (int dom)
	Get the grid refinement criteria.

void	setMaxGridPoints (int dom, int npoints)
	Set the maximum number of grid points in the domain.

size_t	maxGridPoints (size_t dom)
	Get the maximum number of grid points in this domain.

void	setGridMin (int dom, double gridmin)
	Set the minimum grid spacing in the specified domain(s).

void	restoreTimeSteppingSolution ()
	Set the current solution vector to the last successful time-stepping solution.

void	restoreSteadySolution ()
	Set the current solution vector and grid to the last successful steady- state solution.

void	getInitialSoln ()

double	jacobian (int i, int j)

void	evalSSJacobian ()

void	solveAdjoint (const double b, double lambda)
	Solve the equation \( J^T \lambda = b \).

void	resize () override
	Call after one or more grids has changed size, for example after being refined.

void	setSteadyCallback (Func1 *callback)
	Set a function that will be called after each successful steady-state solve, before regridding.

Setting initial values
These methods are used to set the initial values of solution components.
void	setInitialGuess (const string &component, vector< double > &locs, vector< double > &vals)
	Set initial guess for one component for all domains.

void	setValue (size_t dom, size_t comp, size_t localPoint, double value)
	Set a single value in the solution vector.

double	value (size_t dom, size_t comp, size_t localPoint) const
	Get one entry in the solution vector.

double	workValue (size_t dom, size_t comp, size_t localPoint) const

void	setProfile (size_t dom, size_t comp, const vector< double > &pos, const vector< double > &values)
	Specify a profile for one component of one domain.

void	setFlatProfile (size_t dom, size_t comp, double v)
	Set component 'comp' of domain 'dom' to value 'v' at all points.

Logging, saving and restoring of solutions
void	show (std::ostream &s)
	Output information on current solution for all domains to stream.

void	show ()
	Show logging information on current solution for all domains.

void	save (const string &fname, const string &name, const string &desc, bool overwrite=false, int compression=0, const string &basis="")
	Save current simulation data to a container file or CSV format.

void	saveResidual (const string &fname, const string &name, const string &desc, bool overwrite=false, int compression=0)
	Save the residual of the current solution to a container file.

AnyMap	restore (const string &fname, const string &name)
	Retrieve data and settings from a previously saved simulation.

Public Member Functions inherited from OneDim
	OneDim (vector< shared_ptr< Domain1D > > &domains)
	Construct a OneDim container for the domains in the list domains.

	OneDim (const OneDim &)=delete

OneDim &	operator= (const OneDim &)=delete

void	addDomain (shared_ptr< Domain1D > d)
	Add a domain. Domains are added left-to-right.

MultiJac &	jacobian ()
	Return a reference to the Jacobian evaluator of an OneDim object.

MultiNewton &	newton ()
	Return a reference to the Newton iterator.

int	solve (double x0, double x1, int loglevel)
	Solve F(x) = 0, where F(x) is the multi-domain residual function.

size_t	nDomains () const
	Number of domains.

Domain1D &	domain (size_t i) const
	Return a reference to domain i.

size_t	domainIndex (const string &name)

void	checkDomainIndex (size_t n) const
	Check that the specified domain index is in range.

void	checkDomainArraySize (size_t nn) const
	Check that an array size is at least nDomains().

size_t	start (size_t i) const
	The index of the start of domain i in the solution vector.

size_t	size () const
	Total solution vector length;.

Domain1D *	left ()
	Pointer to left-most domain (first added).

Domain1D *	right ()
	Pointer to right-most domain (last added).

size_t	nVars (size_t jg)
	Number of solution components at global point jg.

size_t	loc (size_t jg)
	Location in the solution vector of the first component of global point jg.

std::tuple< string, size_t, string >	component (size_t i)
	Return the domain, local point index, and component name for the i-th component of the global solution vector.

size_t	bandwidth () const
	Jacobian bandwidth.

void	init ()
	Initialize all domains.

size_t	points ()
	Total number of points.

double	ssnorm (double x, double r)
	Steady-state max norm (infinity norm) of the residual evaluated using solution x.

double	rdt () const
	Reciprocal of the time step.

void	initTimeInteg (double dt, double *x)
	Prepare for time stepping beginning with solution x and timestep dt.

bool	transient () const
	True if transient mode.

bool	steady () const
	True if steady mode.

void	setSteadyMode ()
	Prepare to solve the steady-state problem.

void	eval (size_t j, double x, double r, double rdt=-1.0, int count=1)
	Evaluate the multi-domain residual function.

Domain1D *	pointDomain (size_t i)
	Return a pointer to the domain global point i belongs to.

virtual void	resize ()
	Call after one or more grids has changed size, for example after being refined.

vector< int > &	transientMask ()

double	timeStep (int nsteps, double dt, double x, double r, int loglevel)
	Take time steps using Backward Euler.

void	resetBadValues (double *x)

void	writeStats (int printTime=1)
	Write statistics about the number of iterations and Jacobians at each grid level.

void	setMinTimeStep (double tmin)

void	setMaxTimeStep (double tmax)

void	setTimeStepFactor (double tfactor)

void	setMaxTimeStepCount (int nmax)
	Set the maximum number of timeteps allowed before successful steady-state solve.

int	maxTimeStepCount () const
	Return the maximum number of timeteps allowed before successful steady-state solve.

void	setJacAge (int ss_age, int ts_age=-1)

void	saveStats ()
	Save statistics on function and Jacobian evaluation, and reset the counters.

void	clearStats ()
	Clear saved statistics.

const vector< size_t > &	gridSizeStats ()
	Return total grid size in each call to solve()

const vector< double > &	jacobianTimeStats ()
	Return CPU time spent evaluating Jacobians in each call to solve()

const vector< double > &	evalTimeStats ()
	Return CPU time spent on non-Jacobian function evaluations in each call to solve()

const vector< int > &	jacobianCountStats ()
	Return number of Jacobian evaluations made in each call to solve()

const vector< int > &	evalCountStats ()
	Return number of non-Jacobian function evaluations made in each call to solve()

const vector< int > &	timeStepStats ()
	Return number of time steps taken in each call to solve()

void	setInterrupt (Func1 *interrupt)
	Set a function that will be called every time eval is called.

void	setTimeStepCallback (Func1 *callback)
	Set a function that will be called after each successful timestep.

Protected Attributes
vector< double >	m_xlast_ts
	the solution vector after the last successful timestepping

vector< double >	m_xlast_ss
	the solution vector after the last successful steady-state solve (stored before grid refinement)

vector< vector< double > >	m_grid_last_ss
	the grids for each domain after the last successful steady-state solve (stored before grid refinement)

vector< double >	m_xnew
	a work array used to hold the residual or the new solution

double	m_tstep
	timestep

vector< int >	m_steps
	array of number of steps to take before re-attempting the steady-state solution

Func1 *	m_steady_callback
	User-supplied function called after a successful steady-state solve.

Protected Attributes inherited from OneDim
double	m_tmin = 1e-16
	minimum timestep size

double	m_tmax = 1e+08
	maximum timestep size

double	m_tfactor = 0.5
	factor time step is multiplied by if time stepping fails ( < 1 )

shared_ptr< vector< double > >	m_state
	Solution vector.

unique_ptr< MultiJac >	m_jac
	Jacobian evaluator.

unique_ptr< MultiNewton >	m_newt
	Newton iterator.

double	m_rdt = 0.0
	reciprocal of time step

bool	m_jac_ok = false
	if true, Jacobian is current

size_t	m_bw = 0
	Jacobian bandwidth.

size_t	m_size = 0
	solution vector size

vector< shared_ptr< Domain1D > >	m_dom

vector< shared_ptr< Domain1D > >	m_connect

vector< shared_ptr< Domain1D > >	m_bulk

bool	m_init = false

vector< size_t >	m_nvars

vector< size_t >	m_loc

vector< int >	m_mask

size_t	m_pts = 0

int	m_ss_jac_age = 20

int	m_ts_jac_age = 20

Func1 *	m_interrupt = nullptr
	Function called at the start of every call to eval.

Func1 *	m_time_step_callback = nullptr
	User-supplied function called after each successful timestep.

int	m_nsteps = 0
	Number of time steps taken in the current call to solve()

int	m_nsteps_max = 500
	Maximum number of timesteps allowed per call to solve()

Private Member Functions
void	finalize ()
	Calls method _finalize in each domain.

int	newtonSolve (int loglevel)
	Wrapper around the Newton solver.

Additional Inherited Members
Protected Member Functions inherited from OneDim
void	evalSSJacobian (double x, double xnew)

Constructor & Destructor Documentation

◆ Sim1D() [1/2]

Sim1D ( )

inline

Default constructor.

This constructor is provided to make the class default-constructible, but is not meant to be used in most applications. Use the next constructor

Definition at line 29 of file Sim1D.h.

◆ Sim1D() [2/2]

Sim1D ( vector< shared_ptr< Domain1D > > & domains )

Standard constructor.

Parameters

domains A vector of shared pointers to the domains to be linked together. The domain pointers must be entered in left-to-right order — that is, the pointer to the leftmost domain is domain[0], the pointer to the domain to its right is domain[1], etc.

Definition at line 25 of file Sim1D.cpp.

Member Function Documentation

◆ setInitialGuess()

void setInitialGuess	(	const string &	component,
		vector< double > &	locs,
		vector< double > &	vals
	)

Set initial guess for one component for all domains.

Parameters

component	component name
locs	A vector of relative positions, beginning with 0.0 at the left of the domain, and ending with 1.0 at the right of the domain.
vals	A vector of values corresponding to the relative position locations.

Definition at line 41 of file Sim1D.cpp.

◆ setValue()

void setValue	(	size_t	dom,
		size_t	comp,
		size_t	localPoint,
		double	value
	)

Set a single value in the solution vector.

Parameters

dom	domain number, beginning with 0 for the leftmost domain.
comp	component number
localPoint	grid point within the domain, beginning with 0 for the leftmost grid point in the domain.
value	the value.

Definition at line 55 of file Sim1D.cpp.

◆ value()

double value	(	size_t	dom,
		size_t	comp,
		size_t	localPoint
	)		const

Get one entry in the solution vector.

Parameters

dom	domain number, beginning with 0 for the leftmost domain.
comp	component number
localPoint	grid point within the domain, beginning with 0 for the leftmost grid point in the domain.

Definition at line 63 of file Sim1D.cpp.

◆ workValue()

double workValue	(	size_t	dom,
		size_t	comp,
		size_t	localPoint
	)		const

Definition at line 71 of file Sim1D.cpp.

◆ setProfile()

void setProfile	(	size_t	dom,
		size_t	comp,
		const vector< double > &	pos,
		const vector< double > &	values
	)

Specify a profile for one component of one domain.

Parameters

dom	domain number, beginning with 0 for the leftmost domain.
comp	component number
pos	A vector of relative positions, beginning with 0.0 at the left of the domain, and ending with 1.0 at the right of the domain.
values	A vector of values corresponding to the relative position locations.

Note that the vector pos and values can have lengths different than the number of grid points, but their lengths must be equal. The values at the grid points will be linearly interpolated based on the (pos, values) specification.

Definition at line 79 of file Sim1D.cpp.

◆ setFlatProfile()

void setFlatProfile	(	size_t	dom,
		size_t	comp,
		double	v
	)

Set component 'comp' of domain 'dom' to value 'v' at all points.

Definition at line 324 of file Sim1D.cpp.

◆ show() [1/2]

void show ( std::ostream & s )

Output information on current solution for all domains to stream.

Parameters

s	Output stream

Since: New in Cantera 3.0.

Definition at line 332 of file Sim1D.cpp.

◆ show() [2/2]

void show ( )

Show logging information on current solution for all domains.

Since: New in Cantera 3.0.

Definition at line 341 of file Sim1D.cpp.

◆ save()

void save	(	const string &	fname,
		const string &	name,
		const string &	desc,
		bool	overwrite = `false`,
		int	compression = `0`,
		const string &	basis = `""`
	)

Save current simulation data to a container file or CSV format.

In order to save the content of a Sim1D object, individual domains are converted to SolutionArray objects and saved using the SolutionArray::save() method. For HDF and YAML output, all domains are written to a single container file with shared header information. Simulation settings of individual domains are preserved as meta data of the corresponding SolutionArray objects. For CSV files, only state and auxiliary data of the main 1D domain are saved.

The complete state of the current object can be restored from HDF and YAML container files using the restore() method, while individual domains can be loaded using SolutionArray::restore() for further analysis. While CSV do not contain complete information, they can still be used for setting initial states of individual simulation objects for some Cantera API's.

Parameters

fname	Name of output file (CSV, YAML or HDF)
name	Identifier of storage location within the container file; this node/group contains header information and multiple subgroups holding domain-specific SolutionArray data (YAML/HDF only)
desc	Custom comment describing the dataset to be stored (YAML/HDF only)
overwrite	Force overwrite if file/name exists; optional (default=false)
compression	Compression level (0-9); optional (default=0; HDF only)
basis	Output mass ("Y"/"mass") or mole ("X"/"mole") fractions; if not specified (default=""), the native basis of the underlying ThermoPhase manager is used -

See also: nativeState (CSV only)

Definition at line 98 of file Sim1D.cpp.

◆ saveResidual()

void saveResidual	(	const string &	fname,
		const string &	name,
		const string &	desc,
		bool	overwrite = `false`,
		int	compression = `0`
	)

Save the residual of the current solution to a container file.

Parameters

fname	Name of output container file
name	Identifier of solution within the container file
desc	Description of the solution
overwrite	Force overwrite if name exists; optional (default=false)
compression	Compression level (optional; HDF only)

Definition at line 147 of file Sim1D.cpp.

◆ restore()

AnyMap restore	(	const string &	fname,
		const string &	name
	)

Retrieve data and settings from a previously saved simulation.

This method restores a simulation object from YAML or HDF data previously saved using the save() method.

Parameters

fname	Name of container file (YAML or HDF)
name	Identifier of location within the container file; this node/group contains header information and subgroups with domain-specific SolutionArray data

Returns: AnyMap containing header information

Definition at line 247 of file Sim1D.cpp.

◆ setTimeStep()

void setTimeStep	(	double	stepsize,
		size_t	n,
		const int *	tsteps
	)

Definition at line 388 of file Sim1D.cpp.

◆ solve()

void solve	(	int	loglevel = `0`,
		bool	refine_grid = `true`
	)

Definition at line 411 of file Sim1D.cpp.

◆ eval()

void eval	(	double	rdt = `-1.0`,
		int	count = `1`
	)

inline

Definition at line 177 of file Sim1D.h.

◆ getResidual()

void getResidual	(	double	rdt,
		double *	resid
	)

inline

Definition at line 182 of file Sim1D.h.

◆ refine()

int refine ( int loglevel = 0 )

Refine the grid in all domains.

Definition at line 522 of file Sim1D.cpp.

◆ setFixedTemperature()

int setFixedTemperature ( double t )

Add node for fixed temperature point of freely propagating flame.

Definition at line 611 of file Sim1D.cpp.

◆ fixedTemperature()

double fixedTemperature ( )

Return temperature at the point used to fix the flame location.

Definition at line 701 of file Sim1D.cpp.

◆ fixedTemperatureLocation()

double fixedTemperatureLocation ( )

Return location of the point where temperature is fixed.

Definition at line 714 of file Sim1D.cpp.

◆ setRefineCriteria()

void setRefineCriteria	(	int	dom = `-1`,
		double	ratio = `10.0`,
		double	slope = `0.8`,
		double	curve = `0.8`,
		double	prune = `-0.1`
	)

Set grid refinement criteria.

If dom >= 0, then the settings apply only to the specified domain. If dom < 0, the settings are applied to each domain.

See also: Refiner::setCriteria.

Definition at line 727 of file Sim1D.cpp.

◆ getRefineCriteria()

vector< double > getRefineCriteria ( int dom )

Get the grid refinement criteria.

dom must be greater than or equal to zero (that is, the domain must be specified).

See also: Refiner::getCriteria

Definition at line 741 of file Sim1D.cpp.

◆ setMaxGridPoints()

void setMaxGridPoints	(	int	dom,
		int	npoints
	)

Set the maximum number of grid points in the domain.

If dom >= 0, then the settings apply only to the specified domain. If dom < 0, the settings are applied to each domain.

See also: Refiner::setMaxPoints.

Definition at line 765 of file Sim1D.cpp.

◆ maxGridPoints()

size_t maxGridPoints ( size_t dom )

Get the maximum number of grid points in this domain.

See also: Refiner::maxPoints

Parameters

dom	domain number, beginning with 0 for the leftmost domain.

Definition at line 778 of file Sim1D.cpp.

◆ setGridMin()

void setGridMin	(	int	dom,
		double	gridmin
	)

Set the minimum grid spacing in the specified domain(s).

Parameters

dom	Domain index. If dom == -1, the specified spacing is applied to all domains.
gridmin	The minimum allowable grid spacing [m]

Definition at line 752 of file Sim1D.cpp.

◆ restoreTimeSteppingSolution()

void restoreTimeSteppingSolution ( )

Set the current solution vector to the last successful time-stepping solution.

This can be used to examine the solver progress after a failed integration.

Definition at line 352 of file Sim1D.cpp.

◆ restoreSteadySolution()

void restoreSteadySolution ( )

Set the current solution vector and grid to the last successful steady- state solution.

This can be used to examine the solver progress after a failure during grid refinement.

Definition at line 361 of file Sim1D.cpp.

◆ getInitialSoln()

void getInitialSoln ( )

Definition at line 374 of file Sim1D.cpp.

◆ jacobian()

double jacobian	(	int	i,
		int	j
	)

Definition at line 784 of file Sim1D.cpp.

◆ evalSSJacobian()

void evalSSJacobian ( )

Definition at line 789 of file Sim1D.cpp.

◆ solveAdjoint()

void solveAdjoint	(	const double *	b,
		double *	lambda
	)

Solve the equation \( J^T \lambda = b \).

Here, \( J = \partial f/\partial x \) is the Jacobian matrix of the system of equations \( f(x,p)=0 \). This can be used to efficiently solve for the sensitivities of a scalar objective function \( g(x,p) \) to a vector of parameters \( p \) by solving:

\[ J^T \lambda = \left( \frac{\partial g}{\partial x} \right)^T \]

for \( \lambda \) and then computing:

\[ \left.\frac{dg}{dp}\right|_{f=0} = \frac{\partial g}{\partial p} - \lambda^T \frac{\partial f}{\partial p} \]

Definition at line 794 of file Sim1D.cpp.

◆ resize()

void resize ( )

overridevirtual

Call after one or more grids has changed size, for example after being refined.

Reimplemented from OneDim.

Definition at line 818 of file Sim1D.cpp.

◆ setSteadyCallback()

void setSteadyCallback ( Func1 * callback )

inline

Set a function that will be called after each successful steady-state solve, before regridding.

Intended to be used for observing solver progress for debugging purposes.

Definition at line 272 of file Sim1D.h.

◆ finalize()

void finalize ( )

private

Calls method _finalize in each domain.

Definition at line 381 of file Sim1D.cpp.

◆ newtonSolve()

int newtonSolve ( int loglevel )

private

Wrapper around the Newton solver.

Returns: 0 if successful, -1 on failure

Definition at line 397 of file Sim1D.cpp.

Member Data Documentation

◆ m_xlast_ts

vector<double> m_xlast_ts

protected

the solution vector after the last successful timestepping

Definition at line 278 of file Sim1D.h.

◆ m_xlast_ss

vector<double> m_xlast_ss

protected

the solution vector after the last successful steady-state solve (stored before grid refinement)

Definition at line 282 of file Sim1D.h.

◆ m_grid_last_ss

vector<vector<double> > m_grid_last_ss

protected

the grids for each domain after the last successful steady-state solve (stored before grid refinement)

Definition at line 286 of file Sim1D.h.

◆ m_xnew

vector<double> m_xnew

protected

a work array used to hold the residual or the new solution

Definition at line 289 of file Sim1D.h.

◆ m_tstep

double m_tstep

protected

timestep

Definition at line 292 of file Sim1D.h.

◆ m_steps

vector<int> m_steps

protected

array of number of steps to take before re-attempting the steady-state solution

Definition at line 296 of file Sim1D.h.

◆ m_steady_callback

Func1* m_steady_callback

protected

User-supplied function called after a successful steady-state solve.

Definition at line 299 of file Sim1D.h.

The documentation for this class was generated from the following files:

Detailed Description

Public Member Functions

Protected Attributes

Private Member Functions

Additional Inherited Members

Constructor & Destructor Documentation

◆ Sim1D() [1/2]

◆ Sim1D() [2/2]

Member Function Documentation

◆ setInitialGuess()

◆ setValue()

◆ value()

◆ workValue()

◆ setProfile()

◆ setFlatProfile()

◆ show() [1/2]

◆ show() [2/2]

◆ save()

◆ saveResidual()

◆ restore()

◆ setTimeStep()

◆ solve()

◆ eval()

◆ getResidual()

◆ refine()

◆ setFixedTemperature()

◆ fixedTemperature()

◆ fixedTemperatureLocation()

◆ setRefineCriteria()

◆ getRefineCriteria()

◆ setMaxGridPoints()

◆ maxGridPoints()

◆ setGridMin()

◆ restoreTimeSteppingSolution()

◆ restoreSteadySolution()

◆ getInitialSoln()

◆ jacobian()

◆ evalSSJacobian()

◆ solveAdjoint()

◆ resize()

◆ setSteadyCallback()

◆ finalize()

◆ newtonSolve()

Member Data Documentation

◆ m_xlast_ts

◆ m_xlast_ss

◆ m_grid_last_ss

◆ m_xnew

◆ m_tstep

◆ m_steps

◆ m_steady_callback