src/

amespahdbidlsuite_fitted_spectrum__define.pro

Class to manage a fitted spectrum.

Updated versions of the NASA Ames PAH IR Spectroscopic Database and more information can be found at: www.astrochemistry.org/pahdb.

Examples

Create and destroy an AmesPAHdbIDLSuite_Fitted_Spectrum-instance:

 IDL> fitted = OBJ_NEW('AmesPAHdbIDLSuite_Fitted_Spectrum')
 IDL> fitted->Set,data
 IDL> fitted->Plot
 IDL> OBJ_DESTORY,fitted

Author information

Author

Dr. Christiaan Boersma

Copyright

BSD licensed

History

Changes:

 08-26-2025
 Correct spelling and indentation in GETSIZEDISTRIBUTION. Christiaan
 Boersma.
 11-27-2024
 Medium/large PAH size cutoff set to 70 to align with Python counterpart.
 Christiaan Boersma.
 09-19-2024
 Use trapezium integration in favor of INT_TABULATED. Christiaan Boersma.
 09-10-2024
 Added GETAVERAGENUMBEROFCARBONATOMS. Christiaan Boersma.
 12-13-2023
 Align TOLARANCE AND ITERATIONS in DESCRIPTION. Christiaan Boersma.
 11-22-2023
 Add tolerance and iterations properties and their handling in SET, GET,
 and DESCRIPTION and add GETTOLERANCE and GETITERATIONs. Christiaan
 Boersma.
 11-17-2023
 Add MEDIUM size bin to GETBREAKDOWN, GETCLASSES, and PLOT. Christiaan
 Boersma.
 10-04-2023
 Allow setting the SMALL threshold in PLOT through keyword-inheritance.
 Christiaan Boersma.
 06-02-2023
 Accommodate UIDs >9999 in PLOT and use Courier font when presenting
 contributing UIDs. Christiaan Boersma.
 11-23-2022
 Add missing OPLOT keyword to PLOT signature. Christiaan
 Boersma.
 06-14-2022
 Use lazy instantiation for getters and keep track of function
 signatures. Christiaan Boersma.
 05-03-2022
 Align integration ranges with Python code in GETERROR.
 Christiaan Boersma
 04-28-2022
 Return piecewise errors in GETERROR and handle piecewise.
 errors in DESCRIPTION. Christiaan Boersma.
 04-27-2022
 Refactored plotting of residual in PLOT and corrected logic
 flow in SET. Christiaan Boersma.
 06-23-2021
 Get sorting right for GETERROR, added error from GETERROR
 to DESCRIPTION, and call Plot::Init. Christiaan Boersma.
 04-30-2021
 Added GETERROR. Christiaan Boersma.
 03-31-2021
 Intersect now calls Spectrum::Intersect instead of
 Data::Intersect. Christiaan Boersma.
 02-17-2021
 Overload Intersect to ensure weights are also
 intersected. Christiaan Boersma.
 09-04-2020
 Remove extra comma labels when plotting structures PLOT.
 Christiaan Boersma.
 02-10-2020
 Make sure to remove continuum when calculating norm and
 chi-squared. Christiaan Boersma.
 01-25-2019
 Now writing files as IPAC-tables. Christiaan Boersma.
 01-23-2017
 Handle UIDs larger than 999 in PLOT. Christiaan Boersma.
 04-26-2016
 Updated GETSIZEDISTRIBUTION to use Rice Rule for determining the
 number of bins. Christiaan Boersma.
 04-11-2016
 Added method GETSIZEDISTRIBUTION. Added SIZEDISTRIBUTION-keyword
 to PLOT. Christiaan Boersma.
 03-29-2016
 Fixed dot-notation for class access in DESCRIPTION. Christiaan Boersma.
 07-12-2015
 Added GETMETHOD and its infrastructure. Christiaan Boersma.
 05-20-2015
 Fixed missing Struct in SET. Christiaan Boersma.
 05-03-2015
 Updated formatting for DESCRIPTION. Christiaan Boersma.
 04-24-2015
 Refactored GETRESIDUAL and GETBREAKDOWN to use GETFIT and other
 small fixes. Christiaan Boersma.
 02-01-2015
 First version of the file. Christiaan Boersma.

Class description for AmesPAHdbIDLSuite_Fitted_Spectrum

Inheritance

AmesPAHdbIDLSuite_Spectrum

All ancestor classes: AmesPAHdbIDLSuite_Spectrum AmesPAHdbIDLSuite_Plot AmesPAHdbIDLSuite_Data IDL_Object

Properties

Properties in AmesPAHdbIDLSuite_Fitted_Spectrum

Data init
FWHM init
Grid init
Iterations init
Method init
Model init
Observation init
PAHdb init
Profile init
Shift init
Tolerance init
Type init
Uids init
Units init
Version init
Weights init

Routines

Methods inherited from AmesPAHdbIDLSuite_Spectrum

Routines from amespahdbidlsuite_fitted_spectrum__define.pro

AmesPAHdbIDLSuite_Fitted_Spectrum::Description [, Str]: Output spectrum description.
AmesPAHdbIDLSuite_Fitted_Spectrum::Plot [, DistributionSize=int] [, Residual=int] [, Size=int] [, Charge=int] [, Composition=int] [, Structures=int] [, Wavelength=int] [, Stick=int] [, Fill=int] [, Legend=int] [, Color=int], Oplot=Oplot [, _EXTRA=struct]: Plot the fitted spectrum.
AmesPAHdbIDLSuite_Fitted_Spectrum::Write [, Filename]: Write the fitted spectrum to file as an IPAC-table.
AmesPAHdbIDLSuite_Fitted_Spectrum::Sort [, Weights] [, Flux=int]: Sorts the UIDs by their contribution to the fit.
result = AmesPAHdbIDLSuite_Fitted_Spectrum::Get(): Retrieves the AmesPAHdbIDLSuite_Fitted_Spectrum representation in a structure.
AmesPAHdbIDLSuite_Fitted_Spectrum::Set [, Struct] [, Type=string] [, Version=string] [, Data=struct] [, PAHdb=pointer] [, Uids=long array (1D)] [, Model=string] [, Units=AmesPAHdb_Units_S struct] [, Shift=float] [, Grid=float array] [, Profile=string] [, FWHM=float] [, Observation=AmesPAHdb_Observation_S array] [, Weights=struct array] [, Method=string] [, Tolerance=double] [, Iterations=long]: Populates the AmesPAHdbIDLSuite_Fitted_Spectrum-instance.
result = AmesPAHdbIDLSuite_Fitted_Spectrum::GetResidual(): Retrieves the residual of the fit.
result = AmesPAHdbIDLSuite_Fitted_Spectrum::GetFit(): Retrieves the total fit.
result = AmesPAHdbIDLSuite_Fitted_Spectrum::GetObservation(): Retrieves the ordinate values of the observation.
result = AmesPAHdbIDLSuite_Fitted_Spectrum::GetSizeDistribution( [NBins=int] [, Min=float] [, Max=float]): Retrieves the PAH size distribution of the fitted PAHs.
result = AmesPAHdbIDLSuite_Fitted_Spectrum::GetAverageNumberOfCarbonAtoms(): Retrieves the average number and standard deviation of carbon atoms of the fitted PAHs.
result = AmesPAHdbIDLSuite_Fitted_Spectrum::GetBreakdown( [Small=int] [, Medium=int] [, Flux=int] [, Absolute=int]): Retrieves the breakdown of the fitted PAHs.
result = AmesPAHdbIDLSuite_Fitted_Spectrum::GetClasses( [Small=int] [, Medium=int]): Retrieves the spectra of the different classes of the fitted PAHs.
result = AmesPAHdbIDLSuite_Fitted_Spectrum::GetWeights(): Retrieves the weights of the fitted PAHs
result = AmesPAHdbIDLSuite_Fitted_Spectrum::GetNorm(): Retrieves the Norm of the fit
result = AmesPAHdbIDLSuite_Fitted_Spectrum::GetChiSquared(): Retrieves the Chi-squared of the fit.
result = AmesPAHdbIDLSuite_Fitted_Spectrum::GetError(): Retrieves the error for the fit.
result = AmesPAHdbIDLSuite_Fitted_Spectrum::GetMethod(): Retrieves the method used for the fit.
result = AmesPAHdbIDLSuite_Fitted_Spectrum::GetTolerance(): Retrieves the tolerance used for the fit.
result = AmesPAHdbIDLSuite_Fitted_Spectrum::GetIterations(): Retrieves the number of iterations needed for the fit.
result = AmesPAHdbIDLSuite_Fitted_Spectrum::Init( [Struct] [, Type=string] [, Version=string] [, Data=struct] [, PAHdb=pointer] [, Uids=long array (1D)] [, Model=string] [, Units=AmesPAHdb_Units_S struct] [, Shift=float] [, Grid=float array] [, Profile=string] [, FWHM=float] [, Observation=AmesPAHdb_Observation_S array] [, Weights=struct array] [, Method=string] [, Tolerance=double] [, Iterations=long]): Create an AmesPAHdbIDLSuite_Fitted_Spectrum-instance

Routine details

top source AmesPAHdbIDLSuite_Fitted_Spectrum::Description

INFORMATIVE

AmesPAHdbIDLSuite_Fitted_Spectrum::Description [, Str]

Output spectrum description.

Parameters

Str out optional type=string array

Ouput to Str

top source AmesPAHdbIDLSuite_Fitted_Spectrum::Plot

PLOTTING

AmesPAHdbIDLSuite_Fitted_Spectrum::Plot [, DistributionSize=int] [, Residual=int] [, Size=int] [, Charge=int] [, Composition=int] [, Structures=int] [, Wavelength=int] [, Stick=int] [, Fill=int] [, Legend=int] [, Color=int], Oplot=Oplot [, _EXTRA=struct]

Plot the fitted spectrum.

Keywords

DistributionSize in optional type=int

Toggle to plot the PAH size distribution

Residual in optional type=int

Toggle to plot the residuals of the fit

Size in optional type=int

Toggle to plot the size breakdown of the fit

Charge in optional type=int

Toggle to plot the charge breakdown of the fit

Composition in optional type=int

Toggle to plot the compositional breakdown of the fit

Structures in optional type=int

Toggle to plot the chemical structures of the PAHs contributing to the fit

Wavelength in optional type=int

Whether to set the abscissa units to wavelength

Stick in optional type=int

Whether to plot the spectrum as sticks

Fill in optional type=int

Whether to solid-fill the spectrum

Legend in optional type=int

Whether to show a legend

Color in optional type=int

Color to plot the spectrum with

Oplot

_EXTRA in optional type=struct

Required for IDL's keyword-inheritance mechanism

top source AmesPAHdbIDLSuite_Fitted_Spectrum::Write

OUTPUT

AmesPAHdbIDLSuite_Fitted_Spectrum::Write [, Filename]

Write the fitted spectrum to file as an IPAC-table.

Parameters

Filename in optional type=string

Output filename

top source AmesPAHdbIDLSuite_Fitted_Spectrum::Sort

SET/GET

AmesPAHdbIDLSuite_Fitted_Spectrum::Sort [, Weights] [, Flux=int]

Sorts the UIDs by their contribution to the fit.

Parameters

Weights out optional type=struct array

Return the sorted weights

Keywords

Flux in optional type=int

Whether to sort by flux instead of abundance.

top source AmesPAHdbIDLSuite_Fitted_Spectrum::Get

SET/GET

result = AmesPAHdbIDLSuite_Fitted_Spectrum::Get()

Retrieves the AmesPAHdbIDLSuite_Fitted_Spectrum representation in a structure.

Return value

Structure

top source AmesPAHdbIDLSuite_Fitted_Spectrum::Set

SET/GET

AmesPAHdbIDLSuite_Fitted_Spectrum::Set [, Struct] [, Type=string] [, Version=string] [, Data=struct] [, PAHdb=pointer] [, Uids=long array (1D)] [, Model=string] [, Units=AmesPAHdb_Units_S struct] [, Shift=float] [, Grid=float array] [, Profile=string] [, FWHM=float] [, Observation=AmesPAHdb_Observation_S array] [, Weights=struct array] [, Method=string] [, Tolerance=double] [, Iterations=long]

Populates the AmesPAHdbIDLSuite_Fitted_Spectrum-instance.

Parameters

Struct in optional type=struct

Data structure

Keywords

Type in optional type=string

Type of Data

Version in optional type=string

Versioning information

Data in optional type=struct

Data structure

PAHdb in optional type=pointer

Pointer to parsed database file

Uids in optional type=long array (1D)

UIDs in Data

Model in optional type=string

References

Units in optional type=AmesPAHdb_Units_S struct

Units

Shift in optional type=float

Shift

Grid in optional type=float array

Grid

Profile in optional type=string

Profile

FWHM in optional type=float

FWHM

Observation in optional type=AmesPAHdb_Observation_S array

Observation

Weights in optional type=struct array

Weights

Method in optional type=string

Method

Tolerance in optional type=double

Tolerance

Iterations in optional type=long

Max in optional type=float

Set the maximum size to consider.

top source AmesPAHdbIDLSuite_Fitted_Spectrum::GetAverageNumberOfCarbonAtoms

SET/GET

result = AmesPAHdbIDLSuite_Fitted_Spectrum::GetAverageNumberOfCarbonAtoms()

Retrieves the average number and standard deviation of carbon atoms of the fitted PAHs.

Return value

double array

top source AmesPAHdbIDLSuite_Fitted_Spectrum::GetBreakdown

SET/GET

result = AmesPAHdbIDLSuite_Fitted_Spectrum::GetBreakdown( [Small=int] [, Medium=int] [, Flux=int] [, Absolute=int])

Retrieves the breakdown of the fitted PAHs.

Return value

Structure

Keywords

Small in optional type=int

Cut-off size for small PAHs, defaults to 50

Medium in optional type=int

Cut-off size for medium PAHs, defaults to 70

Flux in optional type=int

Whether to use the flux to determine the breakdown

Absolute in optional type=int

Whether to return the absolute breakdown, otherwise normalize

top source AmesPAHdbIDLSuite_Fitted_Spectrum::GetClasses

SET/GET

result = AmesPAHdbIDLSuite_Fitted_Spectrum::GetClasses( [Small=int] [, Medium=int])

Retrieves the spectra of the different classes of the fitted PAHs.

Return value

Structure

Keywords

Small in optional type=int

Cut-off size for small PAHs, defaults to 50

Medium in optional type=int

AmesPAHdbIDLSuite_Fitted_Spectrum-instance

Parameters

Struct in optional type=struct

Data structure

Keywords

Type in optional type=string

Type of Data

Version in optional type=string

Versioning information

Data in optional type=struct

Data structure

PAHdb in optional type=pointer

Pointer to parsed database file

Uids in optional type=long array (1D)

UIDs in Data

Model in optional type=string

References

Units in optional type=AmesPAHdb_Units_S struct

Units

Shift in optional type=float

Shift

Grid in optional type=float array

Grid

Profile in optional type=string

Profile

FWHM in optional type=float

FWHM

Observation in optional type=AmesPAHdb_Observation_S array

Observation

Weights in optional type=struct array

Weights

Method in optional type=string

Method

Tolerance in optional type=double

Tolerance

Iterations in optional type=long

Number of iterations

File attributes

Modification date:	Fri Nov 14 08:59:55 2025
Lines:	700
Docformat:	rst rst