Class to hold nanoparticle definition and calculate its spectrum. The interface for Python is the same as this C++ API. More...

#include <nanoparticle.hpp>

Public Member Functions
	Nanoparticle ()
	Constructor. More...

int	calculateSpectrum ()
	Calculate the spectra. More...

void	getSpectrum (double spec[NPSpec::NLAMBDA]) const
	Get the calculated spectrum. More...

void	getRGB (double &r, double &g, double &b) const
	Get the color associated with the calculated spectrum in RGB color space. More...

void	getHSV (double &h, double &s, double &v) const
	Get the color associated with the calculated spectrum in HSV color space. More...

double	getOpacity () const
	Get the opacity of the color associated with the calculated spectrum. More...

int	getNLayers () const
	Get the number of layers currently in the nanoparticle. More...

NPSpec::NanoparticleShape	getShape () const
	Get the current shape of the nanoparticle. More...

NPSpec::SpectraType	getSpectraType () const
	Get the current spectra type of the nanoparticle. More...

NPSpec::SpectraProperty	getSpectraProperty () const
	Get the current spectra property of the nanoparticle. More...

double	getSphereRadius () const
	Get the current sphere radius. More...

double	getEllipsoidZRadius () const
	Get the current Z-component of the ellipsoid radius in nm. More...

double	getEllipsoidXYRadius () const
	Get the current XY-component of the ellipsoid radius in nm. More...

double	getSphereLayerRelativeRadius (int layer_num) const
	Get the sphere's relative radius in nm of a particular layer. More...

double	getEllipsoidLayerZRelativeRadius (int layer_num) const
	Get the ellipsoid's relative radius of a particular layer in the Z-direction. More...

double	getEllipsoidLayerXYRelativeRadius (int layer_num) const
	Get the ellipsoid's relative radius of a particular layer in the XY-direction. More...

std::string	getLayerMaterial (int layer_num) const
	Get the material for the given layer. More...

int	getLayerIndex (int layer_num) const
	Get the index corresponding to the material for the given layer. More...

int	getIncrement () const
	Get the increment used when calculating the spectrum. More...

double	getPathLength () const
	Get the Beer's law path length in centimeters. More...

double	getConcentration () const
	Get the Beer's law concentration in molarity. More...

bool	getSizeCorrect () const
	Get the size correction flag. More...

double	getMediumRefractiveIndex () const
	Get the refractive index of the surrounding medium. More...

void	setNLayers (int nlay)
	Sets the number of layers currently in the nanoparticle. More...

void	setShape (NPSpec::NanoparticleShape npshape)
	Sets the current nanoparticle shape.

void	setSpectraType (NPSpec::SpectraType stype)
	Sets the type of spectrum to calculate. More...

void	setSpectraProperty (NPSpec::SpectraProperty spec)
	Sets the property of the spectrum for which to calculate. More...

void	setSphereRadius (double rad)
	Sets the current spherical radius in nm. More...

void	setEllipsoidRadius (double zrad, double xyrad)
	Sets the current ellipsoid radius in nm. More...

void	setSphereLayerRelativeRadius (int layer_num, double rrad)
	Sets the spherical relative radius for the given layer. More...

void	setEllipsoidLayerRelativeRadius (int layer_num, double zrrad, double xyrrad)
	Sets the ellipsoid relative radiis for the given layer. More...

void	setLayerMaterial (int layer_num, std::string mat)
	Sets the material for a particular layer of the nanoparticle. More...

void	setIncrement (int i)
	Sets the increment used when calculating the spectrum. More...

void	setPathLength (double len)
	Sets the Beer's law path length in centimeters. More...

void	setConcentration (double conc)
	Sets the Beer's law concentration in molarity. More...

void	setSizeCorrect (bool corr)
	Sets whether size correction will be used in the spectrum calculation or not. More...

void	setMediumRefractiveIndex (double mref)
	Sets the refractive index of the surrounding medium. More...

Detailed Description

Class to hold nanoparticle definition and calculate its spectrum. The interface for Python is the same as this C++ API.

Currently, the following materials are implemented: Ag, AlAs, AlSb, Au, Be, CdS, CdSe, Co, Cr, Cu, Cu2O, CuO, Diamond, Diamond_film, GaAs, GaP, Ge, Glass, Graphite, InAs, InP, InSb, Ir, K, Li, Mo, Na, Nb, Ni, Os, PbS, PbSe, PbTe, Pd, Pt, Quartz, Rh, Si, SiC, SiO, Ta, Te, TiO2, V, W, ZnS, ZnSe, ZnTe

A maximum of 10 nanoparticle layers is allowed (layer numbers are 1 - 10).

Constructor & Destructor Documentation

Nanoparticle::Nanoparticle ( )

Constructor.

The constructor makes the following initiallizations:

All layers are Ag
The nanoparticle is one layer
The shape is a sphere with a radius of 10 nm
The spectra type is Efficiency
The spectra proprty is Absorbance
The spectra will not be calculated with size correction
The Beer's law path length and concentration is 1 cm and \(10^{-6}\) M, respectively
The surrounding medium's refractive index is 1.0

Member Function Documentation

int Nanoparticle::calculateSpectrum ( )

Calculate the spectra.

This should only be used after the nanoparticle is defined.

Returns: Returns 0 if the calculation was sucessful and returns 1 if the nanoparticle may be too large and thus the spectrum may not be trustworthy.

Exceptions

std::out_of_range	This is thrown if the number of layers is out of range
std::invalid_argument	Unknown material or invalid increment
std::domain_error	Radii, path length, concentration, or refractive index is negative, relative radii don't sum to 1.0

Note

For Python, the above exceptions are mapped as:

out_of_range -> IndexError
domain_error -> ValueError
invalid_argument -> ValueError

double Nanoparticle::getConcentration ( ) const

Get the Beer's law concentration in molarity.

Returns: The Beer's law concentration in molarity.

double Nanoparticle::getEllipsoidLayerXYRelativeRadius ( int layer_num ) const

Get the ellipsoid's relative radius of a particular layer in the XY-direction.

Parameters

layer_num The layer of which you wish to know the relative radius.

Returns: The ellispoid's relative radius in the XY-direction of the chosen layer.

Exceptions

std::out_of_range The layer number is invalid.

Remarks: Internally, the sphere radius and ellipsoid radius are stored in different variables, so this will return the same value no matter if the nanoparticle is currently a sphere or ellipsoid.; The X- and Y- components of the radius are locked so that there are only two degrees of freedom of the radius (Z and XY). This allows us to use analytical formulas for the polarizabilty.

Note: For Python, an IndexError is raised instead of out_of_range.

double Nanoparticle::getEllipsoidLayerZRelativeRadius ( int layer_num ) const

Get the ellipsoid's relative radius of a particular layer in the Z-direction.

Parameters

layer_num The layer of which you wish to know the relative radius.

Returns: The ellipsoid's relative radius in the Z-direction of the chosen layer.

Exceptions

std::out_of_range The layer number is invalid.

Remarks: Internally, the sphere radius and ellipsoid radius are stored in different variables, so this will return the same value no matter if the nanoparticle is currently a sphere or ellipsoid.; The X- and Y- components of the radius are locked so that there are only two degrees of freedom of the radius (Z and XY). This allows us to use analytical formulas for the polarizabilty.

Note: For Python, an IndexError is raised instead of out_of_range.

double Nanoparticle::getEllipsoidXYRadius ( ) const

Get the current XY-component of the ellipsoid radius in nm.

Returns: The XY-component of the ellipsoid radius in nm.

Remarks: Internally, the sphere radius and ellipsoid radius are stored in different variables, so this will return the same value no matter if the nanoparticle is currently a sphere or ellipsoid.; The X- and Y- components of the radius are locked so that there are only two degrees of freedom of the radius (Z and XY). This allows us to use analytical formulas for the polarizabilty.

double Nanoparticle::getEllipsoidZRadius ( ) const

Get the current Z-component of the ellipsoid radius in nm.

Returns: The Z-component of the ellipsoid radius in nm.

Remarks: Internally, the sphere radius and ellipsoid radius are stored in different variables, so this will return the same value no matter if the nanoparticle is currently a sphere or ellipsoid.

void Nanoparticle::getHSV	(	double &	h,
		double &	s,
		double &	v
	)		const

Get the color associated with the calculated spectrum in HSV color space.

This should only be used after calling getSpectrum.

TODO: Calculate the color for absorbtion and transmission differently.

Parameters

h	The HUE of the color space, between 0 and 360 (inclusive).
s	The SATURATION part of the color space, between 0 and 1 (inclusive).
v	The VALUE part of the color space, between 0 and 1 (inclusive).

Note: For Python, h, s, and v are returned as a 3-tuple, so this would be called as h, s, v = Nanoparticle.getHSV().

int Nanoparticle::getIncrement ( ) const

Get the increment used when calculating the spectrum.

Returns: The increment for calculating the spectrum.

int Nanoparticle::getLayerIndex ( int layer_num ) const

Get the index corresponding to the material for the given layer.

Parameters

layer_num The material index of which you wish to know the relative radius.

Returns: The material index for the chosen layer.

Exceptions

std::out_of_range The layer number is invalid.

Note: For Python, an IndexError is raised instead of out_of_range.

std::string Nanoparticle::getLayerMaterial ( int layer_num ) const

Get the material for the given layer.

Parameters

layer_num The layer of which you wish to know the relative radius.

Returns: The material for the chosen layer.

Exceptions

std::out_of_range The layer number is invalid.

Note: For Python, an IndexError is raised instead of out_of_range.

double Nanoparticle::getMediumRefractiveIndex ( ) const

Get the refractive index of the surrounding medium.

Returns: The surrounding medium's refractive index.

int Nanoparticle::getNLayers ( ) const

Get the number of layers currently in the nanoparticle.

Returns: The number of layers in the nanoparticle.

double Nanoparticle::getOpacity ( ) const

Get the opacity of the color associated with the calculated spectrum.

This should only be used after calling getSpectrum.

double Nanoparticle::getPathLength ( ) const

Get the Beer's law path length in centimeters.

Returns: The Beer's law path length in centimeters.

void Nanoparticle::getRGB	(	double &	r,
		double &	g,
		double &	b
	)		const

Get the color associated with the calculated spectrum in RGB color space.

This should only be used after calling getSpectrum.

TODO: Calculate the color for absorbtion and transmission differently.

Parameters

r	The RED part of the color space, between 0 and 1 (inclusive).
g	The GREEN part of the color space, between 0 and 1 (inclusive).
b	The BLUE part of the color space, between 0 and 1 (inclusive).

Note: For Python, r, g, and b are returned as a 3-tuple, so this would be called as r, g, b = Nanoparticle.getRGB().

NanoparticleShape Nanoparticle::getShape ( ) const

Get the current shape of the nanoparticle.

Returns: The nanoparticle shape.

bool Nanoparticle::getSizeCorrect ( ) const

Get the size correction flag.

Returns: True if size correction is enabled, False otherwise.

SpectraProperty Nanoparticle::getSpectraProperty ( ) const

Get the current spectra property of the nanoparticle.

Returns: The property the spectrum was calculated.

SpectraType Nanoparticle::getSpectraType ( ) const

Get the current spectra type of the nanoparticle.

Returns: The type of the spectrum.

void Nanoparticle::getSpectrum ( double spec[NPSpec::NLAMBDA] ) const

Get the calculated spectrum.

This should only be used after calling calculateSpectrum.

Parameters

spec	The calculated spectrum.

Note: For Python, spec is a numpy array that is returned by the function, so this would be called as spec = Nanoparticle.calculateSpectrum().

double Nanoparticle::getSphereLayerRelativeRadius ( int layer_num ) const

Get the sphere's relative radius in nm of a particular layer.

Parameters

layer_num The layer of which you wish to know the relative radius.

Returns: The sphere's relative radius in nm of the chosen layer.

Exceptions

std::out_of_range The layer number is invalid.

Remarks: Internally, the sphere radius and ellipsoid radius are stored in different variables, so this will return the same value no matter if the nanoparticle is currently a sphere or ellipsoid.; The X- and Y- components of the radius are locked so that there are only two degrees of freedom of the radius (Z and XY). This allows us to use analytical formulas for the polarizabilty.

Note: For Python, an IndexError is raised instead of out_of_range.

double Nanoparticle::getSphereRadius ( ) const

Get the current sphere radius.

Returns: The nanoparticle sphere radius.

Remarks: Internally, the sphere radius and ellipsoid radius are stored in different variables, so this will return the same value no matter if the nanoparticle is currently a sphere or ellipsoid.

void Nanoparticle::setConcentration ( double conc )

Sets the Beer's law concentration in molarity.

Parameters

conc	When calculating absorption, this is the Beer's law path concentration in molarity to use. The default is \(10^{-6}\) M.

void Nanoparticle::setEllipsoidLayerRelativeRadius	(	int	layer_num,
		double	zrrad,
		double	xyrrad
	)

Sets the ellipsoid relative radiis for the given layer.

Parameters

layer_num	The layer of which you wish to change the relative radius.
zrrad	The new Z-component relative radius of the given layer. The relative radius must be between 0 and 1.
xyrrad	The new XY-component relative radius of the given layer. The relative radius must be between 0 and 1.

Exceptions

std::out_of_range	The requested number of layers is illegal.
std::domain_error	A non-positive relative radius was given.

Remarks: The sum of the relative radii must be 1.0. When a new relative radius for a layer is set, the program will attempt to adjust the other relative radii so that the sum remains 1.0. Layers higher than the given layer will be adjusted first, and then the lower layers in decreasing order.; The X- and Y- components of the radius are locked so that there are only two degrees of freedom of the radius (Z and XY). This allows us to use analytical formulas for the polarizabilty.

Note

For Python, the above exceptions are mapped as:

out_of_range -> IndexError
domain_error -> ValueError

void Nanoparticle::setEllipsoidRadius	(	double	zrad,
		double	xyrad
	)

Sets the current ellipsoid radius in nm.

Parameters

zrad	The Z-component radius to set for a spherical nanoparticle.
xyrad	The XY-component radius to set for a spherical nanoparticle.

Exceptions

std::domain_error A non-positive radius was given.

Remarks: Internally, the sphere radius and ellipsoid radius are stored in different variables, so this can be set no matter if the nanoparticle is currently a sphere or ellipsoid.; The X- and Y- components of the radius are locked so that there are only two degrees of freedom of the radius (Z and XY). This allows us to use analytical formulas for the polarizabilty.

Note: For Python, a ValueError is raised in place of domain_error.

void Nanoparticle::setIncrement ( int i )

Sets the increment used when calculating the spectrum.

Parameters

i	This is the increment to use when looping over the wavelengths. There are 800 wavelengths in increments of 1 nm. This value must be a factor 800. This is useful if you have to repeatedly calculate the spectrum such as in a real-time GUI. The default is 1.

void Nanoparticle::setLayerMaterial	(	int	layer_num,
		std::string	mat
	)

Sets the material for a particular layer of the nanoparticle.

Parameters

layer_num	The layer to set the material for.
mat	String specifying the material to set. The default for all layers is "Ag".

Exceptions

std::out_of_range	The requested number of layers is illegal.
std::invalid_argument	Unknown material.

Note

For Python, the above exceptions are mapped as:

out_of_range -> IndexError
invalid_argument -> ValueError

void Nanoparticle::setMediumRefractiveIndex ( double mref )

Sets the refractive index of the surrounding medium.

Parameters

mref	The refracive index of the surrounding medium. The default is 1.0.

void Nanoparticle::setNLayers ( int nlay )

Sets the number of layers currently in the nanoparticle.

Parameters

nlay	The number of layers you wish the nanoparticle to have. The default is 1.

Exceptions

std::out_of_range The requested number of layers is illegal.

Warning: When you change the number of layers, the relative radii of each layer is not adjusted so you should reset the relative radii after changing the number of layers.

Note: For Python, an IndexError is raised in place of out_of_range.

void Nanoparticle::setPathLength ( double len )

Sets the Beer's law path length in centimeters.

Parameters

len	When calculating absorption, this is the Beer's law path length in cm to use. The default is 1.0 cm.

void Nanoparticle::setSizeCorrect ( bool corr )

Sets whether size correction will be used in the spectrum calculation or not.

Parameters

corr	If true size correction will be enabled, if false it will not. The default is false.

Remarks: Not all materials have size correction parameters implemented. Currently, only Ag, Al, Au, Be, Cu, Pd and Pt are implemented. Other materials will simply silently ignore this value.

void Nanoparticle::setSpectraProperty ( NPSpec::SpectraProperty spec )

Sets the property of the spectrum for which to calculate.

Parameters

spec	The property of the spectrum you wish to calculate.

void Nanoparticle::setSpectraType ( NPSpec::SpectraType stype )

Sets the type of spectrum to calculate.

Parameters

stype The type of the spectrum you wish to calculate.

void Nanoparticle::setSphereLayerRelativeRadius	(	int	layer_num,
		double	rrad
	)

Sets the spherical relative radius for the given layer.

Parameters

layer_num	The layer of which you wish to change the relative radius.
rrad	The new relative radius of the given layer. The relative radius must be between 0 and 1.

Exceptions

std::out_of_range	The requested number of layers is illegal.
std::domain_error	A non-positive relative radius was given.

Remarks: The sum of the relative radii must be 1.0. When a new relative radius for a layer is set, the program will attempt to adjust the other relative radii so that the sum remains 1.0. Layers higher than the given layer will be adjusted first, and then the lower layers in decreasing order.

Note

For Python, the above exceptions are mapped as:

out_of_range -> IndexError
domain_error -> ValueError

void Nanoparticle::setSphereRadius ( double rad )

Sets the current spherical radius in nm.

Parameters

rad	The radius to set for a spherical nanoparticle.

Exceptions

std::domain_error A non-positive radius was given.

Remarks: Internally, the sphere radius and ellipsoid radius are stored in different variables, so this can be set no matter if the nanoparticle is currently a sphere or ellipsoid.

Note: For Python, a ValueError is raised in place of domain_error.

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

/Users/Seth/Programming/NPSpec/include/npspec/nanoparticle.hpp
/Users/Seth/Programming/NPSpec/src/npspec/nanoparticle.cpp

Public Member Functions

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation