src/

amespahdbidlsuite_geometry__define.pro

Class description for AmesPAHdbIDLSuite_Geometry

Inheritance

AmesPAHdbIDLSuite_Data

All ancestor classes: AmesPAHdbIDLSuite_Data IDL_Object

Properties

Properties in AmesPAHdbIDLSuite_Geometry

Data init
Uids init

Routines

Routines from amespahdbidlsuite_geometry__define.pro

AmesPAHdbIDLSuite_Geometry::Description [, Str]: Class used to hold the PAH geometry data
result = AmesPAHdbIDLSuite_Geometry::Plot( [UID] [, NoErase=int] [, Resolution=integer array] [, Save=int] [, Position=float array] [, Scale=float] [, Thick=float] [, RGB=int] [, Angle=flot]): Plot the chemical structure.
result = AmesPAHdbIDLSuite_Geometry::Structure( [UID] [, Background=byte array] [, Save=int] [, Resolution=integer array] [, View=int] [, Axis=int array] [, Angle=flot] [, Obj=object] [, Transparent=byte array] [, Frame=float]): Render chemical structure.
result = AmesPAHdbIDLSuite_Geometry::Mass(): Calculates the total mass for each PAH.
result = AmesPAHdbIDLSuite_Geometry::Inertia(): Calculates the moment of inertia for each PAH.
result = AmesPAHdbIDLSuite_Geometry::Rings(): Calculates the number of rings per type for each PAH.
result = AmesPAHdbIDLSuite_Geometry::Area(): Calculates the total area of each PAH.
AmesPAHdbIDLSuite_Geometry::Diagonalize [, Full=int] [, Equal=int]: Diagonalizes the moment of inertia of each PAH and aligns its structure it with the x-y plane.
result = AmesPAHdbIDLSuite_Geometry::Get(): Retrieves the AmesPAHdbIDLSuite_Geometry representation in a structure.
AmesPAHdbIDLSuite_Geometry::Set [, Struct] [, Data=struct] [, Uids=long array (1D)]: Populates the AmesPAHdbIDLSuite_Geometry-instance.
result = AmesPAHdbIDLSuite_Geometry::Init( [Struct] [, Data=struct] [, Uids=long array (1D)]): Create an AmesPAHdbIDLSuite_Geometry-instance

Routine details

top source AmesPAHdbIDLSuite_Geometry::Description

INFORMATIVE

AmesPAHdbIDLSuite_Geometry::Description [, Str]

Class used to hold the PAH geometry data

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

Parameters

Str out optional type=string array

Ouput to Str

Examples

Create and destroy an AmesPAHdbIDLSuite_Geometry-instance:

 IDL> geo = OBJ_NEW('AmesPAHdbIDLSuite_Geometry')
 IDL> geo->Set,data
 IDL> geo->Plot
 IDL> OBJ_DESTROY,geo

Author information

Author:

Dr. Christiaan Boersma

Copyright:

BSD licensed

History:

Changes:

 05-02-2023
 Accommodate UIDs >9999 in PLOT. Christiaan Boersma.
 09-20-2022
 Use CPK codes for coloring atoms. Christiaan Boersma.
 06-22-2022
 Some simplifications STRUCTURE. Christiaan Boersma.
 06-11-2022
 Fix INERTIA computations. Christiaan Boersma.
 10-03-2021
 Added DESCRIPTION to avoid crash on calling HELP. Christiaan
 Boersma.
 29-02-2021
 Saving PNG-files now works for species with UIDs larger than 999.
 10-10-2017
 Refactored and now using LA_TRIQL and LA_TRIRED instead of TRIQL
 and TRIRED in DIAGONALIZE. Christiaan Boersma.
 09-18-2017
 Updated GETUIDSCOMPLETECHARGESET to also check equality in number
 of rings in and fixed typo in RINGS in.
 04-08-2015
 Fixed memory leak in IDL_Container; moved to IDLgrImage
 instead. Christiaan Boersma
 02-01-2015
 First version of the file. Christiaan Boersma.

Output geometry description.

top source AmesPAHdbIDLSuite_Geometry::Plot

PLOTTING

result = AmesPAHdbIDLSuite_Geometry::Plot( [UID] [, NoErase=int] [, Resolution=integer array] [, Save=int] [, Position=float array] [, Scale=float] [, Thick=float] [, RGB=int] [, Angle=flot])

Plot the chemical structure.

Return value

byte array

Parameters

UID in optional type=long

UID of the PAH to plot

Keywords

NoErase in optional type=int

Whether to erase the output before plotting

Resolution in optional type=integer array

Resolution in pixels of the output

Save in optional type=int

Wether to save the plot to file (PNG)

Position in optional type=float array

Position in normalized coordinates to place the plot

Scale in optional type=float

Scaling factor for drawing atoms

Thick in optional type=float

Thickness for drawing bonds

RGB in optional type=int

Whether to use decomposed colors

Angle in optional type=flot

Rotation angle along the z-axis

top source AmesPAHdbIDLSuite_Geometry::Structure

PLOTTING

result = AmesPAHdbIDLSuite_Geometry::Structure( [UID] [, Background=byte array] [, Save=int] [, Resolution=integer array] [, View=int] [, Axis=int array] [, Angle=flot] [, Obj=object] [, Transparent=byte array] [, Frame=float])

Render chemical structure.

Return value

byte array or IDLgrModel

Parameters

UID in optional type=long

UID of the PAH to plot

Keywords

Background in optional type=byte array

Background color

Save in optional type=int

Wether to save the plot to file (PNG)

Resolution in optional type=integer array

Resolution in pixels of the output

View in optional type=int

Whether to open an interactive display to view the structure

Axis in optional type=int array

Axis of rotation

Angle in optional type=flot

Rotation angle along the defined axis

Obj in optional type=object

Return the rendering as an IDLgrModel

Transparent in optional type=byte array

Transparent color

Frame in optional type=float

Full in optional type=int

Whether to include off-diagnonal terms

Equal in optional type=int

Whether to consider all atoms having equal masses

top source AmesPAHdbIDLSuite_Geometry::Get

SET/GET

result = AmesPAHdbIDLSuite_Geometry::Get()

Retrieves the AmesPAHdbIDLSuite_Geometry representation in a structure.

Return value

Structure

top source AmesPAHdbIDLSuite_Geometry::Set

SET/GET

AmesPAHdbIDLSuite_Geometry::Set [, Struct] [, Data=struct] [, Uids=long array (1D)]

Populates the AmesPAHdbIDLSuite_Geometry-instance.

Parameters

Struct in optional type=struct

Data structure

Keywords

Data in optional type=struct

Data structure

Uids in optional type=long array (1D)

UIDs in Data

top source AmesPAHdbIDLSuite_Geometry::Init

CLASS

result = AmesPAHdbIDLSuite_Geometry::Init( [Struct] [, Data=struct] [, Uids=long array (1D)])

Create an AmesPAHdbIDLSuite_Geometry-instance

Return value

AmesPAHdbIDLSuite_Geometry-instance

Parameters

Struct in optional type=struct

Data structure

Keywords

Data in optional type=struct

Data structure

Uids in optional type=long array (1D)

UIDs in Data

File attributes

Modification date:	Fri Oct 24 12:51:07 2025
Lines:	418
Docformat:	rst rst