#include <openbabel/kinetics.h>
Inheritance diagram for OBNasaThermoData:
Public Member Functions | |
| OBNasaThermoData () | |
| virtual OBGenericData * | Clone (OBBase *parent) const |
| double | GetCoeff (unsigned n) const |
| void | SetCoeff (unsigned n, const double val) |
| double | GetLoT () const |
| double | GetMidT () const |
| double | GetHiT () const |
| void | SetLoT (double val) |
| void | SetMidT (double val) |
| void | SetHiT (double val) |
| char | GetPhase () const |
| void | SetPhase (char ph) |
| void | SetAttribute (const std::string &v) |
| void | SetOrigin (const DataOrigin s) |
| virtual const std::string & | GetAttribute () const |
| unsigned int | GetDataType () const |
| virtual const std::string & | GetValue () const |
| virtual DataOrigin | GetOrigin () const |
Protected Attributes | |
| double | Coeffs [14] |
| double | LoT |
| double | MidT |
| double | HiT |
| char | phase |
| std::string | _attr |
| unsigned int | _type |
| DataOrigin | _source |
This is a venerable data format used to describe specific heats, enthalpies and entropies, particularly in the gas phase and at high temperatures. There is a standard datafile with fixed format (for punched cards!) which can be read and written to this OBMol extension using the thermo format. It is also used in chemkin format and in cmlreact format For a brief description of the meaning of the coefficients see http://www.me.berkeley.edu/gri_mech/data/nasa_plnm.html The first 7 coefficients are for the high temperature range MidT to HiT; and the second 7 are for the low temperature range LoT to MidT Note that there is a more modern NASA polynomial with more terms, which is not supported here.
| OBNasaThermoData | ( | ) | [inline] |
| virtual OBGenericData* Clone | ( | OBBase * | parent | ) | const [inline, virtual] |
Reimplemented from OBGenericData.
| double GetCoeff | ( | unsigned | n | ) | const [inline] |
| void SetCoeff | ( | unsigned | n, | |
| const double | val | |||
| ) | [inline] |
| double GetLoT | ( | ) | const [inline] |
| double GetMidT | ( | ) | const [inline] |
| double GetHiT | ( | ) | const [inline] |
| void SetLoT | ( | double | val | ) | [inline] |
| void SetMidT | ( | double | val | ) | [inline] |
| void SetHiT | ( | double | val | ) | [inline] |
| char GetPhase | ( | ) | const [inline] |
| void SetPhase | ( | char | ph | ) | [inline] |
| void SetAttribute | ( | const std::string & | v | ) | [inline, inherited] |
Set the attribute (key), which can be used to retrieve this data.
| void SetOrigin | ( | const DataOrigin | s | ) | [inline, inherited] |
Set the origin of this data, which can be used to filter the data.
| virtual const std::string& GetAttribute | ( | ) | const [inline, virtual, inherited] |
| unsigned int GetDataType | ( | ) | const [inline, inherited] |
| virtual const std::string& GetValue | ( | ) | const [inline, virtual, inherited] |
Base class returns a default value (the attribute type) but should never be called.
Reimplemented in OBCommentData, OBPairData, and OBPairTemplate.
| virtual DataOrigin GetOrigin | ( | ) | const [inline, virtual, inherited] |
double Coeffs[14] [protected] |
double LoT [protected] |
double MidT [protected] |
double HiT [protected] |
char phase [protected] |
std::string _attr [protected, inherited] |
attribute tag (e.g., "UnitCell", "Comment" or "Author")
unsigned int _type [protected, inherited] |
attribute type -- declared for each subclass
DataOrigin _source [protected, inherited] |
source of data for accounting
This file is part of the documentation for Open Babel, version 2.1.0.
1.5.2.