#include <openbabel/kinetics.h>
Inheritance diagram for OBRateData:
Public Types | |
enum | rate_type { A, n, E } |
enum | reaction_type { ARRHENIUS = 55555, LINDERMANN, TROE, SRI, THREEBODY } |
Public Member Functions | |
virtual OBGenericData * | Clone (OBBase *parent) const |
OBRateData () | |
double | GetRate (rate_type n) const |
void | SetRate (rate_type n, const double val) |
double | GetLoRate (rate_type n) const |
void | SetLoRate (rate_type n, const double val) |
double | GetTroeParam (int n) const |
void | SetTroeParams (int n, const double val) |
void | SetEfficiency (std::string id, double Eff) |
double | GetEfficiency (std::string id) |
bool | GetNextEff (std::string &id, double &Eff) |
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 |
Public Attributes | |
reaction_type | ReactionType |
Protected Attributes | |
double | Rates [3] |
double | LoRates [3] |
double | TroeParams [4] |
std::map< std::string, double > | Efficiencies |
std::string | _attr |
unsigned int | _type |
DataOrigin | _source |
The data is in a form used by CHEMKIN, at least the original free versions developed by Sandia Labs. Cantera is a GPL chemical kinetics program with similar capabilities. Used by chemkin format and cml reaction format
enum rate_type |
enum reaction_type |
OBRateData | ( | ) | [inline] |
virtual OBGenericData* Clone | ( | OBBase * | parent | ) | const [inline, virtual] |
Reimplemented from OBGenericData.
double GetRate | ( | rate_type | n | ) | const [inline] |
void SetRate | ( | rate_type | n, | |
const double | val | |||
) | [inline] |
double GetLoRate | ( | rate_type | n | ) | const [inline] |
void SetLoRate | ( | rate_type | n, | |
const double | val | |||
) | [inline] |
double GetTroeParam | ( | int | n | ) | const [inline] |
void SetTroeParams | ( | int | n, | |
const double | val | |||
) | [inline] |
void SetEfficiency | ( | std::string | id, | |
double | Eff | |||
) | [inline] |
double GetEfficiency | ( | std::string | id | ) | [inline] |
bool GetNextEff | ( | std::string & | id, | |
double & | Eff | |||
) | [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 Rates[3] [protected] |
double LoRates[3] [protected] |
double TroeParams[4] [protected] |
std::map<std::string,double> Efficiencies [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