OBRateData Class Reference
Holds rate constant data for OBReaction. More...
#include <openbabel/kinetics.h>
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 |
Detailed Description
Holds rate constant data for OBReaction.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
Member Enumeration Documentation
| enum rate_type |
| enum reaction_type |
Constructor & Destructor Documentation
| OBRateData | ( | ) | [inline] |
Referenced by OBRateData::Clone().
Member Function Documentation
| 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.
Referenced by OBGastChrg::AssignPartialCharges(), OBForceField::GetAtomTypes(), OBMol::GetFormula(), OBForceField::GetPartialCharges(), OBDescriptor::PredictAndSave(), and OBMol::SetFormula().
| void SetOrigin | ( | const DataOrigin | s | ) | [inline, inherited] |
Set the origin of this data, which can be used to filter the data.
Referenced by OBGastChrg::AssignPartialCharges(), OpenBabel::CalcSignedVolume(), OBMol::FindAngles(), OBMol::FindSSSR(), OBMol::FindTorsions(), OBMol::GetFormula(), OBMol::GetSSSR(), OBDescriptor::PredictAndSave(), and OBMol::SetFormula().
| virtual const std::string& GetAttribute | ( | ) | const [inline, virtual, inherited] |
- Returns:
- The attribute (key), which can be used to retrieve this data
Referenced by OBMoleculeFormat::MakeCombinedMolecule().
| unsigned int GetDataType | ( | ) | const [inline, inherited] |
- Returns:
- the data type for this object as defined in OBGenericDataType
| 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, and OBPairData.
Referenced by OBDescriptor::FilterCompare(), and OBDescriptor::GetValues().
| virtual DataOrigin GetOrigin | ( | ) | const [inline, virtual, inherited] |
Member Data Documentation
double Rates[3] [protected] |
Referenced by OBRateData::GetRate(), OBRateData::OBRateData(), and OBRateData::SetRate().
double LoRates[3] [protected] |
Referenced by OBRateData::GetLoRate(), OBRateData::OBRateData(), and OBRateData::SetLoRate().
double TroeParams[4] [protected] |
Referenced by OBRateData::GetTroeParam(), OBRateData::OBRateData(), and OBRateData::SetTroeParams().
std::map<std::string,double> Efficiencies [protected] |
Referenced by OBRateData::GetEfficiency(), OBRateData::GetNextEff(), and OBRateData::SetEfficiency().
Referenced by OBRateData::OBRateData().
std::string _attr [protected, inherited] |
attribute tag (e.g., "UnitCell", "Comment" or "Author")
Referenced by OBRotamerList::Clone(), and OBNasaThermoData::OBNasaThermoData().
unsigned int _type [protected, inherited] |
attribute type -- declared for each subclass
Referenced by OBRotamerList::Clone(), and OBNasaThermoData::OBNasaThermoData().
DataOrigin _source [protected, inherited] |
source of data for accounting
Referenced by OBChiralData::operator=(), OBTorsionData::operator=(), OBAngleData::operator=(), OBConformerData::operator=(), and OBSymmetryData::operator=().
The documentation for this class was generated from the following file:
