OBRateData Class Reference

Holds rate constant data for OBReaction. More...

#include <openbabel/kinetics.h>

Inheritance diagram for OBRateData:

List of all members.

Public Types

enum  rate_type { A, n, E }
enum  reaction_type {
  ARRHENIUS = 55555, LINDERMANN, TROE, SRI,
  THREEBODY
}

Public Member Functions

virtual OBGenericDataClone (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

Enumerator:
A 
n 
E 

Enumerator:
ARRHENIUS 
LINDERMANN 
TROE 
SRI 
THREEBODY 


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]

void SetOrigin ( const DataOrigin  s  )  [inline, inherited]

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]

std::map<std::string,double> Efficiencies [protected]

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().


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