OBNasaThermoData Class Reference

Thermodynamic data in old style NASA polynomial form for OBMol. More...

#include <openbabel/kinetics.h>

Inheritance diagram for OBNasaThermoData:
OBGenericData

List of all members.

Public Member Functions

 OBNasaThermoData ()
virtual OBGenericDataClone (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

Detailed Description

Thermodynamic data in old style NASA polynomial form for OBMol.

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.


Constructor & Destructor Documentation

OBNasaThermoData (  ) [inline]

Referenced by OBNasaThermoData::Clone().


Member Function Documentation

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]
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 OBDepict::DrawMolecule(), OBDescriptor::FilterCompare(), and OBDescriptor::GetValues().

virtual DataOrigin GetOrigin (  ) const [inline, virtual, inherited]

Member Data Documentation

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")

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:
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