OBNasaThermoData Class Reference
Thermodynamic data in old style NASA polynomial form for OBMol. More...
#include <openbabel/kinetics.h>
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 |
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] |
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 Coeffs[14] [protected] |
Referenced by OBNasaThermoData::GetCoeff(), and OBNasaThermoData::SetCoeff().
double LoT [protected] |
Referenced by OBNasaThermoData::GetLoT(), and OBNasaThermoData::SetLoT().
double MidT [protected] |
Referenced by OBNasaThermoData::GetMidT(), and OBNasaThermoData::SetMidT().
double HiT [protected] |
Referenced by OBNasaThermoData::GetHiT(), and OBNasaThermoData::SetHiT().
char phase [protected] |
Referenced by OBNasaThermoData::GetPhase(), and OBNasaThermoData::SetPhase().
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:
