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BiMolecularReaction Class Reference
Inheritance diagram for BiMolecularReaction:
SessionComponent

Public Member Functions

 BiMolecularReaction (double T, String kineticLevel) throws CancelException, runTimeException, IOException, IllegalDataException
 
 BiMolecularReaction (ActionOnFileRead read) throws IOException, IllegalDataException
 
void testCoherenceData () throws IllegalDataException
 
Vector getTableResults () throws runTimeException, IllegalDataException
 
Vector getTextResults () throws runTimeException, IllegalDataException
 
void saveTxtResults (ActionOnFileWrite writeResults) throws runTimeException, IllegalDataException
 
Vector getGraphicsResults (TemperatureRange temperatureRange) throws runTimeException, IllegalDataException
 
Vector getGraphicsResults (PressureRange pressureRange) throws runTimeException, IllegalDataException
 
void setTemperature (double T) throws runTimeException, IllegalDataException
 
void setPressure (double P) throws runTimeException, IllegalDataException
 
double getTemperature ()
 
void computeDeltaUp ()
 
void computeDeltaZPE ()
 
void computeDeltaS ()
 
void computeDeltaS0 ()
 
void computeDeltaH ()
 
void computeDeltaH0 ()
 
void computeDeltaG ()
 
void computeDeltaG0 ()
 
void computeDeltaUpMax ()
 
void computeDeltaZPEMax ()
 
void computeDeltaSMax ()
 
void computeDeltaS0Max ()
 
void computeDeltaHMax ()
 
void computeDeltaH0Max ()
 
void computeDeltaGMax ()
 
void computeDeltaG0Max ()
 
void save (ActionOnFileWrite write) throws IOException
 
void load (ActionOnFileRead read) throws IOException, IllegalDataException
 
String getTitle ()
 
- Public Member Functions inherited from ElementaryReaction
void wignerTunnel (double T)
 
void eckartTunnel (double T) throws IllegalDataException
 
double getTunnelingFactor ()
 
double getDeltaUpMax ()
 
double getDeltaZPEMax ()
 
double getDeltaSMax ()
 
double getDeltaS0Max ()
 
double getDeltaHMax ()
 
double getDeltaH0Max ()
 
double getDeltaGMax ()
 
double getDeltaG0Max ()
 
void computeDeltaPropertiesMax ()
 
abstract void computeDeltaUpMax ()
 
abstract void computeDeltaZPEMax ()
 
abstract void computeDeltaG0Max ()
 
abstract void computeDeltaS0Max ()
 
abstract void computeDeltaH0Max ()
 
abstract void computeDeltaGMax ()
 
abstract void computeDeltaHMax ()
 
abstract void computeDeltaSMax ()
 
double getDeltaH0K_rev ()
 
int getDeltaNu ()
 
RateConstantNVT getRateConstant ()
 
void save (ActionOnFileWrite write) throws IOException
 
void load (ActionOnFileRead read) throws IOException, IllegalDataException
 
ReactionPath getPath ()
 
int getStatisticalFactor ()
 
void fillInformationBox () throws runTimeException
 
void setStatisticalFactor (int statisticalFactor) throws runTimeException, IllegalDataException
 
abstract String getTitle ()
 
- Public Member Functions inherited from Reaction
double getDeltaS ()
 
double getDeltaS0 ()
 
double getDeltaH ()
 
double getDeltaH0 ()
 
double getDeltaZPE ()
 
double getDeltaG ()
 
double getDeltaG0 ()
 
double getTemperature ()
 
double getPressure ()
 
double getDeltaUp ()
 
void computeDeltaProperties ()
 
abstract void computeDeltaG0 ()
 
abstract void computeDeltaS0 ()
 
abstract void computeDeltaH0 ()
 
abstract void computeDeltaG ()
 
abstract void computeDeltaUp ()
 
abstract void computeDeltaH ()
 
abstract void computeDeltaS ()
 
abstract void computeDeltaZPE ()
 
abstract void setTemperature (double T) throws runTimeException, IllegalDataException
 
abstract void setPressure (double P) throws runTimeException, IllegalDataException
 
void save (ActionOnFileWrite write) throws IOException
 
void load (ActionOnFileRead read) throws IOException, IllegalDataException
 
- Public Member Functions inherited from ToEquilibrium
void setTemperature (double T) throws runTimeException, IllegalDataException
 
void setPressure (double P) throws runTimeException, IllegalDataException
 
- Public Member Functions inherited from SessionComponent
void fillInformationBox () throws runTimeException
 

Additional Inherited Members

- Protected Attributes inherited from ElementaryReaction
int deltaNu
 
RateConstantNVT k
 
ReactionPath path
 
int statisticalFactor
 
double tunnelingFactor
 
double deltaUpMax
 
double deltaS0Max
 
double deltaH0K_rev =0.0
 

Constructor & Destructor Documentation

BiMolecularReaction.BiMolecularReaction ( double  T,
String  kineticLevel 
) throws CancelException, runTimeException, IOException, IllegalDataException

C O N S T R U C T O R 1

BiMolecularReaction.BiMolecularReaction ( ActionOnFileRead  read) throws IOException, IllegalDataException

C O N S T R U C T O R 2

Member Function Documentation

void BiMolecularReaction.computeDeltaG0Max ( )

computes the deltaG0Max for the bimolecular equilibrium: A+ B <=> TS

void BiMolecularReaction.computeDeltaGMax ( )

computes the deltaGMax for the bimolecular equilibrium: A+ B <=> TS

void BiMolecularReaction.computeDeltaH0Max ( )

computes the deltaH0Max for the bimolecular equilibrium: A+ B <=> TS

void BiMolecularReaction.computeDeltaHMax ( )

computes the deltaHMax for the bimolecular equilibrium: A+ B <=> TS

void BiMolecularReaction.computeDeltaS0Max ( )

computes the deltaS0MAX for the bimolecular equilibrium: A+ B <=> TS

void BiMolecularReaction.computeDeltaSMax ( )

computes the deltaSMAX for the bimolecular equilibrium: A+ B <=> TS

void BiMolecularReaction.computeDeltaZPEMax ( )

computes the deltaZPEMax for the bimolecular equilibrium: A+ B <=> TS

void BiMolecularReaction.save ( ActionOnFileWrite  write) throws IOException

2 methods (read, write) to save on file (or load from file)

void BiMolecularReaction.saveTxtResults ( ActionOnFileWrite  writeResults) throws runTimeException, IllegalDataException

similar to getTextResults, except the output format is appropriate to put results to text file instead of screen

Implements SessionComponent.

void BiMolecularReaction.testCoherenceData ( ) throws IllegalDataException

check that reactants and TS (and path points) are compatible points

compare masses

check that the number of frequencies for each point is compatible with the reactants frequencies depending on linearity of r1, R2 and TS (path point), and atomic property, the formula is freqNb(TS) = freqNb(R1+R2) + 6 + [testLinear(TS) - (testLinear(R1) + testLinear(R2)) ] with testLinear = 1 if linear, testLinear=0 if non-linear, testLinear=3 if atomic


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