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 () |
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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 () |
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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 |
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void | setTemperature (double T) throws runTimeException, IllegalDataException |
void | setPressure (double P) throws runTimeException, IllegalDataException |
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void | fillInformationBox () throws runTimeException |
Additional Inherited Members | |
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int | deltaNu |
RateConstantNVT | k |
ReactionPath | path |
int | statisticalFactor |
double | tunnelingFactor |
double | deltaUpMax |
double | deltaS0Max |
double | deltaH0K_rev =0.0 |
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
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