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