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| WeightedReactingSystem (String nature, double T, double stoichioNumb) throws CancelException, IllegalDataException, IOException |
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| WeightedReactingSystem (String nature, double T, double P, double stoichioNumb) throws CancelException, IllegalDataException, IOException |
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| WeightedReactingSystem (ActionOnFileRead read) throws IOException, IllegalDataException |
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double | getStoichioNumb () |
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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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| StatisticalSystem (String nature, double T) throws CancelException, IllegalDataException, IOException |
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| StatisticalSystem (String nature, double T, double P) throws CancelException, IllegalDataException, IOException |
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| StatisticalSystem (String nature, double T, ActionOnFileRead read) throws IllegalDataException, IOException |
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void | setTemperature (double T) throws IllegalDataException |
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void | setPressure (double P) throws 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 | computeUtrans () |
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void | computeUvib () throws IllegalDataException |
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void | computeUrot () |
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void | computeUtot () throws IllegalDataException |
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void | computeHtrans () |
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void | computeHvib () |
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void | computeHrot () |
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void | computeHtot () |
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void | computeZtrans () |
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void | computeZ0trans () |
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void | computeZvib () throws IllegalDataException |
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void | computeZrotWithoutSymmetryNumber () |
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void | computeZrot () |
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void | computeZtot () throws IllegalDataException |
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void | computeZ0tot () throws IllegalDataException |
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void | computeStrans () |
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void | computeS0trans () |
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void | computeSvib () |
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void | computeSrot () |
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void | computeSelec () |
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void | computeStot () |
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void | computeS0tot () |
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void | computeHt_H0 () |
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void | computeGtrans () |
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void | computeG0trans () |
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void | computeGvib () |
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void | computeGrot () |
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void | computeGelec () |
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void | computeGTot () |
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void | computeG0Tot () |
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void | statistThermCompute () throws IllegalDataException |
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double | getSTot () |
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double | getS0Tot () |
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double | getHTot () |
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double | getH0Tot () |
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double | getGTot () |
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double | getG0Tot () |
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double | getT () |
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double | getZElec () |
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double | getZVib () |
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double | getZRot () |
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double | getZTrans () |
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double | getZ0Trans () |
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double | getZTot () |
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double | getZ0Tot () |
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double | getUVib () |
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double | getURot () |
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double | getUTrans () |
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double | getUTot () |
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double | getHVib () |
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double | getHRot () |
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double | getHTrans () |
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double | getSVib () |
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double | getSRot () |
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double | getSTrans () |
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double | getS0Trans () |
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double | getSElec () |
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double | getGVib () |
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double | getGRot () |
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double | getGTrans () |
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double | getG0Trans () |
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double | getGElec () |
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| ChemicalSystem (String nature) throws CancelException, IllegalDataException, IOException |
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| ChemicalSystem (String nature, ActionOnFileRead read) throws IllegalDataException, IOException |
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void | completeProperties () |
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int | getVibFreedomDegrees () |
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int | getNbHinderedRotor () |
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int | getNbVibImg () |
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int | getNbVibReal () |
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double | get1DRotorsInertia () throws runTimeException |
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double | get2DRotorsInertia () throws runTimeException |
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double | getTStar (double E, int k, int r) throws runTimeException |
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double | getNETot (double E, double T, double P) throws runTimeException |
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double | getNETranslation (double E, double T, double P) throws runTimeException |
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double | getNEWE (double E, int k, int r) throws runTimeException |
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void | openTestReadingFile () throws IllegalDataException, IOException, CancelException |
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void | dataRead (ActionOnFileRead read, String endOfSection) throws IllegalDataException, IOException |
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void | massRead (ActionOnFileRead read) throws IllegalDataException,IOException |
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void | frequenciesRead (ActionOnFileRead read) throws IllegalDataException, IOException |
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void | scaleVibFreq () |
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void | symmetryNumberRead (ActionOnFileRead read) throws IllegalDataException, IOException |
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void | inertiaRead (ActionOnFileRead read) throws IllegalDataException, IOException |
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void | potentialEnergyRead (ActionOnFileRead read) throws IllegalDataException, IOException |
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void | electronicDegeneracyRead (ActionOnFileRead read) throws IllegalDataException, IOException |
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void | linearRead (ActionOnFileRead read) throws IllegalDataException, IOException |
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void | testCoherenceData () throws IllegalDataException |
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String | getNature () |
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void | setNature (String nature) |
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boolean | getAtomic () |
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boolean | getLinear () |
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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 | computeZPE () |
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double | getZPE () |
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int | getSymNumb () |
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void | setSymNumb (int newRotSymNumb) throws IllegalDataException |
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int | getElecDegener () |
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int | getInitialElecDegener () |
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int | getInitialSymNumb () |
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void | setSymNumbToInitialValue () |
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void | setElecDegener (int newElecDegener) throws IllegalDataException |
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void | setElecDegenerToInitialValue () |
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double | getAtomNb () |
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double | getMass () |
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void | setMass (double newMass) throws IllegalDataException |
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void | setMassToInitialValue () |
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double | getInitialMass () |
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double[] | getInertia () |
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String[] | getInertiaString () throws runTimeException |
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String[] | getInitialInertia () throws runTimeException |
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void | setInertia (double newInertia, int inertiaIndex) throws IllegalDataException |
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void | setInertiaToInitialValue () |
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double | getUp () |
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void | setUp (double newUp) throws IllegalDataException |
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void | setUpToInitialValue () |
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double | getInitialUp () |
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Complex | getVibFreqImag () |
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Complex | getUnscaledVibFreqImag () |
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Vector | getVibRealFreqInCM_1 () throws runTimeException |
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String[] | getInitialRealVib () throws runTimeException |
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void | setUnscaledVib (double newVib, int vibIndex) throws IllegalDataException |
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void | setUnscaledVibToInitialValue () |
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void | saveInputs (ActionOnFileWrite write) throws runTimeException |
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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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