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ReactionPathPoint Class Reference
Inheritance diagram for ReactionPathPoint:
ReactingStatisticalSystem StatisticalSystem ChemicalSystem

Public Member Functions

 ReactionPathPoint (String nature, double T, ActionOnFileRead read, double reactionCoordinate) throws IllegalDataException, IOException
 
 ReactionPathPoint (ActionOnFileRead read) throws IOException, IllegalDataException
 
double getReactionCoordinate ()
 
void save (ActionOnFileWrite write) throws IOException
 
void load (ActionOnFileRead read) throws IOException, IllegalDataException
 
- Public Member Functions inherited from ReactingStatisticalSystem
 ReactingStatisticalSystem (String nature, double T) throws CancelException, IllegalDataException, IOException
 
 ReactingStatisticalSystem (String nature, double T, ActionOnFileRead read) throws IllegalDataException, IOException
 
 ReactingStatisticalSystem (ActionOnFileRead read) throws IOException, IllegalDataException
 
void computeZrot ()
 
double get1DRotorsQ () throws runTimeException
 
double get2DRotorsQ () throws runTimeException
 
double getVibQ () throws runTimeException
 
- Public Member Functions inherited from StatisticalSystem
 StatisticalSystem (String nature, double T) throws CancelException, IllegalDataException, IOException
 
 StatisticalSystem (String nature, double T, double P) throws CancelException, IllegalDataException, IOException
 
 StatisticalSystem (String nature, double T, ActionOnFileRead read) throws IllegalDataException, IOException
 
void setTemperature (double T) throws IllegalDataException
 
void setPressure (double P) throws IllegalDataException
 
void save (ActionOnFileWrite write) throws IOException
 
void load (ActionOnFileRead read) throws IOException, IllegalDataException
 
void computeUtrans ()
 
void computeUvib () throws IllegalDataException
 
void computeUrot ()
 
void computeUtot () throws IllegalDataException
 
void computeHtrans ()
 
void computeHvib ()
 
void computeHrot ()
 
void computeHtot ()
 
void computeZtrans ()
 
void computeZ0trans ()
 
void computeZvib () throws IllegalDataException
 
void computeZrotWithoutSymmetryNumber ()
 
void computeZrot ()
 
void computeZtot () throws IllegalDataException
 
void computeZ0tot () throws IllegalDataException
 
void computeStrans ()
 
void computeS0trans ()
 
void computeSvib ()
 
void computeSrot ()
 
void computeSelec ()
 
void computeStot ()
 
void computeS0tot ()
 
void computeHt_H0 ()
 
void computeGtrans ()
 
void computeG0trans ()
 
void computeGvib ()
 
void computeGrot ()
 
void computeGelec ()
 
void computeGTot ()
 
void computeG0Tot ()
 
void statistThermCompute () throws IllegalDataException
 
double getSTot ()
 
double getS0Tot ()
 
double getHTot ()
 
double getH0Tot ()
 
double getGTot ()
 
double getG0Tot ()
 
double getT ()
 
double getZElec ()
 
double getZVib ()
 
double getZRot ()
 
double getZTrans ()
 
double getZ0Trans ()
 
double getZTot ()
 
double getZ0Tot ()
 
double getUVib ()
 
double getURot ()
 
double getUTrans ()
 
double getUTot ()
 
double getHVib ()
 
double getHRot ()
 
double getHTrans ()
 
double getSVib ()
 
double getSRot ()
 
double getSTrans ()
 
double getS0Trans ()
 
double getSElec ()
 
double getGVib ()
 
double getGRot ()
 
double getGTrans ()
 
double getG0Trans ()
 
double getGElec ()
 
- Public Member Functions inherited from ChemicalSystem
 ChemicalSystem (String nature) throws CancelException, IllegalDataException, IOException
 
 ChemicalSystem (String nature, ActionOnFileRead read) throws IllegalDataException, IOException
 
void completeProperties ()
 
int getVibFreedomDegrees ()
 
int getNbHinderedRotor ()
 
int getNbVibImg ()
 
int getNbVibReal ()
 
double get1DRotorsInertia () throws runTimeException
 
double get2DRotorsInertia () throws runTimeException
 
double getTStar (double E, int k, int r) throws runTimeException
 
double getNETot (double E, double T, double P) throws runTimeException
 
double getNETranslation (double E, double T, double P) throws runTimeException
 
double getNEWE (double E, int k, int r) throws runTimeException
 
void openTestReadingFile () throws IllegalDataException, IOException, CancelException
 
void dataRead (ActionOnFileRead read, String endOfSection) throws IllegalDataException, IOException
 
void massRead (ActionOnFileRead read) throws IllegalDataException,IOException
 
void frequenciesRead (ActionOnFileRead read) throws IllegalDataException, IOException
 
void scaleVibFreq ()
 
void symmetryNumberRead (ActionOnFileRead read) throws IllegalDataException, IOException
 
void inertiaRead (ActionOnFileRead read) throws IllegalDataException, IOException
 
void potentialEnergyRead (ActionOnFileRead read) throws IllegalDataException, IOException
 
void electronicDegeneracyRead (ActionOnFileRead read) throws IllegalDataException, IOException
 
void linearRead (ActionOnFileRead read) throws IllegalDataException, IOException
 
void testCoherenceData () throws IllegalDataException
 
String getNature ()
 
void setNature (String nature)
 
boolean getAtomic ()
 
boolean getLinear ()
 
void save (ActionOnFileWrite write) throws IOException
 
void load (ActionOnFileRead read) throws IOException, IllegalDataException
 
void computeZPE ()
 
double getZPE ()
 
int getSymNumb ()
 
void setSymNumb (int newRotSymNumb) throws IllegalDataException
 
int getElecDegener ()
 
int getInitialElecDegener ()
 
int getInitialSymNumb ()
 
void setSymNumbToInitialValue ()
 
void setElecDegener (int newElecDegener) throws IllegalDataException
 
void setElecDegenerToInitialValue ()
 
double getAtomNb ()
 
double getMass ()
 
void setMass (double newMass) throws IllegalDataException
 
void setMassToInitialValue ()
 
double getInitialMass ()
 
double[] getInertia ()
 
String[] getInertiaString () throws runTimeException
 
String[] getInitialInertia () throws runTimeException
 
void setInertia (double newInertia, int inertiaIndex) throws IllegalDataException
 
void setInertiaToInitialValue ()
 
double getUp ()
 
void setUp (double newUp) throws IllegalDataException
 
void setUpToInitialValue ()
 
double getInitialUp ()
 
Complex getVibFreqImag ()
 
Complex getUnscaledVibFreqImag ()
 
Vector getVibRealFreqInCM_1 () throws runTimeException
 
String[] getInitialRealVib () throws runTimeException
 
void setUnscaledVib (double newVib, int vibIndex) throws IllegalDataException
 
void setUnscaledVibToInitialValue ()
 
void saveInputs (ActionOnFileWrite write) throws runTimeException
 
- Public Member Functions inherited from ToEquilibrium
void setTemperature (double T) throws runTimeException, IllegalDataException
 
void setPressure (double P) throws runTimeException, IllegalDataException
 

Additional Inherited Members

- Static Public Member Functions inherited from ChemicalSystem
static void kinpFromNwc (ActionOnFileRead read, ActionOnFileWrite write) throws IllegalDataException, IOException
 
static void kinpFromGms2012 (ActionOnFileRead read, ActionOnFileWrite write) throws IllegalDataException, IOException
 
static void kinpFromG09 (ActionOnFileRead read, ActionOnFileWrite write) throws IllegalDataException, IOException
 
- Static Public Attributes inherited from ChemicalSystem
static final String minimum = "minimum"
 
static final String saddlePoint1 = "saddlePoint1"
 
static final String pathPoint = "pathPoint"
 
static final String anyPoint = "anyPoint"
 
- Protected Attributes inherited from StatisticalSystem
double uTrans
 
double hTrans
 
double gTrans
 
double zElec
 
double sTrans
 
double hT_h0
 
double gTot
 
double T
 
double P
 

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