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ChemicalSystem Class Reference
Inheritance diagram for ChemicalSystem:
StatisticalSystem InertStatisticalSystem ReactingStatisticalSystem WeightedReactingSystem ReactionPathPoint

Public Member Functions

 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
 

Static Public Member Functions

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

static final String minimum = "minimum"
 
static final String saddlePoint1 = "saddlePoint1"
 
static final String pathPoint = "pathPoint"
 
static final String anyPoint = "anyPoint"
 

Protected Attributes

boolean atomic =false
 
boolean linear =false
 
double mass
 
Complex[] vibFreq
 
Complex[] unscaledVibFreq
 
double[] hrdsBarrier
 
double[] inertia
 
double up
 
int elecDegener
 
String nature
 
int symmetryNumber
 
double ZPE =Constants.nullValue
 
StringVector locatedSection = new StringVector()
 
int atomNb
 

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