OEEntropyResults

class OEEntropyResults

This class represents OEEntropyResults.

Constructors

OEEntropyResults()
OEEntropyResults(const OEEntropyResults&)

Default and copy constructors.

operator=

OEEntropyResults& operator=(const OEEntropyResults&)

Assignment operator.

GetTotalEntropy in J/(mol K).

double GetTotalEntropy() const

Returns the value of total ligand entropy.

GetConfigurationalEntropy

double GetConfigurationalEntropy() const

Returns the value of configurational entropy in J/(mol K).

GetTranslationalEntropy

double GetTranslationalEntropy() const

Returns the value of translational entropy in J/(mol K).

GetVibrationalRotationalEntropy

double GetVibrationalRotationalEntropy() const

Returns a sum of vibrational and rotational entropy in J/(mol K).

GetSolvationEntropy

double GetSolvationEntropy() const

Returns the value of solvation entropy in J/(mol K).

SetResults

void SetResults(const double* data, unsigned int nterms = 4)

Allows to set the OEEntropyResults <OESz_OEEntropyResults> object with numeric values of entropy components by passing a pointer to the array of doubles in the following order: data[0]: total entropy, data[1] = translational entropy, data[2] = rotvib entropy and data[3]: solvation entropy