Page 35 out of 81 total pages , Page 8 out of 15 pages in this chapter

3.14 Auxiliary Functions

3.14.1 setPAS

Usage:


#include <IntQuad.h>
void IntQuad::setPAS()

Description:

The functions setPAS is used to orient the quadrupolar interaction into it's principal axis system. All 5 spatial tensor components will be set to PAS values and the internal orientation angles set to zero.

Return Value:

None.

Example:


IntQuad Q(1.5, 3.e5, 0.2, 45.0, 45.0); // Make a quadrupolar interaction.
Q.setPAS(); // As if we used Q(1.5,3.e5,0.2,0,0)

See Also: theta, phi, orient

3.14.2 symmetric

Usage:


#include <IntQuad.h>
int IntQuad::symmetric() const

Description:

The functions symmetric is used to check if the quadrupolar interaction has any asymmetry. The function will return true if the interaction is symmetric and false if there is some asymmetry (non-zero eta value).

Return Value:

An integer

Example:


IntQuad Q(1.5, 3.e5, 0.2, 45.0, 45.0); // Make a quadrupolar interaction.
if(Q.symmetric()) cout << "Yep"; // We should get No for Q because eta=0.2)
else                               << "Nope";

See Also: eta

3.14.3 PAS

Usage:


int IntQuad::PAS) const

Description:

The function PAS is used to check if the quadrupolar interaction is oriented in its PAS or not. The function will return true if the interaction is PAS aligned and false if not).

Return Value:

An integer

Example:


IntQuad Q(1.5, 3.e5, 0.2, 45.0, 45.0); // Make a quadrupolar interaction.
if(Q.PAS()) cout << "Yep"; // We should get No for Q because neither q or f is 0)
else                               << "Nope";

See Also: eta

3.14.4 qn

Usage:


#include <IntQuad.h>
double IntQuad::qn() const

Description:

The functions qn is used to obtain the quadrupolar interaction spin quantum number. The function will return a double which will be an integer multiple of 0.5 which is not less than 1 (1.0, 1.5, 2.5, 3.0,.....).

Return Value:

A double

Example:


IntQuad Q(1.5, 3.e5, 0.2, 45.0, 45.0); // Make a quadrupolar interaction.
double HS = 2.*Q.qn()+1.; // The spin Hilbert space of Q

See Also: none

3.14.5 wQ2QCC

Usage:


#include <IntQuad.h>
friend double wQ2QCC(double wQ, double I)

Description:

The functions wQ2QCC is used to convert a quadrupolar frequency wQ for a spin with quantum number I to a quadrupolar coupling constant. The two are related in GAMMA by

Return Value:

A double

Example:


double wQ = 450.e3; // Quad. frequency of 450 kHz.
double NQCC = wQ2QCC(wQ, 1.5); // Quad. coupling if I=3/2

See Also: QCC2wQ

3.14.6 QCC2wQ

Usage:


#include <IntQuad.h>
friend double QCC2wQ(double QCC, double I)

Description:

The functions QCC2wQ is used to convert a quadrupolar coupling constant to a quadrupolar frequency. The two are related in GAMMA by

Return Value:

A double

Example:


double QCC = 450.e3; // Quad. coupling constant of 450 kHz.
double wQ = QCC2wQ(wQ, 1.5); // Quad. frequency if I=3/2

See Also: wQ2QCC



Page 35 out of 81 total pages , Page 8 out of 15 pages in this chapter

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