QxrdCalibrant Class Reference

#include <qxrdcalibrant.h>

Inheritance diagram for QxrdCalibrant:

Collaboration diagram for QxrdCalibrant:

Public Types
enum	Bravais {   Hexagonal, RHexagonal, SimpleCubic, BodyCenteredCubic,   FaceCenteredCubic, DiamondCubic }

Public Slots
QxrdCalibrantDSpacing	dSpacing (int h, int k, int l)
QxrdCalibrantDSpacings	dSpacings (double energy)
Public Slots inherited from QcepObject
virtual void	printLine (QString line)
virtual void	printMessage (QString msg, QDateTime dt=QDateTime::currentDateTime()) const
virtual void	criticalMessage (QString msg, QDateTime ts=QDateTime::currentDateTime()) const
virtual void	statusMessage (QString msg, QDateTime ts=QDateTime::currentDateTime()) const
virtual QString	settingsScript ()
QString	scriptValueLiteral (QVariant v)

Public Member Functions
	QxrdCalibrant (QcepSettingsSaverWPtr saver, QxrdExperimentWPtr exp, QxrdCalibrantLibraryWPtr lib, int index)
	~QxrdCalibrant ()
bool	isLocked ()
Public Member Functions inherited from QcepObject
	QcepObject (QString name, QcepObject *parent)
virtual	~QcepObject ()
virtual void	writeSettings (QSettings *set, QString section)
virtual void	readSettings (QSettings *set, QString section)
QString	get_Name () const
void	set_Name (QString name)

Static Public Member Functions
static QScriptValue	toScriptValue (QScriptEngine *engine, const QxrdCalibrantWPtr &cal)
static void	fromScriptValue (const QScriptValue &obj, QxrdCalibrantWPtr &cal)
Static Public Member Functions inherited from QcepObject
static int	allocatedObjects ()
static int	deletedObjects ()
static QSet< QcepObject * >	allocatedObjectsSet ()
static QString	addSlashes (QString str)

Properties
int	isUsed
int	index
int	flags
QString	description
int	symmetry
double	a
double	b
double	c
double	alpha
double	beta
double	gamma
Properties inherited from QcepObject
QString	name

Private Member Functions
QxrdCalibrantDSpacings	dSpacingsCubic (double energy)
QxrdCalibrantDSpacings	dSpacingsHexagonal (double energy)

Private Attributes
QMutex	m_Mutex
QxrdExperimentWPtr	m_Experiment
QxrdCalibrantLibraryWPtr	m_CalibrantLibrary

Detailed Description

Definition at line 17 of file qxrdcalibrant.h.

Member Enumeration Documentation

enum QxrdCalibrant::Bravais

Enumerator
Hexagonal
RHexagonal
SimpleCubic
BodyCenteredCubic
FaceCenteredCubic
DiamondCubic

Definition at line 34 of file qxrdcalibrant.h.

                {
//    Triclinic,
//    SimpleMonoclinic,
//    BaseCenteredMonoclinic,
//    SimpleOrthorhombic,
//    BaseCenteredOrthorhombic,
//    BodyCenteredOrthorhombic,
//    FaceCenteredOrthorhombic,
//    Rhombohedral,
//    SimpleTetragonal,
//    BodyCenterdTetragonal,
    Hexagonal,
    RHexagonal,
    SimpleCubic,
    BodyCenteredCubic,
    FaceCenteredCubic,
    DiamondCubic
  } Bravais;

Constructor & Destructor Documentation

QxrdCalibrant::QxrdCalibrant	(	QcepSettingsSaverWPtr	saver,
		QxrdExperimentWPtr	exp,
		QxrdCalibrantLibraryWPtr	lib,
		int	index
	)

Definition at line 12 of file qxrdcalibrant.cpp.

  : QcepObject("calibrant", NULL),
    m_Index(QcepSettingsSaverWPtr(), this, "index", index, "Calibrant Index"),
    m_IsUsed(saver, this, "isUsed", 0, "Is Calibrant used?"),
    m_Flags(saver, this, "flags", 0, "Calibrant flags"),
    m_Description(saver, this, "description", "Description", "Calibrant Description"),
    m_Symmetry(saver, this, "symmetry", 0, "Calibrant Symmetry"),
    m_A(saver, this, "a", 1, "calibrant a-axis"),
    m_B(saver, this, "b", 1, "calibrant b-axis"),
    m_C(saver, this, "c", 1, "calibrant c-axis"),
    m_Alpha(saver, this, "alpha", 90, "calibrant alpha angle (deg)"),
    m_Beta(saver, this, "beta", 90, "calibrant beta angle (deg)"),
    m_Gamma(saver, this, "gamma", 90, "calibrant gamma angle (deg)"),
    m_Experiment(exp),
    m_CalibrantLibrary(lib)
{

}

QxrdCalibrant::~QxrdCalibrant

(

)

Definition at line 31 of file qxrdcalibrant.cpp.

{

}

Member Function Documentation

QxrdCalibrantDSpacing QxrdCalibrant::dSpacing ( int  h, int  k, int  l  )

slot

Definition at line 59 of file qxrdcalibrant.cpp.

{
  return QxrdCalibrantDSpacing(get_Index(), h,k,l, 1, sqrt(h*h + k*k + l*l), 0);
}

QxrdCalibrantDSpacings QxrdCalibrant::dSpacings ( double  energy )

slot

Definition at line 80 of file qxrdcalibrant.cpp.

References BodyCenteredCubic, DiamondCubic, dSpacingsCubic(), dSpacingsHexagonal(), FaceCenteredCubic, Hexagonal, RHexagonal, and SimpleCubic.

{
  int s = get_Symmetry();

  switch (s) {

  case SimpleCubic:
  case BodyCenteredCubic:
  case FaceCenteredCubic:
  case DiamondCubic:
    return dSpacingsCubic(energy);

  case Hexagonal:
  case RHexagonal:
    return dSpacingsHexagonal(energy);

  default:
    return QxrdCalibrantDSpacings();
  }
}

Here is the call graph for this function:

QxrdCalibrantDSpacings QxrdCalibrant::dSpacingsCubic ( double  energy )

private

Definition at line 101 of file qxrdcalibrant.cpp.

References a, BodyCenteredCubic, DEBUG_CALIBRANT, DiamondCubic, FaceCenteredCubic, QxrdCalibrantQuadInt::h(), QxrdCalibrantQuadInt::k(), QxrdCalibrantQuadInt::l(), QxrdCalibrantQuadInt::n(), QcepObject::printMessage(), qcepDebug(), and SimpleCubic.

Referenced by dSpacings().

{
  int    s = get_Symmetry();
  double a = get_A();
  double lambda = (energy>100 ? 12398.4187/energy : energy);

  int mmax = 2.0*a/lambda + 1;

//  if (qcepDebug(DEBUG_CALIBRANT)) {
//    printMessage(tr("mmax = %1").arg(mmax));
//  }

  QVector<QxrdCalibrantQuadInt> ex(mmax*mmax);

  for (int h=1; h<=mmax; h++) {
    for (int k=0; k<=h; k++) {
      for (int l=0; l<=k; l++) {
        int r = h*h+k*k+l*l;

        if (r < mmax*mmax) {
          bool ok=false;

          switch (s) {
          case SimpleCubic:  // Simple cubic - all OK
            ok = true;
            break;

          case BodyCenteredCubic:  // BCC h+k+l even
            ok = ((h + k + l) % 2) == 0;
            break;

          case FaceCenteredCubic:  // FCC h,k,l all even or all odd
            {
              int n = h%2 + k%2 + l%2;
              ok = (n==0) || (n==3);
            }
            break;

          case DiamondCubic:
            {
              int nn = h%2 + k%2 + l%2;

              if (nn==0 || nn==3) { // If nn==0 - all even, nn==3 - all odd
                int n = (h + k + l);

                if (n%2 == 0) {
                  ok = (n%4 == 0);
                } else {
                  ok = true;
                }
              }
            }
            break;
          }

          if (ok) {
            if (ex[r].n() == 0) {
              ex[r] = QxrdCalibrantQuadInt(1, h,k,l);
            } else {
              ex[r].n()++;
            }
          }
        }
      }
    }
  }

  QxrdCalibrantDSpacings pts;

  for (int i=1; i<mmax*mmax; i++) {
    QxrdCalibrantQuadInt e = ex[i];
    if (e.n() > 0) {
      double d = a/sqrt(i);
      double tth = 2.0*asin(lambda/(2.0*d))*180.0/M_PI;

      if (tth <= 90) {
        pts.append(QxrdCalibrantDSpacing(get_Index(), e.h(), e.k(), e.l(), e.n(), d, tth));

        if (qcepDebug(DEBUG_CALIBRANT)) {
          printMessage(tr("%1(%2): [%3,%4,%5], d:%6, tth:%7").arg(i).arg(e.n()).arg(e.h()).arg(e.k()).arg(e.l()).arg(d).arg(tth));
        }
      }
    }
  }

  return pts;
}

Here is the call graph for this function:

Here is the caller graph for this function:

QxrdCalibrantDSpacings QxrdCalibrant::dSpacingsHexagonal ( double  energy )

private

Definition at line 194 of file qxrdcalibrant.cpp.

References a, c, Hexagonal, QxrdCalibrantDSpacings::insertUnique(), lessThan(), and RHexagonal.

Referenced by dSpacings().

{
  int    s = get_Symmetry();
  double a = get_A();
  double c = get_C();

  double lambda = (energy>100 ? 12398.4187/energy : energy);

  int hkmax = 2.0*a/lambda + 1;
  int lmax  = 2.0*c/lambda + 1;

//  if (qcepDebug(DEBUG_CALIBRANT)) {
//    printMessage(tr("mmax = %1").arg(mmax));
//  }

  QxrdCalibrantDSpacings pts;

  int lmin = 0;
  if (s == RHexagonal) {
    lmin = -lmax;
  }

  for (int l=lmin; l<=lmax+1; l++) {
    for (int k=0; k<=hkmax+1; k++) {

      int hmin=k;
      if (l<0) {
        hmin += 1;
      }

      for (int h=hmin; h<=hkmax+1; h++) {
        if (h || k || l) {
          int ok = false;

          switch (s) {
          case RHexagonal:
            ok = ((-h+k+l)%3 == 0);
            break;
          case Hexagonal:
            ok = true;
            break;
          }

          if (ok) {
            double d = 1.0/sqrt((4.0/3.0)*(h*h + h*k + k*k)/(a*a) + (l*l)/(c*c));
            double tth = 2.0*asin(lambda/(2.0*d))*180.0/M_PI;

            if (tth < 90) {
              pts.insertUnique(get_Index(), h,k,l,d,tth);
            }
          }
        }
      }
    }
  }

  qSort(pts.begin(), pts.end(), lessThan);

  return pts;
}

Here is the call graph for this function:

Here is the caller graph for this function:

void QxrdCalibrant::fromScriptValue ( const QScriptValue &  obj, QxrdCalibrantWPtr &  cal  )

static

Definition at line 46 of file qxrdcalibrant.cpp.

{
  QObject *qobj = obj.toQObject();

  if (qobj) {
    QxrdCalibrant *qcal = qobject_cast<QxrdCalibrant*>(qobj);

    if (qcal) {
      cal = QxrdCalibrantPtr(qcal);
    }
  }
}

bool QxrdCalibrant::isLocked

(

)

Definition at line 36 of file qxrdcalibrant.cpp.

{
  return (get_Flags() & 1) == 0;
}

QScriptValue QxrdCalibrant::toScriptValue ( QScriptEngine *  engine, const QxrdCalibrantWPtr &  cal  )

static

Definition at line 41 of file qxrdcalibrant.cpp.

{
  return engine->newQObject(cal.data());
}

Member Data Documentation

QxrdCalibrantLibraryWPtr QxrdCalibrant::m_CalibrantLibrary

private

Definition at line 94 of file qxrdcalibrant.h.

QxrdExperimentWPtr QxrdCalibrant::m_Experiment

private

Definition at line 93 of file qxrdcalibrant.h.

QMutex QxrdCalibrant::m_Mutex

mutableprivate

Definition at line 92 of file qxrdcalibrant.h.

Property Documentation

double QxrdCalibrant::a

readwrite

Definition at line 73 of file qxrdcalibrant.h.

Referenced by dSpacingsCubic(), and dSpacingsHexagonal().

double QxrdCalibrant::alpha

readwrite

Definition at line 82 of file qxrdcalibrant.h.

double QxrdCalibrant::b

readwrite

Definition at line 76 of file qxrdcalibrant.h.

double QxrdCalibrant::beta

readwrite

Definition at line 85 of file qxrdcalibrant.h.

double QxrdCalibrant::c

readwrite

Definition at line 79 of file qxrdcalibrant.h.

Referenced by dSpacingsHexagonal().

QString QxrdCalibrant::description

readwrite

Definition at line 67 of file qxrdcalibrant.h.

int QxrdCalibrant::flags

readwrite

Definition at line 64 of file qxrdcalibrant.h.

double QxrdCalibrant::gamma

readwrite

Definition at line 88 of file qxrdcalibrant.h.

int QxrdCalibrant::index

readwrite

Definition at line 61 of file qxrdcalibrant.h.

int QxrdCalibrant::isUsed

readwrite

Definition at line 58 of file qxrdcalibrant.h.

int QxrdCalibrant::symmetry

readwrite

Definition at line 70 of file qxrdcalibrant.h.

---

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

• qxrdcalibrant.h (Commit a65ccc9... : jennings : 2016-03-15 14:00:18 -0500)
• qxrdcalibrant.cpp (Commit a65ccc9... : jennings : 2016-03-15 14:00:18 -0500)