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ObjCryst Namespace Reference

The namespace which includes all objects (crystallographic and algorithmic) in ObjCryst++. More...


Compounds

class  AsymmetricUnit
 The basic description of spacegroup asymmetric unit. More...

class  Atom
 The basic atom scatterer, in a crystal. More...

struct  BumpMergePar
 Storage for anti-bump/merge parameters. More...

class  Crystal
 Crystal class: Unit cell, spacegroup, scatterers. More...

struct  Neighbour
 Interatomic distance for a given neighbour. More...

struct  NeighbourHood
 Table of neighbours for a given unique atom. More...

class  DiffractionDataSingleCrystal
 DiffractionData object for Single Crystal analysis. More...

class  MonteCarloObj
 Base object for Monte-Carlo Global Optimization methods. More...

class  ObjRegistry
 Object Registry. More...

class  GlobalScatteringPower
 Global Scattering Power. Used to approximate the scattering power of a multi-atom ZScatterer (polyhedron,...) to an isotropic scattering power. More...

struct  LogLikelihoodStats
 Statistics about each object contributing to the overall Log(likelihood). More...

class  LorentzCorr
 Lorentz Correction. More...

struct  FlipGroup
 When 3(A1..1n) or more atoms are connected to a same atom A, it defines a 'flip' group, where it is possible to rotate bonds to their symmetric with respect to one plane defined by atoms Ai-A-Aj. More...

class  MolAtom
 MolAtom : atom inside a Molecule. More...

class  MolBond
 Bond between two atoms, also a restraint on the associated bond length. More...

class  MolBondAngle
 Bond angle restraint between 3 atoms. More...

class  MolDihedralAngle
 Dihedral angle restraint between 4 atoms. More...

class  Molecule
 Molecule : class for complex scatterer descriptions using cartesian coordinates with bond length/angle restraints, and moves either of individual atoms or using torsion bonds. More...

class  MolRing
 Ring class. More...

class  ObjCrystException
 Exception class for ObjCryst++ library. More...

class  OptimizationObj
 Base object for Optimization methods. More...

class  PolarizationCorr
 Polarization Correction. More...

class  PowderPattern
 Powder pattern class, with an observed pattern and several calculated components to modelize the pattern. More...

class  PowderPatternBackground
 Phase to compute a background contribution to a powder pattern using an interpolation. Currently only linear interpolation is available. (in the works: cubic spline interpolation background). More...

class  PowderPatternComponent
 Generic class to compute components (eg the contribution of a given phase, or background) of a powder pattern. This is an abstract base class. More...

class  PowderPatternDiffraction
 Class to compute the contribution to a powder pattern from a crystalline phase. More...

class  PowderSlitApertureCorr
 Slit aperture correction (for powder). More...

class  Quaternion
 A quaternion class, used to represent the orientation of the molecule. More...

struct  RotorGroup
 Defines a group of atoms which can be rotated around an axis defined by two other atoms. More...

class  Radiation
 Class to define the radiation (type, monochromaticity, wavelength(s)) of an experiment. More...

class  RefinableObj
 Generic Refinable Object. More...

class  RefinableObjClock
 We need to record exactly when refinable objects have been modified for the last time (to avoid re-computation), and to do that we need a precise time. More...

class  RefinablePar
 Generic class for parameters of refinable objects. More...

class  RefObjOpt
 Base class for options. More...

class  RefObjOption
 Class for options of RefinableObj, templated so that we can warn the object that something has been changed. More...

class  RefParType
 class of refinable parameter types. More...

class  Restraint
 Restraint: generic class for a restraint of a given model. More...

class  Scatterer
 Generic type of scatterer: can be an atom, or a more complex assembly of atoms. More...

struct  ScatteringComponent
 A scattering position in a crystal, associated with the corresponding occupancy and a pointer to the ScatteringPower. Also given is the. More...

class  ScatteringComponentList
 list of scattering positions in a crystal, associated with the corresponding occupancy and a pointer to the ScatteringPower. More...

class  ScatteringCorr
 Base class to compute all kind of corrections to intensities: Lorentz, Polar, absorption, texcture, extinction, etc... More...

class  ScatteringData
 Class to compute structure factors for a set of reflections and a Crystal. More...

class  ScatteringPower
 Abstract Base Class to describe the scattering power of any Scatterer component in a crystal. More...

class  ScatteringPowerAtom
 The Scattering Power for an Atom. More...

class  ScatteringPowerSphere
 \ brief ScatteringPower for a spherical particule More...

class  SpaceGroup
 The crystallographic space group, and the cell choice. More...

class  SymmetricPairCompare
 Class to compare pairs of objects, with the two objects playing a symmetric role. More...

class  TextureMarchDollase
 Texture correction using the March-Dollase model. More...

struct  TexturePhaseMarchDollase
 One texture phase for the March-Dollase model. More...

class  UnitCell
 Unit Cell class: Unit cell with spacegroup information. More...

class  WXAtom
 wxCryst class for Atoms More...

class  WXCRYST_ID
 Class to automatically assign a unique wxID to each window. More...

class  WXCrystal
 wxCryst class for Crystals More...

class  WXCrystMenuBar
 Our own local menu bar, using buttons and Popup menus. More...

class  WXCrystObj
 Base class for all displayed ObjCryst objects (with a title, and a sizer to stack objects). More...

class  WXCrystObjBasic
 Abstract base class for all objects in wxCryst. More...

class  WXCrystObjBasicList
 A List of WXCrystObjBasic. More...

class  WXDiffractionSingleCrystal
 WX Class for DiffractionDataSingleCrystal objects. More...

class  WXField
 This is the abstract base class for all fields, wether they contain a floating-point parameter, or a string,... More...

class  WXFieldChoice
 Class to pick one choice... More...

class  WXFieldName
 A field with the name of a WXCrystObj. More...

class  WXFieldOption
 WX representation of a RefObj option. This displays the names of the different choices. More...

class  WXFieldPar
 A field for a parameter. More...

class  WXFieldParBase
 A field for a parameter. More...

class  WXFieldRefPar
 A field for a RefinablePar. More...

class  WXFieldString
 A field which directly links to a string. More...

class  WXGlobalOptimRunThread
 Class for a GlobalOptimization thread. More...

class  WXMolAtom
 wx class for MolAtom objects More...

class  WXMolBond
 wx class for MolBond objects More...

class  WXMolBondAngle
 wx class for MolBondAngle objects More...

class  WXMolDihedralAngle
 wx class for MolDihedralAngle objects More...

class  WXMolecule
 wxCryst class for Molecule objects More...

class  WXMonteCarloObj
 Class for Graphical interface to Monte-Carlo objects (Simulated Annealing, Parallel Tempering). More...

class  WXOptimizationObj
 WX Class for a Global Optimization objects. More...

class  WXPowderPattern
 WX Class for PowderPattern objects. More...

class  WXPowderPatternBackground
 Class to display a Powder Pattern Background. More...

class  WXPowderPatternDiffraction
 Class to display a Powder Pattern for a crystalline phase. More...

class  WXPowderPatternGraph
 Class to display a Powder Pattern (calc,obs) in a graphic window. More...

class  WXRadiation
 WX Class for Radiation. More...

class  WXRefinableObj
 The base wxCryst class for all RefinableObj objects. More...

class  WXRegistry
 This displays all components of a ObjCryst++ Registry. More...

class  WXScatterer
 base wxCryst class for Scatterers More...

class  WXScatteringPowerAtom
 wxCryst class for ScatteringPowerAtom More...

class  WXScatteringPowerSphere
 wxCryst class for ScatteringPowerSphere More...

class  WXTextureMarchDollase
 Class to display the Preferred Orientation Correction using the March-Dollase parametrization. More...

class  WXTexturePhaseMarchDollase
 Class to display one Preferred Orientation phase using the March-Dollase parametrization. More...

class  WXZScatterer
 wxCryst class for ZScatterer objects More...

class  XMLCrystTag
 class to input or output a well-formatted xml beginning or ending tag. More...

class  ZAtom
 Class for individual atoms in a ZScatterer Object. More...

class  ZMoveMinimizer
 Class to minimize conformation changes for random moves. Very experimental !!! More...

class  ZPolyhedron
 ZPolyhedron: a Scatterer to describe polyhedras such as octahedron, tetrahedron, square plane, etc... More...

class  ZScatterer
 ZScatterer: the basic type of complex scatterers, where atom positions are defined using a standard "Z-Matrix" description. More...


Enumerations

enum  RadiationType
 Type of radiation used. More...

enum  SampleType
 Sample type (not used yet).

enum  WavelengthType
 Incident beam characteristics : monochromatic, X-Ray tube with Alpha1 and alpha2, MAD (a few wavelengths-UNUSED YET), DAFS (continuous wavelength range-UNUSED YET) LAUE (UNUSED YET).

enum  ReflectionProfileType
 Profile type for powder (could it be used fopr single crystals on 2D detectors ?).

enum  AnnealingSchedule
 Annealing schedule type. More...

enum  GlobalOptimType
 Global optimization type. More...

enum  RefParDerivStepModel
 How do we compute steps h for numerical derivative calculation : d=f(x+h)-f(x-h)/h/2 either h is fixed (absolute), or relative h=x*derivFactor.


Functions

void ObjCrystInformUserStdOut (const string &)
 Print some information for the user during long processes.

void RealGeomStructFactor (const REAL x, const REAL y, const REAL z, const CrystVector_REAL &h, const CrystVector_REAL &k, const CrystVector_REAL &l, CrystVector_REAL &rsf)
void ImagGeomStructFactor (const REAL x, const REAL y, const REAL z, const CrystVector_REAL &h, const CrystVector_REAL &k, const CrystVector_REAL &l, CrystVector_REAL &rsf)
void RealGeomStructFactor_1 (const REAL x, const REAL y, const REAL z, const CrystVector_REAL &h, const CrystVector_REAL &k, const CrystVector_REAL &l, CrystVector_REAL &rsf)
void RealGeomStructFactor_2 (const REAL x, const REAL y, const REAL z, const CrystVector_REAL &h, const CrystVector_REAL &k, const CrystVector_REAL &l, CrystVector_REAL &rsf)
void RealGeomStructFactor_67 (const REAL x, const REAL y, const REAL z, const CrystVector_REAL &h, const CrystVector_REAL &k, const CrystVector_REAL &l, CrystVector_REAL &rsf)
void RealGeomStructFactor_67ba_c (const REAL x, const REAL y, const REAL z, const CrystVector_REAL &h, const CrystVector_REAL &k, const CrystVector_REAL &l, CrystVector_REAL &rsf)
void RealGeomStructFactor_67cab (const REAL x, const REAL y, const REAL z, const CrystVector_REAL &h, const CrystVector_REAL &k, const CrystVector_REAL &l, CrystVector_REAL &rsf)
void RealGeomStructFactor_67_cba (const REAL x, const REAL y, const REAL z, const CrystVector_REAL &h, const CrystVector_REAL &k, const CrystVector_REAL &l, CrystVector_REAL &rsf)
void RealGeomStructFactor_67bca (const REAL x, const REAL y, const REAL z, const CrystVector_REAL &h, const CrystVector_REAL &k, const CrystVector_REAL &l, CrystVector_REAL &rsf)
void RealGeomStructFactor_67a_cb (const REAL x, const REAL y, const REAL z, const CrystVector_REAL &h, const CrystVector_REAL &k, const CrystVector_REAL &l, CrystVector_REAL &rsf)
void RealGeomStructFactor_97 (const REAL x, const REAL y, const REAL z, const CrystVector_REAL &h, const CrystVector_REAL &k, const CrystVector_REAL &l, CrystVector_REAL &rsf)
void RealGeomStructFactor_230 (const REAL x, const REAL y, const REAL z, const CrystVector_REAL &h, const CrystVector_REAL &k, const CrystVector_REAL &l, CrystVector_REAL &rsf)
void ImagGeomStructFactor_centro (const REAL x, const REAL y, const REAL z, const CrystVector_REAL &h, const CrystVector_REAL &k, const CrystVector_REAL &l, CrystVector_REAL &isf)
void ImagGeomStructFactor_1 (const REAL x, const REAL y, const REAL z, const CrystVector_REAL &h, const CrystVector_REAL &k, const CrystVector_REAL &l, CrystVector_REAL &isf)
void ImagGeomStructFactor_2 (const REAL x, const REAL y, const REAL z, const CrystVector_REAL &h, const CrystVector_REAL &k, const CrystVector_REAL &l, CrystVector_REAL &isf)
void ImagGeomStructFactor_67 (const REAL x, const REAL y, const REAL z, const CrystVector_REAL &h, const CrystVector_REAL &k, const CrystVector_REAL &l, CrystVector_REAL &isf)
void ImagGeomStructFactor_67ba_c (const REAL x, const REAL y, const REAL z, const CrystVector_REAL &h, const CrystVector_REAL &k, const CrystVector_REAL &l, CrystVector_REAL &rsf)
void ImagGeomStructFactor_67cab (const REAL x, const REAL y, const REAL z, const CrystVector_REAL &h, const CrystVector_REAL &k, const CrystVector_REAL &l, CrystVector_REAL &rsf)
void ImagGeomStructFactor_67_cba (const REAL x, const REAL y, const REAL z, const CrystVector_REAL &h, const CrystVector_REAL &k, const CrystVector_REAL &l, CrystVector_REAL &rsf)
void ImagGeomStructFactor_67bca (const REAL x, const REAL y, const REAL z, const CrystVector_REAL &h, const CrystVector_REAL &k, const CrystVector_REAL &l, CrystVector_REAL &rsf)
void ImagGeomStructFactor_67a_cb (const REAL x, const REAL y, const REAL z, const CrystVector_REAL &h, const CrystVector_REAL &k, const CrystVector_REAL &l, CrystVector_REAL &rsf)
void ImagGeomStructFactor_97 (const REAL x, const REAL y, const REAL z, const CrystVector_REAL &h, const CrystVector_REAL &k, const CrystVector_REAL &l, CrystVector_REAL &isf)
void ImagGeomStructFactor_230 (const REAL x, const REAL y, const REAL z, const CrystVector_REAL &h, const CrystVector_REAL &k, const CrystVector_REAL &l, CrystVector_REAL &isf)
void XMLCrystFileSaveGlobal (const string &filename)
 Save all Objcryst++ objects.

ObjRegistry< XMLCrystTagXMLCrystFileLoadObjectList (const string &filename)
 Get the list (tags) of ObjCryst objects in a file.

template<class T> void XMLCrystFileLoadObject (const string &file, const string &tagName, const string &name, T *obj)
 Load an object from a file, identifying it from its tag.

void XMLCrystFileLoadAllObject (const string &file)
 Load all 'top' objects from a file (Crystal, PowderPattern, DiffDataSingleCrystal and GlobalOptimObj objects). All objects are directly allocated, and can be accessed through their respective global registry (eg gCrystalRegistry fro a Crysta, etc...).

REAL GetBondLength (const MolAtom &, const MolAtom &)
 Get The Bond Length between two atoms.

REAL GetBondAngle (const MolAtom &, const MolAtom &, const MolAtom &)
 Get The Bond Angle of 3 atoms.

REAL GetDihedralAngle (const MolAtom &, const MolAtom &, const MolAtom &, const MolAtom &)
 Get The dihedral angle defined by 4 atoms.

CrystVector_REAL PowderProfileGauss (const CrystVector_REAL theta, const REAL fwhm, const REAL asymmetryPar=1.)
 Gaussian, normalized (ie integral is equal to 1), as a function of theta and of the FWHM.

CrystVector_REAL PowderProfileLorentz (const CrystVector_REAL theta, const REAL fwhm, const REAL asymmetryPar=1.)
 Lorentzian, normalized (ie integral is equal to 1), as a function of theta and of the FWHM.

ostream & operator<< (ostream &, const XMLCrystTag &)
 Output an XMLCrystTag to a stream.

istream & operator>> (istream &, XMLCrystTag &)
 Input an XMLCrystTag from a stream.

template<class T> void RefObjRegisterRecursive (T &obj, ObjRegistry< T > &reg)
 Register a new object in a registry, and recursively include all included (sub)objects.

void GetSubRefObjListClockRecursive (ObjRegistry< RefinableObj > &reg, RefinableObjClock &clock)
 Get the last time any object was added in the recursive list of objects.

void GetRefParListClockRecursive (ObjRegistry< RefinableObj > &reg, RefinableObjClock &clock)
 Get the last time any RefinablePar was added in a recursive list of objects.

void WXCrystValidateAllUserInput ()
 This function validates all user input (in a WXField) not yet taken into account, if needs be.

template<class T> T * WXDialogChooseFromRegistry (ObjRegistry< T > &reg, wxWindow *parent, const string &message, int &)
 This function allows to pick up one object in a registry.

template<class T> const T * WXDialogChooseFromRegistry (const ObjRegistry< T > &reg, wxWindow *parent, const string &message, int &)
 This function allows to pick up one object in a registry.


Variables

ObjRegistry< CrystalgCrystalRegistry
 Global registry for all Crystal objects.

ObjRegistry< DiffractionDataSingleCrystalgDiffractionDataSingleCrystalRegistry
 Global registry for all PowderPattern objects.

void(* fpObjCrystInformUser )(const string &)
 Pointer to a function for passing info to the user during or after long/important processes (use scarcely!).

ObjRegistry< PowderPatternComponentgPowderPatternComponentRegistry
 Global registry for all PowderPatternComponent objects.

ObjRegistry< PowderPatterngPowderPatternRegistry
 Global registry for all PowderPattern objects.

ObjRegistry< ScatterergScattererRegistry
 Global registry for all Scatterer objects.

ObjRegistry< ScatteringPowergScatteringPowerRegistry
 Global registry for all ScatteringPower objects.

ObjRegistry< ScatteringPowerAtomgScatteringPowerAtomRegistry
 Global registry for all ScatteringPowerAtom objects.

ObjRegistry< OptimizationObjgOptimizationObjRegistry
 Global Registry for all OptimizationObj.

const RefParTypegpRefParTypeObjCryst
 Top RefParType for the ObjCryst++ library.

ObjRegistry< RefinableObjgRefinableObjRegistry
 Global Registry for all RefinableObj.

ObjRegistry< RefinableObjgTopRefinableObjRegistry
 This is a special registry for 'top' object for an optimization.


Detailed Description

The namespace which includes all objects (crystallographic and algorithmic) in ObjCryst++.

Note:
It may be a good idea to separate in 3 namespaces for ObjCryst, WXObjCryst, and RefinableObj


Enumeration Type Documentation

enum ObjCryst::AnnealingSchedule
 

Annealing schedule type.

Used to determine the variation of the temperature and the mutation amplitude

With A=Temperature or A=MutationAMplitude, and the corresponding , min and max values supplied (the latter is ignored for constant, Cauchy and Boltzmann), with 'step' being the current step, and NbStep the total number of steps. (In the Parallel Tempering algorithm, a 'step' denotes one of the parallel refinement).

For the 'smart' schedule, it is only supported so far for the mutation amplitude: it is modulated so that for each temperature between 30 and 70% of trial configurations are accepted, within the limits for the mutation.

enum ObjCryst::GlobalOptimType
 

Global optimization type.

Eventually it would be better to build a base Global Optimization (or even Optimization) object, and to derive it in different classes for Simulated Annealing, Parallel Tempering, Genetic Algorithm,...

enum ObjCryst::RadiationType
 

Type of radiation used.

Only neutrons and X-Rays are used so far, electrons would require a very different treatment.


Function Documentation

void ImagGeomStructFactor const REAL    x,
const REAL    y,
const REAL    z,
const CrystVector_REAL &    h,
const CrystVector_REAL &    k,
const CrystVector_REAL &    l,
CrystVector_REAL &    rsf
 

Deprecated:

void ImagGeomStructFactor_1 const REAL    x,
const REAL    y,
const REAL    z,
const CrystVector_REAL &    h,
const CrystVector_REAL &    k,
const CrystVector_REAL &    l,
CrystVector_REAL &    isf
 

Deprecated:

void ImagGeomStructFactor_2 const REAL    x,
const REAL    y,
const REAL    z,
const CrystVector_REAL &    h,
const CrystVector_REAL &    k,
const CrystVector_REAL &    l,
CrystVector_REAL &    isf
 

Deprecated:

void ImagGeomStructFactor_230 const REAL    x,
const REAL    y,
const REAL    z,
const CrystVector_REAL &    h,
const CrystVector_REAL &    k,
const CrystVector_REAL &    l,
CrystVector_REAL &    isf
 

Deprecated:

void ImagGeomStructFactor_67 const REAL    x,
const REAL    y,
const REAL    z,
const CrystVector_REAL &    h,
const CrystVector_REAL &    k,
const CrystVector_REAL &    l,
CrystVector_REAL &    isf
 

Deprecated:

void ImagGeomStructFactor_67_cba const REAL    x,
const REAL    y,
const REAL    z,
const CrystVector_REAL &    h,
const CrystVector_REAL &    k,
const CrystVector_REAL &    l,
CrystVector_REAL &    rsf
 

Deprecated:

void ImagGeomStructFactor_67a_cb const REAL    x,
const REAL    y,
const REAL    z,
const CrystVector_REAL &    h,
const CrystVector_REAL &    k,
const CrystVector_REAL &    l,
CrystVector_REAL &    rsf
 

Deprecated:

void ImagGeomStructFactor_67ba_c const REAL    x,
const REAL    y,
const REAL    z,
const CrystVector_REAL &    h,
const CrystVector_REAL &    k,
const CrystVector_REAL &    l,
CrystVector_REAL &    rsf
 

Deprecated:

void ImagGeomStructFactor_67bca const REAL    x,
const REAL    y,
const REAL    z,
const CrystVector_REAL &    h,
const CrystVector_REAL &    k,
const CrystVector_REAL &    l,
CrystVector_REAL &    rsf
 

Deprecated:

void ImagGeomStructFactor_67cab const REAL    x,
const REAL    y,
const REAL    z,
const CrystVector_REAL &    h,
const CrystVector_REAL &    k,
const CrystVector_REAL &    l,
CrystVector_REAL &    rsf
 

Deprecated:

void ImagGeomStructFactor_97 const REAL    x,
const REAL    y,
const REAL    z,
const CrystVector_REAL &    h,
const CrystVector_REAL &    k,
const CrystVector_REAL &    l,
CrystVector_REAL &    isf
 

Deprecated:

void ImagGeomStructFactor_centro const REAL    x,
const REAL    y,
const REAL    z,
const CrystVector_REAL &    h,
const CrystVector_REAL &    k,
const CrystVector_REAL &    l,
CrystVector_REAL &    isf
 

Deprecated:

CrystVector_REAL PowderProfileGauss const CrystVector_REAL    theta,
const REAL    fwhm,
const REAL    asymmetryPar = 1.
 

Gaussian, normalized (ie integral is equal to 1), as a function of theta and of the FWHM.

The input is an array of the theta values. The maximum of the function is in theta=0. If asymmetry is used, negative tth values must be first.

CrystVector_REAL PowderProfileLorentz const CrystVector_REAL    theta,
const REAL    fwhm,
const REAL    asymmetryPar = 1.
 

Lorentzian, normalized (ie integral is equal to 1), as a function of theta and of the FWHM.

The input is an array of the theta values. The maximum of the function is in theta=0. If asymmetry is used, negative tth values must be first.

void RealGeomStructFactor const REAL    x,
const REAL    y,
const REAL    z,
const CrystVector_REAL &    h,
const CrystVector_REAL &    k,
const CrystVector_REAL &    l,
CrystVector_REAL &    rsf
 

Deprecated:

void RealGeomStructFactor_1 const REAL    x,
const REAL    y,
const REAL    z,
const CrystVector_REAL &    h,
const CrystVector_REAL &    k,
const CrystVector_REAL &    l,
CrystVector_REAL &    rsf
 

Deprecated:

void RealGeomStructFactor_2 const REAL    x,
const REAL    y,
const REAL    z,
const CrystVector_REAL &    h,
const CrystVector_REAL &    k,
const CrystVector_REAL &    l,
CrystVector_REAL &    rsf
 

Deprecated:

void RealGeomStructFactor_230 const REAL    x,
const REAL    y,
const REAL    z,
const CrystVector_REAL &    h,
const CrystVector_REAL &    k,
const CrystVector_REAL &    l,
CrystVector_REAL &    rsf
 

Deprecated:

void RealGeomStructFactor_67 const REAL    x,
const REAL    y,
const REAL    z,
const CrystVector_REAL &    h,
const CrystVector_REAL &    k,
const CrystVector_REAL &    l,
CrystVector_REAL &    rsf
 

Deprecated:

void RealGeomStructFactor_67_cba const REAL    x,
const REAL    y,
const REAL    z,
const CrystVector_REAL &    h,
const CrystVector_REAL &    k,
const CrystVector_REAL &    l,
CrystVector_REAL &    rsf
 

Deprecated:

void RealGeomStructFactor_67a_cb const REAL    x,
const REAL    y,
const REAL    z,
const CrystVector_REAL &    h,
const CrystVector_REAL &    k,
const CrystVector_REAL &    l,
CrystVector_REAL &    rsf
 

Deprecated:

void RealGeomStructFactor_67ba_c const REAL    x,
const REAL    y,
const REAL    z,
const CrystVector_REAL &    h,
const CrystVector_REAL &    k,
const CrystVector_REAL &    l,
CrystVector_REAL &    rsf
 

Deprecated:

void RealGeomStructFactor_67bca const REAL    x,
const REAL    y,
const REAL    z,
const CrystVector_REAL &    h,
const CrystVector_REAL &    k,
const CrystVector_REAL &    l,
CrystVector_REAL &    rsf
 

Deprecated:

void RealGeomStructFactor_67cab const REAL    x,
const REAL    y,
const REAL    z,
const CrystVector_REAL &    h,
const CrystVector_REAL &    k,
const CrystVector_REAL &    l,
CrystVector_REAL &    rsf
 

Deprecated:

void RealGeomStructFactor_97 const REAL    x,
const REAL    y,
const REAL    z,
const CrystVector_REAL &    h,
const CrystVector_REAL &    k,
const CrystVector_REAL &    l,
CrystVector_REAL &    rsf
 

Deprecated:

void WXCrystValidateAllUserInput  
 

This function validates all user input (in a WXField) not yet taken into account, if needs be.

This should be called by ALL functions using data stored in fields (basically all functions !)

template<class T>
const T* WXDialogChooseFromRegistry const ObjRegistry< T > &    reg,
wxWindow *    parent,
const string &    message,
int &   
 

This function allows to pick up one object in a registry.

Shows a modal dialog with a list of objects. This is a const access.

template<class T>
T* WXDialogChooseFromRegistry ObjRegistry< T > &    reg,
wxWindow *    parent,
const string &    message,
int &   
 

This function allows to pick up one object in a registry.

Shows a modal dialog with a list of objects

void XMLCrystFileLoadAllObject const string &    file
 

Load all 'top' objects from a file (Crystal, PowderPattern, DiffDataSingleCrystal and GlobalOptimObj objects). All objects are directly allocated, and can be accessed through their respective global registry (eg gCrystalRegistry fro a Crysta, etc...).

Parameters:
file:  the filename from which the objects will be loaded.

template<class T>
void XMLCrystFileLoadObject const string &    file,
const string &    tagName,
const string &    name,
T *    obj
 

Load an object from a file, identifying it from its tag.

Parameters:
file:  the filename from which the object will be loaded.
tagName:  the name of the tag
name:  the name of the object to be found (in a 'Name' attribute)
obj:  the pointer to the object to be loaded. The allocation will be done by the function, and the pointer changed accordingly.
NOT TESTED YET !

ObjRegistry<XMLCrystTag> XMLCrystFileLoadObjectList const string &    filename
 

Get the list (tags) of ObjCryst objects in a file.

This will recognize only certain tags in the file (Crystal,PowderPattern, DiffDataSingleCrystal, GlobalOptimObj). Eventually it should include also the ZScatterer objects.

Note:
It will be the duty of the caller to destroy all the tags which have been allocated.
NOT TESTED YET !

void XMLCrystFileSaveGlobal const string &    filename
 

Save all Objcryst++ objects.

This saves all Crystal, PowderPattern, DiffDataSingleCrystal and GlobalOptimObj objects, using the global registries for these classes. All other objects (Scatterer, ScatteringPower, PowderPatternComponent are saved as well since they are sub-objects of Crystal or PowderPattern objects).

Saving is done in well-formed xml format.


Variable Documentation

void(* ObjCryst::fpObjCrystInformUser)(const string &)
 

Pointer to a function for passing info to the user during or after long/important processes (use scarcely!).

This function pointer is by default assigned to ObjCrystInformUserStdOut, which outputs the message to the standard output. If a user interface is used (eg in Fox), this pointer should be reassigned at the beginning of the application to a more user-suitable function.

ObjRegistry<RefinableObj> ObjCryst::gTopRefinableObjRegistry
 

This is a special registry for 'top' object for an optimization.

In the ObjCryst++ class, this currently includes Crystal, PowderPattern and DiffractionDataSingleCrystal.


Generated on Wed Jun 25 23:26:10 2003 for ObjCryst++ by doxygen1.2.18