|
Classes |
| class | Atom |
| | The basic atom scatterer, in a crystal. More...
|
| class | CIFData |
| | The CIFData class holds all the information from a single data_ block from a cif file. More...
|
| struct | CIFData::CIFAtom |
| | Atom record. More...
|
| class | CIF |
| | Main CIF class - parses the stream and separates data blocks, comments, items, loops. More...
|
| class | NiftyStaticGlobalObjectsInitializer_Crystal |
| class | Crystal |
| | Crystal class: Unit cell, spacegroup, scatterers. More...
|
| struct | Crystal::BumpMergePar |
| | Storage for anti-bump/merge parameters. More...
|
| struct | Crystal::Neighbour |
| | Interatomic distance for a given neighbour. More...
|
| struct | Crystal::NeighbourHood |
| | Table of neighbours for a given unique atom. More...
|
| class | DiffractionDataSingleCrystal |
| | DiffractionData object for Single Crystal analysis. More...
|
| class | ObjCrystException |
| | Exception class for ObjCryst++ library. More...
|
| class | SymmetricPairCompare |
| | Class to compare pairs of objects, with the two objects playing a symmetric role. More...
|
| struct | CrystalPOVRayOptions |
| | Class to store POV-Ray output options. More...
|
| struct | XYZ |
| | Structure holding 3 coordinates, or deriviatives with respect to each of these coordinates. 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 | RigidGroup |
| class | MolRing |
| | Ring class. More...
|
| class | Quaternion |
| | A quaternion class, used to represent the orientation of the molecule. More...
|
| struct | StretchMode |
| | Abstract base Stretch Mode for Molecule objects. More...
|
| struct | StretchModeBondLength |
| | Group of atoms for random moves changing a bond length. More...
|
| struct | StretchModeBondAngle |
| | Atoms moved when changing a bond angle. More...
|
| struct | StretchModeTorsion |
| | Atoms moved when rotated around a bond at0-at1-at2-at3. More...
|
| struct | StretchModeTwist |
| | Atoms moved *between* two other atoms, using a "twist" of their positions - only small twists of their positions are allowed to avoid breaking restraints too much. More...
|
| struct | MolZAtom |
| | Light-weight representation of an atom in the molecule, as a part of a Z-matrix. 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...
|
| struct | Molecule::RotorGroup |
| | Defines a group of atoms which can be rotated around an axis defined by two other atoms. More...
|
| struct | Molecule::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...
|
| struct | Molecule::StretchModeGroup |
| | Group of concurrent StretchModes (affecting common restraints) A given stretch mode can only belong to one group. 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 | 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 | PowderPatternDiffraction |
| | Class to compute the contribution to a powder pattern from a crystalline phase. More...
|
| struct | PowderPatternDiffraction::ReflProfile |
| | Profile of a single reflection. More...
|
| class | PowderPattern |
| | Powder pattern class, with an observed pattern and several calculated components to modelize the pattern. More...
|
| class | PowderPatternBackgroundBayesianMinimiser |
| | This object is used to estimate the background in a powder pattern, using a Bayesian approach (David & Sivia, Acta Cryst A50 (1994), 703). More...
|
| class | ReflectionProfile |
| | Abstract base class for reflection profiles. More...
|
| class | ReflectionProfilePseudoVoigt |
| | Pseudo-Voigt reflection profile. More...
|
| class | ReflectionProfileDoubleExponentialPseudoVoigt |
| | Double-Exponential Pseudo-Voigt profile for TOF. More...
|
| class | NiftyStaticGlobalObjectsInitializer_Scatterer |
| class | Scatterer |
| | Generic type of scatterer: can be an atom, or a more complex assembly of atoms. More...
|
| class | ScatteringCorr |
| | Base class to compute all kind of corrections to intensities: Lorentz, Polar, absorption, texcture, extinction, etc... More...
|
| class | LorentzCorr |
| | Lorentz Correction. More...
|
| class | PolarizationCorr |
| | Polarization Correction. More...
|
| class | PowderSlitApertureCorr |
| | Slit aperture correction (for powder). More...
|
| struct | TexturePhaseMarchDollase |
| | One texture phase for the March-Dollase model. More...
|
| class | TextureMarchDollase |
| | Texture correction using the March-Dollase model. More...
|
| class | TOFCorr |
| | Time-Of-Flight Correction. More...
|
| class | NiftyStaticGlobalObjectsInitializer_ScatteringData |
| class | Radiation |
| | Class to define the radiation (type, monochromaticity, wavelength(s)) of an experiment. More...
|
| class | ScatteringData |
| | Class to compute structure factors for a set of reflections and a Crystal. More...
|
| class | NiftyStaticGlobalObjectsInitializer_ScatteringPower |
| 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...
|
| 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 | ScatteringPowerSphere |
| | \ brief ScatteringPower for a spherical particule More...
|
| class | AsymmetricUnit |
| | The basic description of spacegroup asymmetric unit. More...
|
| class | SpaceGroup |
| | The crystallographic space group, and the cell choice. More...
|
| struct | SpeedTestReport |
| | Structure to hold the results of a speedtest (see ObjCryst::SpeedTest()). More...
|
| class | NiftyStaticGlobalObjectsInitializer_UnitCell |
| class | UnitCell |
| | Unit Cell class: Unit cell with spacegroup information. More...
|
| class | GlobalScatteringPower |
| | Global Scattering Power. Used to approximate the scattering power of a multi-atom ZScatterer (polyhedron,...) to an isotropic scattering power. 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 | ZScatterer |
| | ZScatterer: the basic type of complex scatterers, where atom positions are defined using a standard "Z-Matrix" description. More...
|
| class | ZPolyhedron |
| | ZPolyhedron: a Scatterer to describe polyhedras such as octahedron, tetrahedron, square plane, etc... More...
|
| class | OptimizationObj |
| | Base object for Optimization methods. More...
|
| struct | OptimizationObj::LogLikelihoodStats |
| | Statistics about each object contributing to the overall Log(likelihood). More...
|
| struct | OptimizationObj::DynamicObjWeight |
| class | MonteCarloObj |
| | Base object for Monte-Carlo Global Optimization methods. More...
|
| class | XMLCrystTag |
| | class to input or output a well-formatted xml beginning or ending tag. More...
|
| class | LSQNumObj |
| | (Quick & dirty) Least-Squares Refinement Object with Numerical derivatives More...
|
| class | RefParType |
| | class of refinable parameter types. More...
|
| class | NiftyStaticGlobalObjectsInitializer_RefinableObj |
| 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 | Restraint |
| | Restraint: generic class for a restraint of a given model. 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 | ObjRegistry |
| | Object Registry. More...
|
| class | RefinableObj |
| | Generic Refinable Object. More...
|
| class | SimplexObj |
| | Conjugate Gradient Algorithm object. More...
|
| class | Tracker |
| | A class to track the variation of parameters as a function of a number of cycles/trials. More...
|
| class | MainTracker |
| | A class to hold all trackers. More...
|
| class | TrackerObject |
| | Tracker for objects (RefinableObj, Crystal, PowderPattern, RefPar,...). More...
|
| class | WXAtom |
| | wxCryst class for Atoms More...
|
| class | WXCRYST_ID |
| | Class to automatically assign a unique wxID to each window. More...
|
| class | WXCrystObjBasic |
| | Abstract base class for all objects in wxCryst. More...
|
| class | WXCrystObjBasicList |
| | A List of WXCrystObjBasic. More...
|
| class | WXCrystObj |
| | Base class for all displayed ObjCryst objects (with a title, and a sizer to stack 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 | WXFieldString |
| | A field which directly links to a string. More...
|
| class | WXFieldName |
| | A field with the name of a WXCrystObj. More...
|
| class | WXFieldParBase |
| | A field for a parameter. More...
|
| class | WXFieldPar |
| | A field for a parameter. More...
|
| class | WXFieldChoice |
| | Class to pick one choice... More...
|
| class | WXCrystMenuBar |
| | Our own local menu bar, using buttons and Popup menus. More...
|
| struct | BBox |
| struct | Triple |
| class | WXCrystalScrolledGridWindow |
| class | WXCrystal |
| | wxCryst class for Crystals More...
|
| struct | WXCrystal::RowScattPow |
| | Structure to store the maximum likelihood parameters. More...
|
| struct | WXCrystal::RowAntiBump |
| | Structure to store the antibump parameters. More...
|
| struct | WXCrystal::RowBondValence |
| | Structure to store the bond valence parameters. More...
|
| class | WXDiffractionSingleCrystal |
| | WX Class for DiffractionDataSingleCrystal objects. More...
|
| class | WXOptimizationObj |
| | WX Class for a Global Optimization objects. More...
|
| class | WXGlobalOptimRunThread |
| | Class for a GlobalOptimization thread. More...
|
| class | WXMonteCarloObj |
| | Class for Graphical interface to Monte-Carlo objects (Simulated Annealing, Parallel Tempering). More...
|
| class | WXMolScrolledWindow |
| 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...
|
| struct | WXMolecule::CellAtom |
| | Structure to store the Atom parameters. More...
|
| struct | WXMolecule::CellBond |
| | Structure to store the bond current values. More...
|
| struct | WXMolecule::CellBondAngle |
| | Structure to store the bond angles current values. More...
|
| struct | WXMolecule::CellDihedralAngle |
| | Structure to store the dihedral angles current values. More...
|
| struct | WXMolecule::CellRigidGroup |
| class | WXMultiGraph |
| struct | WXMultiGraph::GraphData |
| class | WXPowderPattern |
| | WX Class for PowderPattern objects. More...
|
| class | WXPowderPatternGraph |
| | Class to display a Powder Pattern (calc,obs) in a graphic window. More...
|
| class | WXPowderPatternBackground |
| | Class to display a Powder Pattern Background. More...
|
| class | WXTexturePhaseMarchDollase |
| | Class to display one Preferred Orientation phase using the March-Dollase parametrization. More...
|
| class | WXTextureMarchDollase |
| | Class to display the Preferred Orientation Correction using the March-Dollase parametrization. More...
|
| class | WXPowderPatternDiffraction |
| | Class to display a Powder Pattern for a crystalline phase. More...
|
| class | WXProfilePseudoVoigt |
| | Class to display a Powder Pattern Pseudo-Voigt Profile. More...
|
| class | WXProfileDoubleExponentialPseudoVoigt |
| | Class to display a Powder Pattern Pseudo-Voigt Profile. More...
|
| class | WXRadiation |
| | WX Class for Radiation. More...
|
| class | WXFieldRefPar |
| | A field for a RefinablePar. More...
|
| class | WXFieldOption |
| | WX representation of a RefObj option. This displays the names of the different choices. More...
|
| class | WXRegistry |
| | This displays all components of a ObjCryst++ Registry. More...
|
| class | WXRefinableObj |
| | The base wxCryst class for all RefinableObj objects. More...
|
| class | WXScatterer |
| | base wxCryst class for Scatterers More...
|
| class | WXScatteringPowerAtom |
| | wxCryst class for ScatteringPowerAtom More...
|
| class | WXScatteringPowerSphere |
| | wxCryst class for ScatteringPowerSphere More...
|
| class | WXTrackerGraph |
| class | WXZAtom |
| class | WXZScatterer |
| | wxCryst class for ZScatterer objects More...
|
Enumerations |
| enum | RadiationType { RAD_NEUTRON,
RAD_XRAY,
RAD_ELECTRON
} |
| | Type of radiation used. More...
|
| enum | SampleType { SAMPLE_SINGLE_CRYSTAL,
SAMPLE_POWDER
} |
| | Sample type (not used yet). More...
|
| enum | WavelengthType {
WAVELENGTH_MONOCHROMATIC,
WAVELENGTH_ALPHA12,
WAVELENGTH_TOF,
WAVELENGTH_MAD,
WAVELENGTH_DAFS,
WAVELENGTH_LAUE
} |
| | 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), WAVELENGTH_TOF (neutron Time Of Flight). More...
|
| enum | ReflectionProfileType {
PROFILE_GAUSSIAN,
PROFILE_LORENTZIAN,
PROFILE_PSEUDO_VOIGT,
PROFILE_PSEUDO_VOIGT_FINGER_COX_JEPHCOAT,
PROFILE_PEARSON_VII
} |
| | Profile type for powder (could it be used fopr single crystals on 2D detectors ?). More...
|
| enum | PowderBackgroundInterpType { POWDER_BACKGROUND_LINEAR,
POWDER_BACKGROUND_CUBIC_SPLINE
} |
| enum | RegularPolyhedraType {
TETRAHEDRON,
OCTAHEDRON,
SQUARE_PLANE,
CUBE,
ANTIPRISM_TETRAGONAL,
PRISM_TETRAGONAL_MONOCAP,
PRISM_TETRAGONAL_DICAP,
PRISM_TRIGONAL,
PRISM_TRIGONAL_TRICAPPED,
ICOSAHEDRON,
TRIANGLE_PLANE
} |
| enum | AnnealingSchedule {
ANNEALING_CONSTANT,
ANNEALING_BOLTZMANN,
ANNEALING_CAUCHY,
ANNEALING_EXPONENTIAL,
ANNEALING_SMART,
ANNEALING_GAMMA
} |
| | Annealing schedule type. More...
|
| enum | GlobalOptimType {
GLOBAL_OPTIM_SIMULATED_ANNEALING,
GLOBAL_OPTIM_PARALLEL_TEMPERING,
GLOBAL_OPTIM_GENETIC,
GLOBAL_OPTIM_SIMULATED_ANNEALING_MULTI,
GLOBAL_OPTIM_PARALLEL_TEMPERING_MULTI
} |
| | Global optimization type. More...
|
| enum | RefParDerivStepModel { REFPAR_DERIV_STEP_ABSOLUTE,
REFPAR_DERIV_STEP_RELATIVE
} |
| | 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. More...
|
Functions |
| float | CIFNumeric2Float (const std::string &s) |
| | Convert one CIF value to a floating-point value Return 0 if no value can be converted (e.g.
|
| int | CIFNumeric2Int (const std::string &s) |
| | Convert one CIF value to a floating-point value Return 0 if no value can be converted (e.g.
|
| Crystal * | CreateCrystalFromCIF (CIF &cif) |
| | Extract Crystal object(s) from a CIF, if possible.
|
| PowderPattern * | CreatePowderPatternFromCIF (CIF &cif) |
| | Create PowderPattern object(s) from a CIF, if possible.
|
| 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.
|
| void | XMLCrystFileSaveGlobal (std::ostream &out) |
| | Save all Objcryst++ objects.
|
| ObjRegistry< XMLCrystTag > | XMLCrystFileLoadObjectList (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...).
|
| void | XMLCrystFileLoadAllObject (std::istream &is) |
| | 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.
|
| Molecule * | MakeTetrahedron (Crystal &cryst, const string &name, const ScatteringPower *centralAtom, const ScatteringPower *peripheralAtom, const REAL dist) |
| Molecule * | MakeOctahedron (Crystal &cryst, const string &name, const ScatteringPower *centralAtom, const ScatteringPower *peripheralAtom, const REAL dist) |
| Molecule * | MakeSquarePlane (Crystal &cryst, const string &name, const ScatteringPower *centralAtom, const ScatteringPower *peripheralAtom, const REAL dist) |
| Molecule * | MakeCube (Crystal &cryst, const string &name, const ScatteringPower *centralAtom, const ScatteringPower *peripheralAtom, const REAL dist) |
| Molecule * | MakeAntiPrismTetragonal (Crystal &cryst, const string &name, const ScatteringPower *centralAtom, const ScatteringPower *peripheralAtom, const REAL dist) |
| Molecule * | MakePrismTrigonal (Crystal &cryst, const string &name, const ScatteringPower *centralAtom, const ScatteringPower *peripheralAtom, const REAL dist) |
| Molecule * | MakeIcosahedron (Crystal &cryst, const string &name, const ScatteringPower *centralAtom, const ScatteringPower *peripheralAtom, const REAL dist) |
| Molecule * | MakeTriangle (Crystal &cryst, const string &name, const ScatteringPower *centralAtom, const ScatteringPower *peripheralAtom, const REAL dist) |
| 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.
|
| CrystVector_REAL | PowderProfileGauss (const CrystVector_REAL theta, const REAL fwhm, const REAL center, const REAL asym=1.0) |
| | 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 center, const REAL asym=1.0) |
| | Lorentzian, normalized (ie integral is equal to 1), as a function of theta and of the FWHM.
|
| CrystVector_REAL | AsymmetryBerarBaldinozzi (const CrystVector_REAL theta, const REAL fwhm, const REAL center, const REAL A0, const REAL A1, const REAL B0, const REAL B1) |
| | Asymmetry function [Ref J. Appl. Cryst 26 (1993), 128-129.
|
| template<class T> std::complex< T > | ExponentialIntegral1 (const complex< T > z) |
| | Complex exponential integral E1(z) (Abramowitz & Stegun, chap.
|
| template<class T> std::complex< T > | ExponentialIntegral1_ExpZ (const complex< T > z) |
| | E1(z)*exp(z).
|
| void | InitLibCrystTabulCosine () |
| void | DeleteLibCrystTabulCosine () |
| void | InitLibCrystTabulExp () |
| void | DeleteLibCrystTabulExp () |
| SpeedTestReport | SpeedTest (const unsigned int nbAtom, const int nbAtomType, const string spacegroup, const RadiationType radiation, const unsigned long nbReflections, const unsigned int dataType, const REAL time) |
| ostream & | operator<< (ostream &, const XMLCrystTag &) |
| | Output an XMLCrystTag to a stream.
|
| istream & | operator>> (istream &, XMLCrystTag &) |
| | Input an XMLCrystTag from a stream.
|
| void | GetRefParListClockRecursive (ObjRegistry< RefinableObj > ®, RefinableObjClock &clock) |
| | Get the last time any RefinablePar was added in a recursive list of objects.
|
| template<class T> void | RefObjRegisterRecursive (T &obj, ObjRegistry< T > ®) |
| | Register a new object in a registry, and recursively include all included (sub)objects.
|
| void | GetSubRefObjListClockRecursive (ObjRegistry< RefinableObj > ®, RefinableObjClock &clock) |
| | Get the last time any object was added in the 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 > ®, 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 > ®, wxWindow *parent, const string &message, int &) |
| | This function allows to pick up one object in a registry.
|
Variables |
| const RefParType * | gpRefParTypeCrystal |
| NiftyStaticGlobalObjectsInitializer_Crystal | NiftyStaticGlobalObjectsInitializer_Crystal_counter |
| ObjRegistry< Crystal > | gCrystalRegistry |
| | Global registry for all Crystal objects.
|
| ObjRegistry< DiffractionDataSingleCrystal > | gDiffractionDataSingleCrystalRegistry |
| | 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< PowderPatternComponent > | gPowderPatternComponentRegistry |
| | Global registry for all PowderPatternComponent objects.
|
| ObjRegistry< PowderPattern > | gPowderPatternRegistry |
| | Global registry for all PowderPattern objects.
|
| ObjRegistry< ReflectionProfile > | gReflectionProfileRegistry |
| | Global registry for all ReflectionProfile objects.
|
| const RefParType * | gpRefParTypeScatt |
| const RefParType * | gpRefParTypeScattTransl |
| const RefParType * | gpRefParTypeScattTranslX |
| const RefParType * | gpRefParTypeScattTranslY |
| const RefParType * | gpRefParTypeScattTranslZ |
| const RefParType * | gpRefParTypeScattOrient |
| const RefParType * | gpRefParTypeScattConform |
| const RefParType * | gpRefParTypeScattConformBondLength |
| const RefParType * | gpRefParTypeScattConformBondAngle |
| const RefParType * | gpRefParTypeScattConformDihedAngle |
| const RefParType * | gpRefParTypeScattConformX |
| const RefParType * | gpRefParTypeScattConformY |
| const RefParType * | gpRefParTypeScattConformZ |
| const RefParType * | gpRefParTypeScattOccup |
| NiftyStaticGlobalObjectsInitializer_Scatterer | NiftyStaticGlobalObjectsInitializer_Scatterer_counter |
| ObjRegistry< Scatterer > | gScattererRegistry |
| | Global registry for all Scatterer objects.
|
| const RefParType * | gpRefParTypeScattData |
| const RefParType * | gpRefParTypeScattDataScale |
| const RefParType * | gpRefParTypeScattDataProfile |
| const RefParType * | gpRefParTypeScattDataProfileType |
| const RefParType * | gpRefParTypeScattDataProfileWidth |
| const RefParType * | gpRefParTypeScattDataProfileAsym |
| const RefParType * | gpRefParTypeScattDataCorr |
| const RefParType * | gpRefParTypeScattDataCorrInt |
| const RefParType * | gpRefParTypeScattDataCorrIntAbsorp |
| const RefParType * | gpRefParTypeScattDataCorrIntPolar |
| const RefParType * | gpRefParTypeScattDataCorrIntExtinc |
| const RefParType * | gpRefParTypeScattDataCorrPos |
| const RefParType * | gpRefParTypeScattDataBackground |
| const RefParType * | gpRefParTypeRadiation |
| const RefParType * | gpRefParTypeRadiationWavelength |
| NiftyStaticGlobalObjectsInitializer_ScatteringData | NiftyStaticGlobalObjectsInitializer_ScatteringData_counter |
| const RefParType * | gpRefParTypeScattPow |
| const RefParType * | gpRefParTypeScattPowResonant |
| const RefParType * | gpRefParTypeScattPowTemperature |
| const RefParType * | gpRefParTypeScattPowTemperatureIso |
| const RefParType * | gpRefParTypeScattPowTemperatureAniso |
| NiftyStaticGlobalObjectsInitializer_ScatteringPower | NiftyStaticGlobalObjectsInitializer_ScatteringPower_counter |
| ObjRegistry< ScatteringPower > | gScatteringPowerRegistry |
| | Global registry for all ScatteringPower objects.
|
| ObjRegistry< ScatteringPowerAtom > | gScatteringPowerAtomRegistry |
| | Global registry for all ScatteringPowerAtom objects.
|
| const RefParType * | gpRefParTypeUnitCell |
| const RefParType * | gpRefParTypeUnitCellLength |
| const RefParType * | gpRefParTypeUnitCellAngle |
| NiftyStaticGlobalObjectsInitializer_UnitCell | NiftyStaticGlobalObjectsInitializer_UnitCell_counter |
| ObjRegistry< OptimizationObj > | gOptimizationObjRegistry |
| | Global Registry for all OptimizationObj.
|
| const RefParType * | gpRefParTypeObjCryst |
| | Top RefParType for the ObjCryst++ library.
|
| NiftyStaticGlobalObjectsInitializer_RefinableObj | NiftyStaticGlobalObjectsInitializer_RefinableObj_counter |
| ObjRegistry< RefinableObj > | gRefinableObjRegistry |
| | Global Registry for all RefinableObj.
|
| ObjRegistry< RefinableObj > | gTopRefinableObjRegistry |
| | This is a special registry for 'top' object for an optimization.
|
| const long | ID_WXOBJ_ENABLE |
| const long | ID_WXOBJ_DISABLE |
![\[ A_{constant} = A_{min}\]](form_39.png)
![\[ A_{Boltzmann} = A_{min} \frac{\ln(NbStep)}{\ln(step)} \]](form_40.png)
![\[ A_{Cauchy} = A_{min} \frac{NbStep}{step} \]](form_41.png)
![\[ A_{exponential} = A_{max} (\frac{T_{min}}{T_{max}})^{\frac{step}{NbStep}} \]](form_42.png)
![\[ A_{\gamma} = A_{max} +(A_{min}-A_{max}*(\frac{step}{NbStep})^{\gamma} \]](form_43.png)
