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ObjCryst++ Compound List

Here are the classes, structs, unions and interfaces with brief descriptions:
ObjCryst::AsymmetricUnitThe basic description of spacegroup asymmetric unit
ObjCryst::AtomThe basic atom scatterer, in a crystal
ObjCryst::CrystalCrystal class: Unit cell, spacegroup, scatterers
ObjCryst::Crystal::BumpMergeParStorage for anti-bump/merge parameters
ObjCryst::Crystal::NeighbourInteratomic distance for a given neighbour
ObjCryst::Crystal::NeighbourHoodTable of neighbours for a given unique atom
CrystArray3D< T >3D Vector (Blitz++ mimic) for ObjCryst++
CrystMatrix< T >2D Vector library (Blitz++ mimic) for ObjCryst++
CrystVector< T >Vector library (Blitz++ mimic) for ObjCryst++
CubicSplineCubic spline interpolation
ObjCryst::DiffractionDataSingleCrystalDiffractionData object for Single Crystal analysis
FormatFloatOutput a number as a formatted float:
FormatHorizVector< T >Format vector as horiz array:
FormatIntOutput a number as a formatted integer:
FormatStringOutput a string with a fixed length (adding necessary space or removing excess characters) :
FormatVertVector< T >Output one or several vectors as (a) column(s):
FormatVertVectorHKLFloats< T >Output vectors as column arrays, with the first 3 columns printed as integers
ObjCryst::GlobalScatteringPowerGlobal Scattering Power. Used to approximate the scattering power of a multi-atom ZScatterer (polyhedron,...) to an isotropic scattering power
ObjCryst::LorentzCorrLorentz Correction
LSQNumObj(Quick & dirty) Least-Squares Refinement Object with Numerical derivatives
ObjCryst::MolAtomMolAtom : atom inside a Molecule
ObjCryst::MolBondBond between two atoms, also a restraint on the associated bond length
ObjCryst::MolBondAngleBond angle restraint between 3 atoms
ObjCryst::MolDihedralAngleDihedral angle restraint between 4 atoms
ObjCryst::MoleculeMolecule : class for complex scatterer descriptions using cartesian coordinates with bond length/angle restraints, and moves either of individual atoms or using torsion bonds
ObjCryst::Molecule::FlipGroupWhen 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
ObjCryst::Molecule::RotorGroupDefines a group of atoms which can be rotated around an axis defined by two other atoms
ObjCryst::MolRingRing class
ObjCryst::MonteCarloObjBase object for Monte-Carlo Global Optimization methods
ObjCryst::ObjCrystExceptionException class for ObjCryst++ library
ObjCryst::ObjRegistry< T >Object Registry
ObjCryst::OptimizationObjBase object for Optimization methods
ObjCryst::OptimizationObj::LogLikelihoodStatsStatistics about each object contributing to the overall Log(likelihood)
ObjCryst::PolarizationCorrPolarization Correction
ObjCryst::PowderPatternPowder pattern class, with an observed pattern and several calculated components to modelize the pattern
ObjCryst::PowderPatternBackgroundPhase 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)
ObjCryst::PowderPatternComponentGeneric class to compute components (eg the contribution of a given phase, or background) of a powder pattern. This is an abstract base class
ObjCryst::PowderPatternDiffractionClass to compute the contribution to a powder pattern from a crystalline phase
ObjCryst::PowderSlitApertureCorrSlit aperture correction (for powder)
ObjCryst::QuaternionA quaternion class, used to represent the orientation of the molecule
ObjCryst::RadiationClass to define the radiation (type, monochromaticity, wavelength(s)) of an experiment
ObjCryst::RefinableObjGeneric Refinable Object
ObjCryst::RefinableObjClockWe 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
ObjCryst::RefinableParGeneric class for parameters of refinable objects
ObjCryst::RefObjOptBase class for options
ObjCryst::RefObjOption< T >Class for options of RefinableObj, templated so that we can warn the object that something has been changed
ObjCryst::RefParTypeClass of refinable parameter types
ObjCryst::RestraintRestraint: generic class for a restraint of a given model
ObjCryst::ScattererGeneric type of scatterer: can be an atom, or a more complex assembly of atoms
ObjCryst::ScatteringComponentA scattering position in a crystal, associated with the corresponding occupancy and a pointer to the ScatteringPower. Also given is the
ObjCryst::ScatteringComponentListList of scattering positions in a crystal, associated with the corresponding occupancy and a pointer to the ScatteringPower
ObjCryst::ScatteringCorrBase class to compute all kind of corrections to intensities: Lorentz, Polar, absorption, texcture, extinction, etc..
ObjCryst::ScatteringDataClass to compute structure factors for a set of reflections and a Crystal
ObjCryst::ScatteringPowerAbstract Base Class to describe the scattering power of any Scatterer component in a crystal
ObjCryst::ScatteringPowerAtomThe Scattering Power for an Atom
ObjCryst::ScatteringPowerSphere\ brief ScatteringPower for a spherical particule
ObjCryst::SpaceGroupThe crystallographic space group, and the cell choice
ObjCryst::SymmetricPairCompare< T >Class to compare pairs of objects, with the two objects playing a symmetric role
ObjCryst::TextureMarchDollaseTexture correction using the March-Dollase model
ObjCryst::TexturePhaseMarchDollaseOne texture phase for the March-Dollase model
ObjCryst::UnitCellUnit Cell class: Unit cell with spacegroup information
ObjCryst::WXAtomWxCryst class for Atoms
ObjCryst::WXCRYST_IDClass to automatically assign a unique wxID to each window
ObjCryst::WXCrystalWxCryst class for Crystals
ObjCryst::WXCrystMenuBarOur own local menu bar, using buttons and Popup menus
ObjCryst::WXCrystObjBase class for all displayed ObjCryst objects (with a title, and a sizer to stack objects)
ObjCryst::WXCrystObjBasicAbstract base class for all objects in wxCryst
ObjCryst::WXCrystObjBasicListA List of WXCrystObjBasic
ObjCryst::WXDiffractionSingleCrystalWX Class for DiffractionDataSingleCrystal objects
ObjCryst::WXFieldThis is the abstract base class for all fields, wether they contain a floating-point parameter, or a string,..
ObjCryst::WXFieldChoiceClass to pick one choice..
ObjCryst::WXFieldNameA field with the name of a WXCrystObj
ObjCryst::WXFieldOptionWX representation of a RefObj option. This displays the names of the different choices
ObjCryst::WXFieldPar< T >A field for a parameter
ObjCryst::WXFieldParBaseA field for a parameter
ObjCryst::WXFieldRefParA field for a RefinablePar
ObjCryst::WXFieldStringA field which directly links to a string
ObjCryst::WXGlobalOptimRunThreadClass for a GlobalOptimization thread
ObjCryst::WXMolAtomWx class for MolAtom objects
ObjCryst::WXMolBondWx class for MolBond objects
ObjCryst::WXMolBondAngleWx class for MolBondAngle objects
ObjCryst::WXMolDihedralAngleWx class for MolDihedralAngle objects
ObjCryst::WXMoleculeWxCryst class for Molecule objects
ObjCryst::WXMonteCarloObjClass for Graphical interface to Monte-Carlo objects (Simulated Annealing, Parallel Tempering)
ObjCryst::WXOptimizationObjWX Class for a Global Optimization objects
ObjCryst::WXPowderPatternWX Class for PowderPattern objects
ObjCryst::WXPowderPatternBackgroundClass to display a Powder Pattern Background
ObjCryst::WXPowderPatternDiffractionClass to display a Powder Pattern for a crystalline phase
ObjCryst::WXPowderPatternGraphClass to display a Powder Pattern (calc,obs) in a graphic window
ObjCryst::WXRadiationWX Class for Radiation
ObjCryst::WXRefinableObjThe base wxCryst class for all RefinableObj objects
ObjCryst::WXRegistry< T >This displays all components of a ObjCryst++ Registry
ObjCryst::WXScattererBase wxCryst class for Scatterers
ObjCryst::WXScatteringPowerAtomWxCryst class for ScatteringPowerAtom
ObjCryst::WXScatteringPowerSphereWxCryst class for ScatteringPowerSphere
ObjCryst::WXTextureMarchDollaseClass to display the Preferred Orientation Correction using the March-Dollase parametrization
ObjCryst::WXTexturePhaseMarchDollaseClass to display one Preferred Orientation phase using the March-Dollase parametrization
ObjCryst::WXZScattererWxCryst class for ZScatterer objects
ObjCryst::XMLCrystTagClass to input or output a well-formatted xml beginning or ending tag
ObjCryst::ZAtomClass for individual atoms in a ZScatterer Object
ObjCryst::ZMoveMinimizerClass to minimize conformation changes for random moves. Very experimental !!!
ObjCryst::ZPolyhedronZPolyhedron: a Scatterer to describe polyhedras such as octahedron, tetrahedron, square plane, etc..
ObjCryst::ZScattererZScatterer: the basic type of complex scatterers, where atom positions are defined using a standard "Z-Matrix" description

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