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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. This class records the position of the atom, and has a pointer to its ScatteringPowerAtom.
Note:
there can be 'Dummy' atoms, for which the used symbol is "X", and which have no scattering power (use with caution: dummy atoms are only supposed to be used within ZScatterer)
ObjCryst::CrystalCrystal class: Unit cell, spacegroup, scatterers
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
LSQNumObj(Quick & dirty) Least-Squares Refinement Object with Numerical derivatives
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::PowderPatternPowder pattern class, with an observed pattern and several calculated components to modelize the spectrum
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::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. Since the clock() function is not precise enough (and is architecture-dependant), we use a custom time, which records the number of events in the program which uses the library. This is purely internal, so don't worry about it... The clock values have nothing to do with 'time' as any normal person undertands it
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 defining both hard (constraints) and soft (restraints) limits associated with a RefinableObj
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::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::SpaceGroupThe crystallographic space group, and the cell choice
ObjCryst::WXAtomWxCryst class for Atoms
ObjCryst::WXCostFunctionField for a RefinableObj cost function
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... Choice change/update is handled by the WXCrystObj owner, who should grab the incoming event. Useful, for example, to change the scattering power associated to an atom
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. Template version. If the parameter is a RefinablePar, use WXFieldRefPar instead
ObjCryst::WXFieldParBaseA field for a parameter. This is a an abstract bas class, which can handle events (the real classes to use is the templated WXFieldPar class). If the parameter is a RefinablePar, use WXFieldRefPar
ObjCryst::WXFieldRefParA field for a RefinablePar. This shows the 'human' value of the parameter, and allows the modification of the parameter. A button allows to fix/unfix the parameter
ObjCryst::WXGLCrystalCanvasClass for 3D OpenGL display of Crystal structures
ObjCryst::WXGlobalOptimRunThreadClass for a GlobalOptimization thread
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. This shows the title, a menu for XMLInput/XMLOutput, and all RefObjOpt
ObjCryst::WXRegistry< T >This displays all components of a ObjCryst++ Registry
ObjCryst::WXScattererBase wxCryst class for Scatterers
ObjCryst::WXScatteringPowerAtomWxCryst class for ScatteringPowerAtom
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. This class is purely internal to ZScatterer, so should not be used for any other purpose..
ObjCryst::ZMoveMinimizerClass to minimize conformation changes for random moves. Very experimental !!!
ObjCryst::ZPolyhedron\class ZPolyhedron include.h ObjCryst/ZScatterer.h ZPolyhedron: a Scatterer to describe polyhedras such as octahedron, tetrahedron, square plane, etc... These are ZScatterer objects, so that even if they are initialized with constraints, these can be removed to make any configuration
ObjCryst::ZScattererZScatterer: the basic type of complex scatterers, where atom positions are defined using a standard "Z-Matrix" description. This is used to describe inorganic polyhedras, as well as molecules

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