ObjCryst++
1.5CVS
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![]() ![]() | The namespace which includes all objects (crystallographic and algorithmic) in ObjCryst++ |
![]() ![]() ![]() | The basic atom scatterer, in a crystal |
![]() ![]() ![]() | Holds all the information from a single data_ block from a cif file |
![]() ![]() ![]() ![]() | Atom record |
![]() ![]() ![]() | Main CIF class - parses the stream and separates data blocks, comments, items, loops |
![]() ![]() ![]() | Crystal class: Unit cell, spacegroup, scatterers |
![]() ![]() ![]() ![]() | Storage for anti-bump/merge parameters |
![]() ![]() ![]() ![]() | Interatomic distance for a given neighbour |
![]() ![]() ![]() ![]() | Table of neighbours for a given unique atom |
![]() ![]() ![]() | DiffractionData object for Single Crystal analysis |
![]() ![]() ![]() | Exception class for ObjCryst++ library |
![]() ![]() ![]() | Class to compare pairs of objects, with the two objects playing a symmetric role |
![]() ![]() ![]() | Class to store POV-Ray output options |
![]() ![]() ![]() | Lightweight class describing the reciprocal unit cell, for the fast computation of d*_hkl^2 |
![]() ![]() ![]() | Class to store positions of observed reflections |
![]() ![]() ![]() ![]() | One observed diffraction line, to be indexed |
![]() ![]() ![]() ![]() | One set of Miller indices, a possible indexation for a reflection |
![]() ![]() ![]() | Algorithm class to find the correct indexing from observed peak positions |
![]() ![]() ![]() | Structure holding 3 coordinates, or deriviatives with respect to each of these coordinates |
![]() ![]() ![]() | MolAtom : atom inside a Molecule |
![]() ![]() ![]() | Bond between two atoms, also a restraint on the associated bond length |
![]() ![]() ![]() | Bond angle restraint between 3 atoms |
![]() ![]() ![]() | Dihedral angle restraint between 4 atoms |
![]() ![]() ![]() | Ring class |
![]() ![]() ![]() | A quaternion class, used to represent the orientation of the molecule |
![]() ![]() ![]() | Rigid groups of atoms inside a molecule |
![]() ![]() ![]() | Abstract base Stretch Mode for Molecule objects |
![]() ![]() ![]() | Group of atoms for random moves changing a bond length |
![]() ![]() ![]() | Atoms moved when changing a bond angle |
![]() ![]() ![]() | Atoms moved when rotated around a bond at0-at1-at2-at3 |
![]() ![]() ![]() | 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 |
![]() ![]() ![]() | Groups of atoms that can be moved using molecular dynamics principles, taking a list of restraints as ptential |
![]() ![]() ![]() | Light-weight representation of an atom in the molecule, as a part of a Z-matrix |
![]() ![]() ![]() | Molecule : class for complex scatterer descriptions using cartesian coordinates with bond length/angle restraints, and moves either of individual atoms or using torsion bonds |
![]() ![]() ![]() ![]() | 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 |
![]() ![]() ![]() ![]() | Defines a group of atoms which can be rotated around an axis defined by two other atoms |
![]() ![]() ![]() ![]() | Group of concurrent StretchModes (affecting common restraints) A given stretch mode can only belong to one group |
![]() ![]() ![]() | Main class for Pair distribution function calculations and comparison to observed one |
![]() ![]() ![]() | Contribution to a PDF |
![]() ![]() ![]() | Class for Pair Distribution Function calculations for a single Crystal object |
![]() ![]() ![]() ![]() | Container of temp data for each atom |
![]() ![]() ![]() | Generic class to compute components (eg the contribution of a given phase, or background) of a powder pattern |
![]() ![]() ![]() | Phase to compute a background contribution to a powder pattern using an interpolation |
![]() ![]() ![]() | Class to compute the contribution to a powder pattern from a crystalline phase |
![]() ![]() ![]() ![]() | Profile of a single reflection |
![]() ![]() ![]() | Powder pattern class, with an observed pattern and several calculated components to modelize the pattern |
![]() ![]() ![]() | This object is used to estimate the background in a powder pattern, using a Bayesian approach (David & Sivia, Acta Cryst A50 (1994), 703) |
![]() ![]() ![]() | Abstract base class for reflection profiles |
![]() ![]() ![]() | Pseudo-Voigt reflection profile |
![]() ![]() ![]() | Double-Exponential Pseudo-Voigt profile for TOF |
![]() ![]() ![]() | Generic type of scatterer: can be an atom, or a more complex assembly of atoms |
![]() ![]() ![]() | Base class to compute all kind of corrections to intensities: Lorentz, Polar, absorption, texcture, extinction, etc.. |
![]() ![]() ![]() | Lorentz Correction |
![]() ![]() ![]() | Polarization Correction |
![]() ![]() ![]() | Slit aperture correction (for powder) |
![]() ![]() ![]() | One texture phase for the March-Dollase model |
![]() ![]() ![]() | Texture correction using the March-Dollase model |
![]() ![]() ![]() | Time-Of-Flight Correction |
![]() ![]() ![]() | Class to define the radiation (type, monochromaticity, wavelength(s)) of an experiment |
![]() ![]() ![]() | Class to compute structure factors for a set of reflections and a Crystal |
![]() ![]() ![]() | Abstract Base Class to describe the scattering power of any Scatterer component in a crystal |
![]() ![]() ![]() | The Scattering Power for an Atom |
![]() ![]() ![]() | A scattering position in a crystal, associated with the corresponding occupancy and a pointer to the ScatteringPower |
![]() ![]() ![]() | List of scattering positions in a crystal, associated with the corresponding occupancy and a pointer to the ScatteringPower |
![]() ![]() ![]() | \ brief ScatteringPower for a spherical particule |
![]() ![]() ![]() | The basic description of spacegroup asymmetric unit |
![]() ![]() ![]() | The crystallographic space group, and the cell choice |
![]() ![]() ![]() ![]() | Struct to store rot+trans matrix |
![]() ![]() ![]() ![]() | Struct to store trans matrix |
![]() ![]() ![]() | Structure to hold the results of a speedtest (see ObjCryst::SpeedTest()) |
![]() ![]() ![]() | Unit Cell class: Unit cell with spacegroup information |
![]() ![]() ![]() | Global Scattering Power |
![]() ![]() ![]() | Class for individual atoms in a ZScatterer Object |
![]() ![]() ![]() | Class to minimize conformation changes for random moves |
![]() ![]() ![]() | ZScatterer: the basic type of complex scatterers, where atom positions are defined using a standard "Z-Matrix" description |
![]() ![]() ![]() | ZPolyhedron: a Scatterer to describe polyhedras such as octahedron, tetrahedron, square plane, etc.. |
![]() ![]() ![]() | Base object for Optimization methods |
![]() ![]() ![]() ![]() | Statistics about each object contributing to the overall Log(likelihood) |
![]() ![]() ![]() | Base object for Monte-Carlo Global Optimization methods |
![]() ![]() ![]() | Class to input or output a well-formatted xml beginning or ending tag |
![]() ![]() ![]() | (Quick & dirty) Least-Squares Refinement Object with Numerical derivatives |
![]() ![]() ![]() | Simple Regularization Operator for the Least-Squares Refinement |
![]() ![]() ![]() | Class of refinable parameter types |
![]() ![]() ![]() | 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 |
![]() ![]() ![]() | Restraint: generic class for a restraint of a given model |
![]() ![]() ![]() | Generic class for parameters of refinable objects |
![]() ![]() ![]() | Base class for options |
![]() ![]() ![]() | Class for options of RefinableObj, templated so that we can warn the object that something has been changed |
![]() ![]() ![]() | Object Registry |
![]() ![]() ![]() | Generic Refinable Object |
![]() ![]() ![]() | Conjugate Gradient Algorithm object |
![]() ![]() ![]() | A class to track the variation of parameters as a function of a number of cycles/trials |
![]() ![]() ![]() | A class to hold all trackers |
![]() ![]() ![]() | Tracker for objects (RefinableObj, Crystal, PowderPattern, RefPar,...) |
![]() ![]() ![]() | WxCryst class for Atoms |
![]() ![]() ![]() | Provides the same functionnality as wxMultiChoiceDialog, but always using a wxListBox, which is much easier when selecting a large number of successive choices (using shift-click) |
![]() ![]() ![]() | Class to automatically assign a unique wxID to each window |
![]() ![]() ![]() | Abstract base class for all objects in wxCryst |
![]() ![]() ![]() | A List of WXCrystObjBasic |
![]() ![]() ![]() | Base class for all displayed ObjCryst objects (with a title, and a sizer to stack objects) |
![]() ![]() ![]() | This is the abstract base class for all fields, wether they contain a floating-point parameter, or a string,.. |
![]() ![]() ![]() | A field which directly links to a string |
![]() ![]() ![]() | A field with the name of a WXCrystObj |
![]() ![]() ![]() | A field for a parameter |
![]() ![]() ![]() | A field for a parameter |
![]() ![]() ![]() | Class to pick one choice.. |
![]() ![]() ![]() | Our own local menu bar, using buttons and Popup menus |
![]() ![]() ![]() | WxCryst class for Crystals |
![]() ![]() ![]() ![]() | Structure to store the scattering power parameters |
![]() ![]() ![]() | WX Class for DiffractionDataSingleCrystal objects |
![]() ![]() ![]() | WX Class for a Global Optimization objects |
![]() ![]() ![]() | Class for a GlobalOptimization thread |
![]() ![]() ![]() | Class for Graphical interface to Monte-Carlo objects (Simulated Annealing, Parallel Tempering) |
![]() ![]() ![]() | Wx class for MolAtom objects |
![]() ![]() ![]() | Wx class for MolBond objects |
![]() ![]() ![]() | Wx class for MolBondAngle objects |
![]() ![]() ![]() | Wx class for MolDihedralAngle objects |
![]() ![]() ![]() | WxCryst class for Molecule objects |
![]() ![]() ![]() ![]() | Structure to store the Atom parameters |
![]() ![]() ![]() ![]() | Structure to store the bond current values |
![]() ![]() ![]() ![]() | Structure to store the bond angles current values |
![]() ![]() ![]() ![]() | Structure to store the dihedral angles current values |
![]() ![]() ![]() | WX Class for PowderPattern objects |
![]() ![]() ![]() | Class to display a Powder Pattern (calc,obs) in a graphic window |
![]() ![]() ![]() | Class to display a Powder Pattern Background |
![]() ![]() ![]() | Class to display one Preferred Orientation phase using the March-Dollase parametrization |
![]() ![]() ![]() | Class to display the Preferred Orientation Correction using the March-Dollase parametrization |
![]() ![]() ![]() | Class to display a Powder Pattern for a crystalline phase |
![]() ![]() ![]() | Class to display a Powder Pattern Pseudo-Voigt Profile |
![]() ![]() ![]() | Class to display a Powder Pattern Pseudo-Voigt Profile |
![]() ![]() ![]() | WX Class for Radiation |
![]() ![]() ![]() | A field for a RefinablePar |
![]() ![]() ![]() | WX representation of a RefObj option. This displays the names of the different choices |
![]() ![]() ![]() | This displays all components of a ObjCryst++ Registry |
![]() ![]() ![]() | The base wxCryst class for all RefinableObj objects |
![]() ![]() ![]() | Base wxCryst class for Scatterers |
![]() ![]() ![]() | WxCryst class for ScatteringPowerAtom |
![]() ![]() ![]() | WxCryst class for ScatteringPowerSphere |
![]() ![]() ![]() | WxCryst class for ZScatterer objects |
![]() ![]() | Simple chronometer class, with microsecond precision |
![]() ![]() | Case-insensitive string class From: Guru of the Week #29 e.g |
![]() ![]() | 3D Vector (Blitz++ mimic) for ObjCryst++ |
![]() ![]() | 2D Vector library (Blitz++ mimic) for ObjCryst++ |
![]() ![]() | Vector library (Blitz++ mimic) for ObjCryst++ |
![]() ![]() | Cubic spline interpolation |
![]() ![]() | Output a number as a formatted float: |
![]() ![]() | Format vector as horiz array: |
![]() ![]() | Output a number as a formatted integer: |
![]() ![]() | Output a string with a fixed length (adding necessary space or removing excess characters) : |
![]() ![]() | Output one or several vectors as (a) column(s): |
![]() ![]() | Output vectors as column arrays, with the first 3 columns printed as integers |