▼Foundation Classes | |
Common Definitions | |
▼Concepts | |
Iterators | |
Object Persistence. | |
Class Black Box Testing | To provide a maximum reliability for all BALL classes, each class provides its own test program to ensure that each class compiles and behaves (at least basically) as intended |
Benchmarking of classes. | source/BENCHMARKS/Skeleton_bench.C |
Miscellaneous | |
▼General datastructures | |
Generic Datastructures for Regularly Spaced Data | |
▼Generic Hash Associative Containers | |
Three-dimensional Hash Grid | |
▼Miscellaneous | |
String | An improved version of STL string |
▼Mathematics | |
Analytical Geometry | Representation of analytical geometry functions, using the classes: TAngle, TCircle3, TLine3, TPlane3, TSphere3, TVector3 |
▼Primitive datatypes | |
Representation of angles. | Class TAngle and class Angle |
4x4 Matrix | Matrix representing transformations: class TMatrix4x4 and class Matrix4x4 |
Two-dimensional vectors. | Representation of points and vectors in two-dimensional space: class TVector2 and class Vector2 |
Three-dimensional vector. | Representation of points and vectors in three-dimensional space: class TVector3 and class Vector3 |
Four-dimensional vector. | |
▼Geometric objects | |
Generic three-dimensional box. | |
Generic three-dimensional circle. | |
Generic Line in Three-Dimensional Space. | |
Plane in three-dimensional space. | |
Box | |
Sphere | |
Surface in three-dimensional space. | |
Fast Fourier Transforms | |
Function classes | |
support | |
Operating system support | |
▼Kernel Classes | This chapter contains all relevant information on BALL kernel datastructures.
The hierarchy of the kernel classes looks like this:
|
Molecular Datastructures | |
Iterator Classes | |
▼Miscellaneous | |
Periodic Table of Elements | These classes represent elements and the periodic table of elements. The Element class is used to describe common properties of atoms (e.g., mass, nuclear charge, element symbol). Elements can be retrieved from the PTE object (Periodic Table of Elements) which is a global instance of PTE_ |
Kernel Predicates | |
▼Molecular Modeling | |
▼Energy evaluation (non-MM) | |
Electrostatic energy | |
Miscellaneous | |
▼File Formats | |
Molecular structure file formats | |
Molecular Dynamics Trajectory File Formats | |
▼General Purpose File Formats | |
Support for hierarchical text data. | |
NMR File Formats | |
▼Molecular Mechanics | |
AMBER Force Field. | |
CHARMM Force Field. | |
General Force Field Classes. | |
Rule-based parameter assignment | |
Molecular Dynamics Simulation | |
Energy Minimizer | |
MMFF94 Force Field. | |
Force Field Parameters | |
▼Nuclear Magnetic Resonance Spectroscopy | |
Shift model classes | |
NMR spectra and related classes | |
Shift modules | |
▼QSAR – Quantitative Structure Activity Relationship. | |
Molecular Descriptors | |
Solvation methods | |
▼Molecular Structure | |
Rotamers | |
Radial Distribution Functions | |
Molecular Surface Computation | |
Miscellaneous | |
Creation of peptides | |
Matching of submolecular structures | |
Mapping of molecular structures | |
Geometric property processors. | The applicators, processors, and collectors described in this chapter are used to extract geometric properties out of a given molecular object or to extract parts of these objects according to their geometric properties |
Docking of molecular structures | |
X-Ray Crystallography | |
▼Visualisation | |
▼Datatypes for the VIEW framework | |
Different color classes | |
Format conversion classes used by the color classes | |
Helper Base Classes for derived GeometricObject 's | |
QT Dialogs | |
▼Kernel | |
Client/Server request handling | |
▼Widget connectivity and message queuing | |
Messages | |
Geometric primitives and their management | |
Setup of the Stage, Camera and LightSources | |
Other classes | |
Model Processors | |
Geometric Objects | |
Renderer | |
Modular Widgets | |
▼Python | BALL provides classes for the extension of Python, an object oriented script language. Since the language concepts of C++ and Python are rather dissimilar, several concepts had to be ported and modified. This chapter describes the BALL classes that implement these interface classes |
Python extensions | |
Common Mathematical Functions | Namespace: BALL::Maths |