Delaunay triangulationIn mathematics and computational geometry, a Delaunay triangulation (also known as a Delone triangulation) for a given set P of discrete points in a general position is a triangulation DT(P) such that no point in P is inside the circumcircle of any triangle in DT(P). Delaunay triangulations maximize the minimum of all the angles of the triangles in the triangulation; they tend to avoid sliver triangles. The triangulation is named after Boris Delaunay for his work on this topic from 1934.
Mesh generationMesh generation is the practice of creating a mesh, a subdivision of a continuous geometric space into discrete geometric and topological cells. Often these cells form a simplicial complex. Usually the cells partition the geometric input domain. Mesh cells are used as discrete local approximations of the larger domain. Meshes are created by computer algorithms, often with human guidance through a GUI , depending on the complexity of the domain and the type of mesh desired.
Triangulation (geometry)In geometry, a triangulation is a subdivision of a planar object into triangles, and by extension the subdivision of a higher-dimension geometric object into simplices. Triangulations of a three-dimensional volume would involve subdividing it into tetrahedra packed together. In most instances, the triangles of a triangulation are required to meet edge-to-edge and vertex-to-vertex. Different types of triangulations may be defined, depending both on what geometric object is to be subdivided and on how the subdivision is determined.
Molecular modellingMolecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies. The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system.
Molecular dynamicsMolecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.
Monte Carlo methodMonte Carlo methods, or Monte Carlo experiments, are a broad class of computational algorithms that rely on repeated random sampling to obtain numerical results. The underlying concept is to use randomness to solve problems that might be deterministic in principle. They are often used in physical and mathematical problems and are most useful when it is difficult or impossible to use other approaches. Monte Carlo methods are mainly used in three problem classes: optimization, numerical integration, and generating draws from a probability distribution.
Delaunay refinementIn mesh generation, Delaunay refinements are algorithms for mesh generation based on the principle of adding Steiner points to the geometry of an input to be meshed, in a way that causes the Delaunay triangulation or constrained Delaunay triangulation of the augmented input to meet the quality requirements of the meshing application. Delaunay refinement methods include methods by Chew and by Ruppert. Chew's second algorithm takes a piecewise linear system (PLS) and returns a constrained Delaunay triangulation of only quality triangles where quality is defined by the minimum angle in a triangle.
3D computer graphics3D computer graphics, sometimes called CGI, 3D-CGI or three-dimensional , are graphics that use a three-dimensional representation of geometric data (often Cartesian) that is stored in the computer for the purposes of performing calculations and rendering , usually s but sometimes s. The resulting images may be stored for viewing later (possibly as an animation) or displayed in real time. 3D computer graphics, contrary to what the name suggests, are most often displayed on two-dimensional displays.
Markov chain Monte CarloIn statistics, Markov chain Monte Carlo (MCMC) methods comprise a class of algorithms for sampling from a probability distribution. By constructing a Markov chain that has the desired distribution as its equilibrium distribution, one can obtain a sample of the desired distribution by recording states from the chain. The more steps that are included, the more closely the distribution of the sample matches the actual desired distribution. Various algorithms exist for constructing chains, including the Metropolis–Hastings algorithm.
Shadow volumeShadow volume is a technique used in 3D computer graphics to add shadows to a rendered scene. They were first proposed by Frank Crow in 1977 as the geometry describing the 3D shape of the region occluded from a light source. A shadow volume divides the virtual world in two: areas that are in shadow and areas that are not. The stencil buffer implementation of shadow volumes is generally considered among the most practical general purpose real-time shadowing techniques for use on modern 3D graphics hardware.
ShaderIn computer graphics, a shader is a computer program that calculates the appropriate levels of light, darkness, and color during the rendering of a 3D scene—a process known as shading. Shaders have evolved to perform a variety of specialized functions in computer graphics special effects and video post-processing, as well as general-purpose computing on graphics processing units. Traditional shaders calculate rendering effects on graphics hardware with a high degree of flexibility.
Cel shadingCel shading or toon shading is a type of non-photorealistic rendering designed to make 3-D computer graphics appear to be flat by using less shading color instead of a shade gradient or tints and shades. A cel shader is often used to mimic the style of a comic book or cartoon and/or give the render a characteristic paper-like texture. There are similar techniques that can make an image look like a sketch, an oil painting or an ink painting. The name comes from cels (short for celluloid), clear sheets of acetate which were painted on for use in traditional 2D animation.
Voronoi diagramIn mathematics, a Voronoi diagram is a partition of a plane into regions close to each of a given set of objects. In the simplest case, these objects are just finitely many points in the plane (called seeds, sites, or generators). For each seed there is a corresponding region, called a Voronoi cell, consisting of all points of the plane closer to that seed than to any other. The Voronoi diagram of a set of points is dual to that set's Delaunay triangulation.
Ray tracing (graphics)In 3D computer graphics, ray tracing is a technique for modeling light transport for use in a wide variety of rendering algorithms for generating . On a spectrum of computational cost and visual fidelity, ray tracing-based rendering techniques, such as ray casting, recursive ray tracing, distribution ray tracing, photon mapping and path tracing, are generally slower and higher fidelity than scanline rendering methods.
Discrete geometryDiscrete geometry and combinatorial geometry are branches of geometry that study combinatorial properties and constructive methods of discrete geometric objects. Most questions in discrete geometry involve finite or discrete sets of basic geometric objects, such as points, lines, planes, circles, spheres, polygons, and so forth. The subject focuses on the combinatorial properties of these objects, such as how they intersect one another, or how they may be arranged to cover a larger object.
Computational geometryComputational geometry is a branch of computer science devoted to the study of algorithms which can be stated in terms of geometry. Some purely geometrical problems arise out of the study of computational geometric algorithms, and such problems are also considered to be part of computational geometry. While modern computational geometry is a recent development, it is one of the oldest fields of computing with a history stretching back to antiquity.
VoxelIn 3D computer graphics, a voxel represents a value on a regular grid in three-dimensional space. As with pixels in a 2D bitmap, voxels themselves do not typically have their position (i.e. coordinates) explicitly encoded with their values. Instead, rendering systems infer the position of a voxel based upon its position relative to other voxels (i.e., its position in the data structure that makes up a single volumetric image). In contrast to pixels and voxels, polygons are often explicitly represented by the coordinates of their vertices (as points).
Rendering (computer graphics)Rendering or image synthesis is the process of generating a photorealistic or non-photorealistic image from a 2D or 3D model by means of a computer program. The resulting image is referred to as the render. Multiple models can be defined in a scene file containing objects in a strictly defined language or data structure. The scene file contains geometry, viewpoint, texture, lighting, and shading information describing the virtual scene. The data contained in the scene file is then passed to a rendering program to be processed and output to a or raster graphics image file.
Graphics softwareIn computer graphics, graphics software refers to a program or collection of programs that enable a person to or models visually on a computer. Computer graphics can be classified into two distinct categories: raster graphics and vector graphics, with further 2D and 3D variants. Many graphics programs focus exclusively on either vector or raster graphics, but there are a few that operate on both. It is simple to convert from vector graphics to raster graphics, but going the other way is harder.
Molecular design softwareMolecular design software is notable software for molecular modeling, that provides special support for developing molecular models de novo. In contrast to the usual molecular modeling programs, such as for molecular dynamics and quantum chemistry, such software directly supports the aspects related to constructing molecular models, including: Molecular graphics interactive molecular drawing and conformational editing building polymeric molecules, crystals, and solvated systems partial charges development g
