Search results for "Computation"
showing 10 items of 7362 documents
GEPOL: An improved description of molecular surfaces II. Computing the molecular area and volume
1991
The algorithm used by the program GEPOL for a finer description of molecular surface (for a fast calculation of molecular area and volume and for an efficient selection of sampling points) is presented in detail. Different types of surfaces such as van der Waals and Richard's molecular surfaces can be computed. As we described in the first article (J.L. Pascual-Ahuir and E. Silla, J. Comp. Chem., 11, 1047(1990)), GEPOL begins by building a set of spherical surfaces which fill the space which is not solvent accessible. In this second article, a triangular tessellation approach to select the parts of these spherical surfaces which form the molecular surface is described. By using a data coded…
Electrostatic interaction of a solute with a continuum. Improved description of the cavity and of the surface cavity bound charge distribution.
1987
Algorithms for a finer description of cavities in continuous media and for a more efficient selection of sampling points on the cavity surface are described. Applications to the evaluation of solute surface and volume and to the calculation of the solute-solvent electrostatic interaction energy, as well as of the cavitation energy are shown as examples.
Geometric contacts of surfaces immersed in Rn, n⩾5
2009
Abstract We study the extrinsic geometry of surfaces immersed in R n , n ⩾ 5 , by analyzing their contacts with different standard geometrical models, such as hyperplanes and hyperspheres. We investigate the relation between different types of contact and the properties of the curvature ellipses at each point. In particular, we focalize our attention on the hyperspheres having contacts of corank two with the surface. This leads in a natural way to the concept of umbilical focus and umbilic curvature.
From A Medial Surface To A Mesh
2012
Medial surfaces are well-known and interesting surface skeletons. As such, they can describe the topology and the geometry of a 3D closed object. The link between an object and its medial surface is also intuitively understood by people. We want to exploit such skeletons to use them in applications like shape creation and shape deformation. For this purpose, we need to define medial surfaces as Shape Representation Models (SRMs). One of the very first task of a SRM is to offer a visualization of the shape it describes. However, achieving this with a medial surface remains a challenging problem. In this paper, we propose a method to build a mesh that approximates an object only described by …
Morphological Analysis of Binary Scene in APR Integrated Environment
2009
This paper describes principles of binary scene [1] morphological analysis in script based application - APR (Analysis, Processing and Recognition). The aim of the method is to find object on the scene and then to describe theirs basic features like edges, neighbors and surface [2]. The algorithm construction gives benefits in terms speed as well as to computation costs, at the same time being capable of presenting number of attributes values for scene and each of the objects. There are also some practical algorithm applications showed.
Curvilinear constraints for free form deformations on subdivision surfaces
2010
This paper presents a method to deform a subdivision surface with curvilinear constraints. It combines an intuitive free form deformation with a Loop subdivision algorithm. The main advantage of this method of deformation is that it uses only vertices of an object and satisfies the geometrical constraints provided by the user. It permits us to control the final shape of the deformed object, defining the range (i.e. the impact) of the deformation before applying it. The deformation takes into account the Loop properties to follow the subdivision scheme, allowing the user to fix some curvilinear constraints at the subdivision level he works on and to render the final object at the level he wa…
Ab Initio Calculations of Hydroxyl Impurities in CaF2
2012
OH– in CaF2 crystal and the (111) surface have been studied by using density functional theory (DFT) with hybrid exchange potentials, namely, DFT-B3PW. Three bulk and 20 surface OH– configurations ...
Design and analysis of a one-dimensional sea surface simulator using the sum-of-sinusoids principle
2015
Simulators for sea surface waves are useful for many practical applications, such as the construction of offshore structures and ocean surface animations. This paper studies three methods for the design of one-dimensional sea surface waves simulators with given wave spectra using the sum-of-sinusoids (SOS) principle. The wave spectrum provides insight into important statistical properties of the sea surface waves, such as the autocorrelation function (ACF) of the sea surface waves, significant wave height, and the moments of the spectrum. The sea surface simulator is designed by applying the concept of deterministic channel modelling on two main classical wave spectra, namely the Pierson-Mo…
GEPOL: An improved description of molecular surfaces. I. Building the spherical surface set
1990
The algorithm used by the program GEPOL to compute the Molecular Surface (MS), as defined by Richards, is presented in detail. GEPOL starts like other algorithms from a set of spheres with van der Waals radii, centered on the atoms or group of atoms of the molecule. GEPOL computes the MS by first searching the spaces inaccessible to the solvent and consequently filling them with a new set of spheres. Here we study the behavior of the method with its parameters, presenting several examples of application.
INITIAL PARAMETRIC REPRESENTATION OF BLOBS
2009
Blobs, developed by J.F. Blinn in 1982, are the implicit surfaces obtained by composition of a real numerical function and a distance function. Since, many authors (C. Murakami, H. Nishimura, G. Wyvill…) defined their own function of density, from these implicit surfaces are interesting from several points of view. In particular, their fusion makes it possible to easily obtain an implicit equation of resulting surface. However, these surfaces do not admit a parametric equation yet. In this article, we will establish the parametric equation of two blobs in fusion, defined by the function of density of C. Murakami, by using an algebraic method. Then, we will develop another method, based on …