Real-time approximation of molecular interaction interfaces based on hierarchical space decomposition

The interaction interface between two molecules can be represented as a bisector surface equidistant from the two sets of spheres of varying radii representing atoms. We recursively divide a box containing both sphere-sets into uniform pairs of sub-boxes. The distance from each new box to each sphere-set is conservatively approximated by an interval, and the number of sphere-box computations is greatly reduced by pre-partitioning each sphere-set using a kd-tree. The subdivision terminates at a specified resolution, creating a box partition (BP) tree. A piecewise linear approximation of the bisector surface is then obtained by traversing the leaves of the BP tree and connecting points equidistant from the sphere-sets. In 124 experiments with up to 16,728 spheres, a bisector surface with a resolution of 1/2⁴ of the original bounding box was obtained in 28.8 ms on average.     

A surface blending approach for displacement features on freeform surfaces

Embedding a number of displacement features into a base surface is common in industrial product design and modeling, where displaced surface regions are blended with the unmodified surface region. The cubic Hermite interpolant is usually adopted for surface blending, in which tangent plane smoothness across the boundary curve is achieved. However, the polynomial degree of the tangent field curve obtained symbolically is considerably higher, and the reduction of the degree of a freeform curve is a non-trivial task. In this work, an approximation surface blending approach is proposed to achieve tangential continuity across the boundary curve. The boundary curve is first offset in the tangent field with the user-specified tolerance, after which it is refined to be compatible with the offset curve for surface blending. Since the boundary curve is offset in a three-dimensional (3D) space, the local self-intersection in the offset curve is addressed in a 2D space by approximately mapping the offset vectors in the respective tangent planes to the parameter space of the base surface. The proposed algorithm is validated using examples, and the normal vector deviation along the boundary curve is investigated.     

Group path covering and distance two labeling of graphs

For a positive integer d, an L(d,1)-labeling f of a graph G is an assignment of integers to the vertices of G such that |f(u)−f(v)|?d if uv∈E(G), and |f(u)−f(v)|?1 if u and u are at distance two. The span of an L(d,1)-labeling f of a graph is the absolute difference between the maximum and minimum integers used by f. The L(d,1)-labeling number of G, denoted by λd,1(G), is the minimum span over all L(d,1)-labelings of G. An L^′(d,1)-labeling of a graph G is an L(d,1)-labeling of G which assigns different labels to different vertices. Denote by the L^′(d,1)-labeling number of G. Georges et al. [Discrete Math. 135 (1994) 103-111] established relationship between the L(2,1)-labeling number of a graph G and the path covering number of Gc, the complement of G. In this paper we first generalize the concept of the path covering of a graph to the t-group path covering. Then we establish the relationship between the L^′(d,1)-labeling number of a graph G and the (d−1)-group path covering number of Gc. Using this result, we prove that and for bipartite graphs G can be computed in polynomial time.     

Necessary optimality conditions for fuzzy variational problems

The main aims of this study are to derive the fuzzy Euler-Lagrange conditions for both fuzzy unconstrained and constrained variational problems based on the concepts of differentiability and integrability of a fuzzy mapping that may be parameterized by the left and right-hand functions of its α-level sets.     

Strong stability of the mono-tubular heat exchanger equation with output feedback

We investigate asymptotic behavior of the C₀-semigroup T(t) associated with the mono-tubular heat exchanger equation with output feedback by a perturbation method. It is shown that T(t) is bounded if a constraint is satisfied by the parameters and the spatial distribution function. Further, applying the Arendt-Batty-Lyubich-Vu theorem, a criterion is established to judge strong stability of T(t).     

Input-output properties of the Page-Hinkley detector

We consider the stochastic input-output properties of a simple non-linear dynamical system, the so-called Page-Hinkley detector, playing a key role in change detection, and also in queuing theory. We show that for L-mixing inputs with negative expectation the output process of this system is L-mixing. The result is applied to get an upper bound for the false alarm rate. The proof is then adapted to get a similar result for the case of random i.i.d. inputs. Possible extensions and open problems are given in the discussion.     

Design of experiments for bivariate binary responses modelled by Copula functions

Optimal design for generalized linear models has primarily focused on univariate data. Often experiments are performed that have multiple dependent responses described by regression type models, and it is of interest and of value to design the experiment for all these responses. This requires a multivariate distribution underlying a pre-chosen model for the data. Here, we consider the design of experiments for bivariate binary data which are dependent. We explore Copula functions which provide a rich and flexible class of structures to derive joint distributions for bivariate binary data. We present methods for deriving optimal experimental designs for dependent bivariate binary data using Copulas, and demonstrate that, by including the dependence between responses in the design process, more efficient parameter estimates are obtained than by the usual practice of simply designing for a single variable only. Further, we investigate the robustness of designs with respect to initial parameter estimates and Copula function, and also show the performance of compound criteria within this bivariate binary setting.     

Rectangle packing with additional restrictions

We formulate a generalization of the NP-complete rectangle packing problem by parameterizing it in terms of packing density, the ratio of rectangle areas, and the aspect ratio of individual rectangles. Then we show that almost all restrictions of this problem remain NP-complete and identify some cases where the answer to the decision problem can be found in constant time.     

Patterns for multigrid equidistributed functions: Application to general parabolas and length estimation

We show that for some special functions (called k-multigrid equidistributed functions), we can compute the limit of the frequency of patterns in the discretization of their graph, when the resolution tends to zero. This result is applied to parabolas. We deduce also that local length estimators almost never converge to the length for the parabolas.     

Monotonic complements for independent data warehouses

Views over databases have regained attention in the context of data warehouses, which are seen as materialized views. In this setting, efficient view maintenance is an important issue, for which the notion of self-maintainability has been identified as desirable. In this paper, we extend the concept of self-maintainability to (query and update) independence within a formal framework, where independence with respect to arbitrary given sets of queries and updates over the sources can be guaranteed. To this end we establish an intuitively appealing connection between warehouse independence and view complements. Moreover, we study special kinds of complements, namely monotonic complements, and show how to compute minimal ones in the presence of keys and foreign keys in the underlying databases. Taking advantage of these complements, an algorithmic approach is proposed for the specification of independent warehouses with respect to given sets of queries and updates. Received: 21 November 2000 / Accepted: 1 May 2001 Published online: 6 September 2001