MetaMol: high-quality visualization of molecular skin surface

Modeling and visualizing molecular surfaces is an important and challenging task in bioinformatics. Such surfaces play an essential role in better understanding the chemical and physical properties of molecules. However, constructing and displaying molecular surfaces requires complex algorithms. In this article we introduce MetaMol, a new program that generates high-quality images in interactive time. In contrast with existing software that discretizes the surface with triangles or grids, our program is based on a GPU accelerated ray-casting algorithm that directly uses the piecewise-defined algebraic equation of the molecular skin surface. As a result, both better performances and higher quality are obtained.     

Black-Box Correctness Tests for Basic Parallel Data Structures

Operations on basic data structures such as queues, priority queues, stacks, and counters can dominate the execution time of a parallel program due to both their frequency and their coordination and contention overheads. There are considerable performance payoffs in developing highly optimized, asynchronous, distributed, cache-conscious, parallel implementations of such data structures. Such implementations may employ a variety of tricks to reduce latencies and avoid serial bottlenecks, as long as the semantics of the data structure are preserved. The complexity of the implementation and the difficulty in reasoning about asynchronous systems increases concerns regarding possible bugs in the implementation. In this paper we consider postmortem, black-box procedures for testing whether a parallel data structure behaved correctly. We present the first systematic study of algorithms and hardness results for such testing procedures, focusing on queues, priority queues, stacks, and counters, under various important scenarios. Our results demonstrate the importance of selecting test data such that distinct values are inserted into the data structure (as appropriate). In such cases we present an O(n) time algorithm for testing linearizable queues, an O(n log n) time algorithm for testing linearizable priority queues, and an O( np ² ) time algorithm for testing sequentially consistent queues, where n is the number of data structure operations and p is the number of processors. In contrast, we show that testing such data structures for executions with arbitrary input values is NP-complete. Our results also help clarify the thresholds between scenarios that admit polynomial time solutions and those that are NP-complete. Our algorithms are the first nontrivial algorithms for these problems.     

QDENSITY—A Mathematica Quantum Computer simulation

This Mathematica 5.2 package¹ is a simulation of a Quantum Computer. The program provides a modular, instructive approach for generating the basic elements that make up a quantum circuit. The main emphasis is on using the density matrix, although an approach using state vectors is also implemented in the package. The package commands are defined in Qdensity.m which contains the tools needed in quantum circuits, e.g., multiqubit kets, projectors, gates, etc. Selected examples of the basic commands are presented here and a tutorial notebook, Tutorial.nb is provided with the package (available on our website) that serves as a full guide to the package. Finally, application is made to a variety of relevant cases, including Teleportation, Quantum Fourier transform, Grover's search and Shor's algorithm, in separate notebooks: QFT.nb, Teleportation.nb, Grover.nb and Shor.nb where each algorithm is explained in detail. Finally, two examples of the construction and manipulation of cluster states, which are part of “one way computing” ideas, are included as an additional tool in the notebook Cluster.nb. A Mathematica palette containing most commands in QDENSITY is also included: QDENSpalette.nb.

Program summary

Title of program: QDENSITYCatalogue identifier: ADXH_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADXH_v1_0Program available from: CPC Program Library, Queen's University of Belfast, N. IrelandOperating systems: Any which supports Mathematica; tested under Microsoft Windows XP, Macintosh OS X, and Linux FC4Programming language used: Mathematica 5.2No. of bytes in distributed program, including test data, etc.: 180 581No. of lines in distributed program, including test data, etc.: 19 382Distribution format: tar.gzMethod of solution: A Mathematica package is provided which contains commands to create and analyze quantum circuits. Several Mathematica notebooks containing relevant examples: Teleportation, Shor's Algorithm and Grover's search are explained in detail. A tutorial, Tutorial.nb is also enclosed.     

Software assessment using metrics: A comparison across large C++ and Java systems

This paper presents an assessment method to evaluate the quality of object oriented software systems. The assessment method is based on source code abstraction, object–oriented metrics and graphical representation. The metrics used and the underlying model representing the software are presented. The assessment method experiment is part of an industrial research effort with the Bell Canada Quality Engineering and Research Group. It helps evaluators assess the quality and risks associated with software by identifying code fragments presenting unusual characteristics. The assessment method evaluates object–oriented software systems at three levels of granularity: system level, class level and method level. One large C++ and eight Java software systems, for a total of over one million lines of code, are presented as case studies. A critical analysis of the results is presented comparing the systems and the two languages.     

Histology, histochemistry and stereology of the adipose fin of Prochilodus lineatus

The adipose fin is small, nonpared, and usually located medially between the dorsal and caudal fin. Its taxonomic occurrence is very restrict; thus, it represents an important trace for taxon distinction. As it does not play a known vital physiological roll and it is easily removed, it is commonly used in marking and recapture studies. The present study characterizes the adipose fin of Prochilodus lineatus, as it is poorly explored by the literature. The adipose fin consists basically of a loose connective core, covered by a stratified epithelium supported by collagen fibers. At the epithelium, pigmented cells and alarm substance cells are found. Despite the name, adipocytes or lipid droplets are not observed on the structure of the fin.     

Underwater Vehicle Localization with Complementary Filter: Performance Analysis in the Shallow Water Environment

Rapid development of underwater technology during the last two decades yielded more affordable sensors and underwater vehicles, and, as a result, expanded their use from exclusively offshore industry towards smaller interdisciplinary research groups. Regardless of application, knowing the location of the vehicle operating underwater is crucial. Relatively inexpensive solution is sensor fusion based on a dynamic model of the vehicle aided by a Doppler Velocity Log and a Ultra-Short Base Line position system. Raw data from the sensors are highly asynchronous and susceptible to outliers, especially in shallow water environment. This paper presents detailed sensor analysis based on experimental data gathered in shallow waters, identifies outliers, presents an intuitive and simple sensor fusion algorithm and finally, discusses outlier rejection. The approach has been experimentally verified on medium size remotely operated vehicle.     

Strongdeco: Expansion of analytical,strongly correlated quantum states into a many-body basis

We provide a Mathematica code for decomposing strongly correlated quantum states described by a first-quantized, analytical wave function into many-body Fock states. Within them, the single-particle occupations refer to the subset of Fock–Darwin functions with no nodes. Such states, commonly appearing in two-dimensional systems subjected to gauge fields, were first discussed in the context of quantum Hall physics and are nowadays very relevant in the field of ultracold quantum gases. As important examples, we explicitly apply our decomposition scheme to the prominent Laughlin and Pfaffian states. This allows for easily calculating the overlap between arbitrary states with these highly correlated test states, and thus provides a useful tool to classify correlated quantum systems. Furthermore, we can directly read off the angular momentum distribution of a state from its decomposition. Finally we make use of our code to calculate the normalization factors for Laughlin?s famous quasi-particle/quasi-hole excitations, from which we gain insight into the intriguing fractional behavior of these excitations.Program summaryProgram title: StrongdecoCatalogue identifier: AELA_v1_0Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AELA_v1_0.htmlProgram obtainable from: CPC Program Library, Queen?s University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 5475No. of bytes in distributed program, including test data, etc.: 31 071Distribution format: tar.gzProgramming language: MathematicaComputer: Any computer on which Mathematica can be installedOperating system: Linux, Windows, MacClassification: 2.9Nature of problem: Analysis of strongly correlated quantum states.Solution method: The program makes use of the tools developed in Mathematica to deal with multivariate polynomials to decompose analytical strongly correlated states of bosons and fermions into a standard many-body basis. Operations with polynomials, determinants and permanents are the basic tools.Running time: The distributed notebook takes a couple of minutes to run.     

Closed-loop stable model predictive control of integrating systems with dead time

Model predictive control (MPC) applications in the process industry usually deal with process systems that show time delays (dead times) between the system inputs and outputs. Also, in many industrial applications of MPC, integrating outputs resulting from liquid level control or recycle streams need to be considered as controlled outputs. Conventional MPC packages can be applied to time-delay systems but stability of the closed loop system will depend on the tuning parameters of the controller and cannot be guaranteed even in the nominal case. In this work, a state space model based on the analytical step response model is extended to the case of integrating time systems with time delays. This model is applied to the development of two versions of a nominally stable MPC, which is designed to the practical scenario in which one has targets for some of the inputs and/or outputs that may be unreachable and zone control (or interval tracking) for the remaining outputs. The controller is tested through simulation of a multivariable industrial reactor system.     

Effect of high temperature annealing on texture and microstructure on an AISI-444 ferritic stainless steel

AISI 444 is a Mo-alloyed ferritic stainless steel which presents good naphthenic corrosion resistance, making it attractive for applications in petroleum refining plants; however, good formability is also important. To achieve good formability with this alloy the annealing process is crucial. The annealing temperature in ferritic stainless steel is usually around 850 °C, which falls in the range of sigma phase precipitation. A means to avoid this precipitation is to anneal at temperatures around 1000 °C followed by rapid cooling. Annealing at high temperatures can cause grain growth and carbide or nitride precipitation which can result in a reduction of room temperature toughness. In this paper, the rolling and recrystallization textures of AISI 444 steel were studied in samples cold rolled with different thickness reductions (30%, 60%, 80% and 90%) followed by annealing at 955, 980 and 1010 °C. Aspects of grain size and carbide precipitation after annealing were characterized using EBSD and AFM. The material drawability was analyzed through strain rate or Lankford (r) coefficients calculated from texture results.