The development of an artificial organic networks toolkit for LabVIEW

Two of the most challenging problems that scientists and researchers face when they want to experiment with new cutting‐edge algorithms are the time‐consuming for encoding and the difficulties for linking them with other technologies and devices. In that sense, this article introduces the artificial organic networks toolkit for LabVIEW? (AON‐TL) from the implementation point of view. The toolkit is based on the framework provided by the artificial organic networks technique, giving it the potential to add new algorithms in the future based on this technique. Moreover, the toolkit inherits both the rapid prototyping and the easy‐to‐use characteristics of the LabVIEW? software (e.g., graphical programming, transparent usage of other softwares and devices, built‐in programming event‐driven for user interfaces), to make it simple for the end‐user. In fact, the article describes the global architecture of the toolkit, with particular emphasis in the software implementation of the so‐called artificial hydrocarbon networks algorithm. Lastly, the article includes two case studies for engineering purposes (i.e., sensor characterization) and chemistry applications (i.e., blood–brain barrier partitioning data model) to show the usage of the toolkit and the potential scalability of the artificial organic networks technique. © 2015 Wiley Periodicals, Inc.     

QuickFF: A program for a quick and easy derivation of force fields for metal‐organic frameworks from ab initio input

QuickFF is a software package to derive accurate force fields for isolated and complex molecular systems in a quick and easy manner. Apart from its general applicability, the program has been designed to generate force fields for metal‐organic frameworks in an automated fashion. The force field parameters for the covalent interaction are derived from ab initio data. The mathematical expression of the covalent energy is kept simple to ensure robustness and to avoid fitting deficiencies as much as possible. The user needs to produce an equilibrium structure and a Hessian matrix for one or more building units. Afterward, a force field is generated for the system using a three‐step method implemented in QuickFF. The first two steps of the methodology are designed to minimize correlations among the force field parameters. In the last step, the parameters are refined by imposing the force field parameters to reproduce the ab initio Hessian matrix in Cartesian coordinate space as accurate as possible. The method is applied on a set of 1000 organic molecules to show the easiness of the software protocol. To illustrate its application to metal‐organic frameworks (MOFs), QuickFF is used to determine force fields for MIL‐53(Al) and MOF‐5. For both materials, accurate force fields were already generated in literature but they requested a lot of manual interventions. QuickFF is a tool that can easily be used by anyone with a basic knowledge of performing ab initio calculations. As a result, accurate force fields are generated with minimal effort. © 2015 Wiley Periodicals, Inc.     

MOLSIM: A modular molecular simulation software

The modular software MOLSIM for all‐atom molecular and coarse‐grained simulations is presented with focus on the underlying concepts used. The software possesses four unique features: (1) it is an integrated software for molecular dynamic, Monte Carlo, and Brownian dynamics simulations; (2) simulated objects are constructed in a hierarchical fashion representing atoms, rigid molecules and colloids, flexible chains, hierarchical polymers, and cross‐linked networks; (3) long‐range interactions involving charges, dipoles and/or anisotropic dipole polarizabilities are handled either with the standard Ewald sum, the smooth particle mesh Ewald sum, or the reaction‐field technique; (4) statistical uncertainties are provided for all calculated observables. In addition, MOLSIM supports various statistical ensembles, and several types of simulation cells and boundary conditions are available. Intermolecular interactions comprise tabulated pairwise potentials for speed and uniformity and many‐body interactions involve anisotropic polarizabilities. Intramolecular interactions include bond, angle, and crosslink potentials. A very large set of analyses of static and dynamic properties is provided. The capability of MOLSIM can be extended by user‐providing routines controlling, for example, start conditions, intermolecular potentials, and analyses. An extensive set of case studies in the field of soft matter is presented covering colloids, polymers, and crosslinked networks. © 2015 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.     

基于射频前端的GPS软件接收机设计与验证

介绍了基于硬件射频前端的GPS软件接收机设计与验证。针对GPS串行的搜索算法速度慢的缺点，采用了高速的并行码相位搜索算法；设计和实现了码跟踪环和载波跟踪环，并用载波环路来辅助码跟踪环路；综合考虑接收机的动态性和噪声影响，采用最优化设计思想，设计了GPS软件接收机最优环路带宽。采用GPS中频信号采样器采集实际GPS数据，对搜索和跟踪算法进行了验证。测试结果证明所设计的搜索和跟踪方法是有效的，使得用户在微弱信号处理、多路径处理和发展新的算法等方面具有更大的灵活性，为实际的高性能硬件GPS接收机设计提供的重要的基础。     

结构形状优化设计数值方法的研究和应用

本文论述了连续体结构形状优化设计数值方法的研究和应用进展,讨论了结构模型化、灵敏度分析、优化方法改进、优化实用软件开发以及同CAD技术相结合等问题,介绍了在结构优化设计软件MCADS中采用的方法,并通过工程实例说明了结构形状优化设计的应用及其价值。     

基于空间交会的GPS/INS组合导航系统仿真

由于实验务件限制,GPS/INS组合导航系统很难在真实空间交会对接环境中进行GPS/INS组合导航系统性能测试研究。为此,简要设计和实现了基于空间交会的GPS/INS组合导航软件仿真平台,研究了基于空间交会两航天器绝对和相对运动轨迹生成、GPS/INS组合导航系统误差建模、观测数据生成等实现方法,并通过仿真数据分析验证了这种设计方案的可行性,为进一步开展相关研究奠定了基础。     

嵌入式软件GUI自动化测试平台研究

为实现嵌入式软件的GUI自动化测试,本文对嵌入式软件GUI自动化测试现状深入分析,提出了一种无侵入式的GUI自动化测试框架,利用图像采集与信息识别技术实现测试用例结果判断;利用键盘鼠标模拟技术模拟测试用例执行的人机交互;利用脚本语言嵌入技术实现用例编辑与转换、利用嵌入式软件GUI测试自动化控制技术实现用例的自动驱动与执行。在此基础上,设计并研发了嵌入式软件GUI自动化测试平台,能够方便、有效的实现无侵入式的嵌入式GUI自动化测试。     

基于CPCI总线的雷达数据采集与控制系统显控软件设计

CPCI总线作为PCI总线的加固版本,目前已成为计算机上流行的高速外设接口总线。在工业自动化领域,进行数据采集和控制基本上也都是通过这一成熟技术来实现的。本文简要介绍该测量雷达和数据采集与控制系统的基本结构,以及CPCI总线标准,重点分析显控软件的功能需求,采用自顶向下的设计,并在VC环境下基于MFC架构利用多线程和双缓存技术以及多种ActiveX控件进行显控软件设计。实现了对测量雷达的控制以及对雷达回波的原始数据的实时存取和绘制。     

航天通用测发控软件平台设计与应用

随着我国航天器频繁发射的常态化,对航天测发控软件技术的要求也逐渐提高,主要表现在提高软件通用性、自动化程度和数据处理能力三个方面。本文在分析测发控业务需求的基础上,提出了测发控信息全过程可配置、测试数据通用化处理、测试实时判读和试验数据快速后处理的方法,构建了航天通用测发控软件平台,实现了测发控软件的型号通用化,降低了软件研制成本,减少了现场测试人员和现场测试时间,提高了飞行器测发控效率。