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LAGUERRE-INTERSECTION METHOD FOR IMPLICIT SOLVATION. 隐式解的拉盖尔-交点法。
Q4 Mathematics Pub Date : 2018-03-01 Epub Date: 2018-03-29 DOI: 10.1142/s0218195918500012
Michelle Hatch Hummel, Bihua Yu, Carlos Simmerling, Evangelos A Coutsias

Explicit solvent molecular dynamics simulations of a macromolecule are slow as the number of solvent atoms considered typically increases by order of magnitude. Implicit methods introduce surface-dependent corrections to the force field, gaining speed at the expense of accuracy. Properties such as molecular interface surfaces, volumes and cavities are captured by Laguerre tessellations of macromolecules. However, Laguerre cells of exterior atoms tend to be overly large or unbounded. Our method, the inclusion-exclusion based Laguerre-Intersection method, caps cells in a physically accurate manner by considering the intersection of the space-filling diagram with the Laguerre tessellation. We optimize an adjustable parameter, the weight, to ensure the areas and volumes of capped cells exposed to solvent are as close as possible, on average, to those computed from equilibrated explicit solvent simulations. The contact planes are radical planes, meaning that as the solvent weight is varied, interior cells remain constant. We test the consistency of our model using a high-quality trajectory of HIV-protease, a dimer with flexible loops and open-close transitions. We also compare our results with interval-arithmetic Gauss-Bonnet based method. Optimal solvent parameters quickly converge, which we use to illustrate the increased fidelity of the Laguerre-Intersection method over two recently proposed methods as compared to the explicit model.

一个大分子的显式溶剂分子动力学模拟是缓慢的,因为所考虑的溶剂原子的数量通常以数量级增加。隐式方法引入了依赖于表面的力场修正,以牺牲精度来获得速度。诸如分子界面表面、体积和空腔等特性是由大分子的拉盖尔镶嵌捕获的。然而,外部原子的拉盖尔细胞往往过大或无界。我们的方法,基于包容-排除的拉盖尔-交集方法,通过考虑空间填充图与拉盖尔镶嵌的交集,以一种物理上准确的方式来覆盖细胞。我们优化了一个可调参数——重量,以确保暴露在溶剂中的盖帽细胞的面积和体积,平均而言,尽可能接近从平衡的显式溶剂模拟中计算出来的结果。接触面是基面,这意味着随着溶剂重量的变化,内部细胞保持不变。我们使用hiv蛋白酶的高质量轨迹来测试我们模型的一致性,这是一种具有柔性环和开合转换的二聚体。我们还将结果与基于区间算法的高斯-博内方法进行了比较。最佳溶剂参数快速收敛,我们用它来说明与显式模型相比,最近提出的两种方法相比,Laguerre-Intersection方法的保真度增加。
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引用次数: 0
On Optimal Polyline Simplification using the Hausdorff and Fréchet Distance 基于Hausdorff和fracimchet距离的最优折线化简
Q4 Mathematics Pub Date : 2018-03-01 DOI: 10.4230/LIPIcs.SoCG.2018.56
M. V. Kreveld, M. Löffler, Lionov Wiratma
We revisit the classical polygonal line simplification problem and study it using the Hausdorff distance and Fr'echet distance. Interestingly, no previous authors studied line simplification under these measures in its pure form, namely: for a given $varepsilon$ > 0, choose a minimum size subsequence of the vertices of the input such that the Hausdorff or Fr'echet distance between the input and output polylines is at most $varepsilon$. We analyze how the well-known Douglas-Peucker and Imai-Iri simplification algorithms perform compared to the optimum possible, also in the situation where the algorithms are given a considerably larger error threshold than $varepsilon$. Furthermore, we show that computing an optimal simplification using the undirected Hausdorff distance is NP-hard. The same holds when using the directed Hausdorff distance from the input to the output polyline, whereas the reverse can be computed in polynomial time. Finally, to compute the optimal simplification from a polygonal line consisting of $n$ vertices under the Fr'echet distance, we give an $O(kn^5)$ time algorithm that requires $O(kn^2)$ space, where $k$ is the output complexity of the simplification.
我们重新审视了经典的多边形线化简问题,并利用Hausdorff距离和Fr' cheet距离对其进行了研究。有趣的是,以前没有作者在这些度量下以其纯粹的形式研究线简化,即:对于给定的$varepsilon$ > 0,选择输入顶点的最小大小子序列,使得输入和输出折线之间的Hausdorff或Fr echet距离最多为$varepsilon$。我们分析了著名的Douglas-Peucker和Imai-Iri简化算法与最优可能算法相比的表现,以及算法被赋予比$varepsilon$大得多的错误阈值的情况。此外,我们证明了使用无向Hausdorff距离计算最优简化是np困难的。当使用从输入到输出折线的有向豪斯多夫距离时也是如此,而反过来可以在多项式时间内计算。最后,为了计算由$n$个顶点组成的多边形线在Fr'echet距离下的最优化简,我们给出了$O(kn^5)$时间算法,该算法需要$O(kn^2)$空间,其中$k$为化简的输出复杂度。
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引用次数: 25
The density of expected persistence diagrams and its kernel based estimation 期望持久性图的密度及其基于核的估计
Q4 Mathematics Pub Date : 2018-02-28 DOI: 10.4230/LIPIcs.SoCG.2018.26
F. Chazal, Vincent Divol
Persistence diagrams play a fundamental role in Topological Data Analysis where they are used as topological descriptors of filtrations built on top of data. They consist in discrete multisets of points in the plane $mathbb{R}^2$ that can equivalently be seen as discrete measures in $mathbb{R}^2$. When the data come as a random point cloud, these discrete measures become random measures whose expectation is studied in this paper. First, we show that for a wide class of filtrations, including the v{C}ech and Rips-Vietoris filtrations, the expected persistence diagram, that is a deterministic measure on $mathbb{R}^2$ , has a density with respect to the Lebesgue measure. Second, building on the previous result we show that the persistence surface recently introduced in [Adams & al., Persistence images: a stable vector representation of persistent homology] can be seen as a kernel estimator of this density. We propose a cross-validation scheme for selecting an optimal bandwidth, which is proven to be a consistent procedure to estimate the density.
持久性图在拓扑数据分析中扮演着重要的角色,它们被用作构建在数据之上的过滤的拓扑描述符。它们由平面$mathbb{R}^2$中的离散多集点组成,这些点可以等价地看作$mathbb{R}^2$中的离散测度。当数据以随机点云的形式出现时,这些离散测度变成随机测度,本文研究了随机测度的期望。首先,我们证明了对于一类广泛的过滤,包括v{C}ech和ripps - vietoris过滤,期望持久性图,即$mathbb{R}^2$上的确定性度量,相对于Lebesgue度量具有密度。其次,基于之前的结果,我们表明最近在[Adams & al., persistence images: persistent homology的稳定向量表示]中引入的持久性表面可以被视为该密度的核估计器。我们提出了一种选择最优带宽的交叉验证方案,该方案被证明是估计密度的一致过程。
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引用次数: 47
Scalable Exact Visualization of Isocontours in Road Networks via Minimum-Link Paths 基于最小链路路径的道路网络等高线的可伸缩精确可视化
Q4 Mathematics Pub Date : 2018-02-27 DOI: 10.4230/LIPIcs.ESA.2016.7
M. Baum, Thomas Bläsius, Andreas Gemsa, Ignaz Rutter, Franziska Wegner
Isocontours in road networks represent the area that is reachable from a source within a given resource limit. We study the problem of computing accurate isocontours in realistic, large-scale networks. We propose isocontours represented by polygons with minimum number of segments that separate reachable and unreachable components of the network. Since the resulting problem is not known to be solvable in polynomial time, we introduce several heuristics that run in (almost) linear time and are simple enough to be implemented in practice. A key ingredient is a new practical linear-time algorithm for minimum-link paths in simple polygons. Experiments in a challenging realistic setting show excellent performance of our algorithms in practice, computing near-optimal solutions in a few milliseconds on average, even for long ranges.
道路网络中的等高线表示在给定的资源限制内从一个源可以到达的区域。我们研究了在现实的大规模网络中计算精确等高线的问题。我们提出了用多边形表示的等等高线,这些多边形具有最小数量的片段,可以分离网络中可达和不可达的组件。由于所得到的问题不知道是否能在多项式时间内解决,我们引入了几个启发式方法,它们在(几乎)线性时间内运行,并且足够简单,可以在实践中实现。一种新的实用的线性时间算法是求解简单多边形中最小链路路径的关键。在具有挑战性的现实环境中进行的实验表明,我们的算法在实践中表现出色,即使是长距离,平均也可以在几毫秒内计算出接近最优的解决方案。
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引用次数: 4
Median Shapes 中位数的形状
Q4 Mathematics Pub Date : 2018-02-14 DOI: 10.20382/jocg.v10i1a12
Yunfeng Hu, M. Hudelson, B. Krishnamoorthy, Altansuren Tumurbaatar, K. Vixie
We introduce and begin to explore the mean and median of finite sets of shapes represented as integral currents. The median can be computed efficiently in practice, and we focus most of our theoretical and computational attention on medians. We consider questions on the existence and regularity of medians. While the median might not exist in all cases, we show that a mass-regularized median is guaranteed to exist. When the input shapes are modeled by integral currents with shared boundaries in codimension $1$, we show that the median is guaranteed to exist, and is contained in the emph{envelope} of the input currents. On the other hand, we show that medians can be emph{wild} in this setting, and smooth inputs can generate non-smooth medians. For higher codimensions, we show that emph{books} are minimizing for a finite set of $1$-currents in $Bbb{R}^3$ with shared boundaries. As part of this proof, we present a new result in graph theory---that emph{cozy} graphs are emph{comfortable}---which should be of independent interest. Further, we show that regular points on the median have book-like tangent cones in this case. From the point of view of computation, we study the median shape in the settings of a finite simplicial complex. When the input shapes are represented by chains of the simplicial complex, we show that the problem of finding the median shape can be formulated as an integer linear program. This optimization problem can be solved as a linear program in practice, thus allowing one to compute median shapes efficiently. We provide open source code implementing our methods, which could also be used by anyone to experiment with ideas of their own. The software could be accessed at href{https://github.com/tbtraltaa/medianshape}{https://github.com/tbtraltaa/medianshape}.
我们引入并开始探索用积分电流表示的有限形状集的均值和中值。中位数在实践中是可以高效地计算出来的,我们的理论和计算重点主要集中在中位数上。我们考虑中位数的存在性和规律性问题。虽然中位数可能不是在所有情况下都存在,但我们证明了质量正则化的中位数是保证存在的。当输入形状由在余维$1$中具有共享边界的积分电流建模时,我们证明了中位数是保证存在的,并且包含在输入电流的emph{包络}中。另一方面,我们证明了中位数在这种情况下可能emph{是}不稳定的,平滑的输入可能产生不平滑的中位数。对于更高的共维数,我们证明了emph{书籍}对于具有共享边界的$Bbb{R}^3$中的$1$ -电流的有限集是最小化的。作为这个证明的一部分,我们提出了图论中的一个新结果——emph{舒适}图是emph{舒适}的——这应该是一个独立的兴趣。进一步,我们证明了中值上的正则点在这种情况下具有类似书本的切线锥。从计算的角度出发,研究了有限简单复形条件下的中值形状。当输入形状由简单复形链表示时,我们证明了寻找中值形状的问题可以表述为一个整数线性规划。这个优化问题在实际中可以作为一个线性规划来解决,从而可以有效地计算中值形状。我们提供了实现我们的方法的开放源代码,任何人都可以用它来试验自己的想法。该软件可通过href{https://github.com/tbtraltaa/medianshape}{https://github.com/tbtraltaa/medianshape}访问。
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引用次数: 5
Optimal Morphs of Planar Orthogonal Drawings 平面正交图的最优形态
Q4 Mathematics Pub Date : 2018-01-08 DOI: 10.4230/LIPIcs.SoCG.2018.42
A. V. Goethem, Kevin Verbeek
We describe an algorithm that morphs between two planar orthogonal drawings $Gamma_I$ and $Gamma_O$ of a connected graph $G$, while preserving planarity and orthogonality. Necessarily $Gamma_I$ and $Gamma_O$ share the same combinatorial embedding. Our morph uses a linear number of linear morphs (linear interpolations between two drawings) and preserves linear complexity throughout the process, thereby answering an open question from Biedl et al. Our algorithm first unifies the two drawings to ensure an equal number of (virtual) bends on each edge. We then interpret bends as vertices which form obstacles for so-called wires: horizontal and vertical lines separating the vertices of $Gamma_O$. These wires define homotopy classes with respect to the vertices of $G$ (for the combinatorial embedding of $G$ shared by $Gamma_I$ and $Gamma_O$). These homotopy classes can be represented by orthogonal polylines in $Gamma_I$. We argue that the structural difference between the two drawings can be captured by the spirality of the wires in $Gamma_I$, which guides our morph from $Gamma_I$ to $Gamma_O$.
我们描述了一个在连通图$G$的两个平面正交图$Gamma_I$和$Gamma_O$之间变换的算法,同时保持了平面性和正交性。必须$Gamma_I$和$Gamma_O$共享相同的组合嵌入。我们的变形使用线性数量的线性变形(两幅图之间的线性插值),并在整个过程中保持线性复杂性,从而回答了Biedl等人提出的一个开放性问题。我们的算法首先统一了两个图纸,以确保每个边缘上的(虚拟)弯曲数量相等。然后我们将弯曲解释为顶点,这些顶点构成了所谓的线的障碍:将$Gamma_O$的顶点分开的水平线和垂直线。这些线定义了关于$G$顶点的同伦类(对于$G$由$Gamma_I$和$Gamma_O$共享的组合嵌入)。这些同伦类可以用$Gamma_I$中的正交折线表示。我们认为,这两幅图之间的结构差异可以通过$Gamma_I$中的螺旋线来捕捉,这引导了我们从$Gamma_I$到$Gamma_O$的变化。
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引用次数: 7
Time-Space Trade-Offs for Computing Euclidean Minimum Spanning Trees 计算欧几里得最小生成树的时空权衡
Q4 Mathematics Pub Date : 2017-12-18 DOI: 10.1007/978-3-319-77404-6_9
Bahareh Banyassady, Luis Barba, Wolfgang Mulzer
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引用次数: 4
ICVG : Practical Constructive Volume Geometry for Indirect Visualization ICVG:用于间接可视化的实用构造体几何
Q4 Mathematics Pub Date : 2017-10-31 DOI: 10.5121/IJCGA.2017.7401
Mark Laprairie, Howard J. Hamilton, A. Geiger
The task of creating detailed three dimensional virtual worlds for interactive entertainment software can be simplified by using Constructive Solid Geometry (CSG) techniques. CSG allows artists to combine primitive shapes, visualized through polygons, into complex and believable scenery. Constructive Volume Geometry (CVG) is a super-set of CSG that operates on volumetric data, which consists of values recorded at constant intervals in three dimensions of space. To allow volumetric data to be integrated into existing frameworks, indirect visualization is performed by constructing and visualizing polygon meshes corresponding to the implicit surfaces in the volumetric data. The Indirect CVG (ICVG) algebra, which provides constructive volume geometry operators appropriate to volumetric data that will be indirectly visualized is introduced. ICVG includes operations analogous to the union, difference, and intersection operators in the standard CVG algebra, as well as new operations. Additionally, a series of volumetric primitives well suited to indirect visualization is defined.
为交互式娱乐软件创建详细的三维虚拟世界的任务可以通过使用构造实体几何(CSG)技术来简化。CSG允许艺术家将通过多边形可视化的原始形状组合成复杂可信的场景。构造体几何(CVG)是对体积数据进行运算的CSG的超级集合,体积数据由在三维空间中以恒定间隔记录的值组成。为了允许将体积数据集成到现有框架中,通过构建和可视化与体积数据中的隐式曲面相对应的多边形网格来执行间接可视化。介绍了间接CVG(ICVG)代数,它提供了适用于将被间接可视化的体积数据的构造性体积几何算子。ICVG包括类似于标准CVG代数中的并集、差分和交集运算符的运算,以及新的运算。此外,还定义了一系列非常适合间接可视化的体积基元。
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引用次数: 1
Orthogonal Terrain Guarding is NP-complete 正交地形守卫是np完全的
Q4 Mathematics Pub Date : 2017-10-01 DOI: 10.4230/LIPIcs.SoCG.2018.11
Édouard Bonnet, P. Giannopoulos
A terrain is an x-monotone polygonal curve, i.e., successive vertices have increasing x-coordinates. Terrain Guarding can be seen as a special case of the famous art gallery problem where one has to place at most $k$ guards on a terrain made of $n$ vertices in order to fully see it. In 2010, King and Krohn showed that Terrain Guarding is NP-complete [SODA '10, SIAM J. Comput. '11] thereby solving a long-standing open question. They observe that their proof does not settle the complexity of Orthogonal Terrain Guarding where the terrain only consists of horizontal or vertical segments; those terrains are called rectilinear or orthogonal. Recently, Ashok et al. [SoCG'17] presented an FPT algorithm running in time $k^{O(k)}n^{O(1)}$ for Dominating Set in the visibility graphs of rectilinear terrains without 180-degree vertices. They ask if Orthogonal Terrain Guarding is in P or NP-hard. In the same paper, they give a subexponential-time algorithm running in $n^{O(sqrt n)}$ (actually even $n^{O(sqrt k)}$) for the general Terrain Guarding and notice that the hardness proof of King and Krohn only disproves a running time $2^{o(n^{1/4})}$ under the ETH. Hence, there is a significant gap between their $2^{O(n^{1/2} log n)}$-algorithm and the no $2^{o(n^{1/4})}$ ETH-hardness implied by King and Krohn's result. In this paper, we answer those two remaining questions. We adapt the gadgets of King and Krohn to rectilinear terrains in order to prove that even Orthogonal Terrain Guarding is NP-complete. Then, we show how their reduction from Planar 3-SAT (as well as our adaptation for rectilinear terrains) can actually be made linear (instead of quadratic).
地形是一条x单调多边形曲线,即连续的顶点具有递增的x坐标。地形守卫可以看作是著名的艺术画廊问题的一个特例,即玩家必须在由$n$个顶点组成的地形上放置最多$k$个守卫才能完全看到它。2010年,King和Krohn证明了地形守卫是np完全的[SODA '10, SIAM J. Comput]。[11]从而解决了一个长期悬而未决的问题。他们观察到,他们的证明并不能解决地形仅由水平或垂直部分组成的正交地形防护的复杂性;这些地形被称为直线或正交。最近,Ashok等[SoCG'17]提出了一种在没有180度顶点的直线地形可见性图中支配集实时运行$k^{O(k)}n^{O(1)}$的FPT算法。他们问正交地形守卫是P还是NP-hard。在同一篇论文中,他们给出了一个运行在$n^{O(sqrt n)}$(实际上甚至$n^{O(sqrt k)}$)下的亚指数时间算法,并注意到King和Krohn的硬度证明只是在ETH下反驳了运行时间$2^{o(n^{1/4})}$。因此,他们的$2^{O(n^{1/2} log n)}$ -算法与King和Krohn的结果所暗示的没有$2^{o(n^{1/4})}$ eth硬度之间存在显著差距。在本文中,我们将回答这两个问题。为了证明即使是正交地形防护也是np完全的,我们将King和Krohn的小工具应用于直线地形。然后,我们展示了它们如何从Planar 3-SAT(以及我们对直线地形的适应)减少实际上是线性的(而不是二次的)。
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引用次数: 9
On the Parameterized Complexity of Red-Blue Points Separation 红蓝点分离的参数化复杂度
Q4 Mathematics Pub Date : 2017-09-04 DOI: 10.4230/LIPIcs.IPEC.2017.8
Édouard Bonnet, P. Giannopoulos, M. Lampis
We study the following geometric separation problem: Given a set $R$ of red points and a set $B$ of blue points in the plane, find a minimum-size set of lines that separate $R$ from $B$. We show that, in its full generality, parameterized by the number of lines $k$ in the solution, the problem is unlikely to be solvable significantly faster than the brute-force $n^{O(k)}$-time algorithm, where $n$ is the total number of points. Indeed, we show that an algorithm running in time $f(k)n^{o(k/ log k)}$, for any computable function $f$, would disprove ETH. Our reduction crucially relies on selecting lines from a set with a large number of different slopes (i.e., this number is not a function of $k$). Conjecturing that the problem variant where the lines are required to be axis-parallel is FPT in the number of lines, we show the following preliminary result. Separating $R$ from $B$ with a minimum-size set of axis-parallel lines is FPT in the size of either set, and can be solved in time $O^*(9^{|B|})$ (assuming that $B$ is the smallest set).
我们研究了以下几何分离问题:给定平面上的红点集合R$和蓝点集合B$,找到一个最小尺寸的直线集将R$和B$分开。我们证明,在它的全部通性中,用解中的行数$k$参数化,这个问题不太可能比暴力破解$n^{O(k)}$时间算法求解得快得多,其中$n$是点的总数。事实上,我们证明了在时间$f(k)n^{o(k/ log k)}$上运行的算法,对于任何可计算函数$f$,将证明ETH是不成立的。我们的简化关键依赖于从具有大量不同斜率的集合中选择直线(即,这个数字不是k的函数)。假定要求直线与轴线平行的问题变体在直线数上为FPT,我们给出如下初步结果。用一个最小的轴平行线集来分离$R$和$B$的问题在任何一个集合的大小上都是FPT,并且可以在时间$O^*(9^{|B|})$(假设$B$是最小的集合)$中求解。
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引用次数: 10
期刊
International Journal of Computational Geometry & Applications
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