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Continuous Levels-of-Detail and Visual Abstraction for Seamless Molecular Visualization

J. Parulek, D. Jönsson, T. Ropinski, S. Bruckner, A. Ynnerman, and I. Viola

Abstract

Molecular visualization is often challenged with rendering of large molecular structures in real time. We introduce a novel approach that enables us to show even large protein complexes. Our method is based on the level-of-detail concept, where we exploit three different abstractions combined in one visualization. Firstly, molecular surface abstraction exploits three different surfaces, solvent-excluded surface (SES), Gaussian kernels and van der Waals spheres, combined as one surface by linear interpolation. Secondly, we introduce three shading abstraction levels and a method for creating seamless transitions between these representations. The SES representation with full shading and added contours stands in focus while on the other side a sphere representation of a cluster of atoms with constant shading and without contours provide the context. Thirdly, we propose a hierarchical abstraction based on a set of clusters formed on molecular atoms. All three abstraction models are driven by one importance function classifying the scene into the near-, mid- and far-field. Moreover, we introduce a methodology to render the entire molecule directly using the A-buffer technique, which further improves the performance. The rendering performance is evaluated on series of molecules of varying atom counts.

J. Parulek, D. Jönsson, T. Ropinski, S. Bruckner, A. Ynnerman, and I. Viola, "Continuous Levels-of-Detail and Visual Abstraction for Seamless Molecular Visualization," Computer Graphics Forum, vol. 33, iss. 6, p. 276–287, 2014. doi:10.1111/cgf.12349
[BibTeX]

Molecular visualization is often challenged with rendering of large molecular structures in real time. We introduce a novel approach that enables us to show even large protein complexes. Our method is based on the level-of-detail concept, where we exploit three different abstractions combined in one visualization. Firstly, molecular surface abstraction exploits three different surfaces, solvent-excluded surface (SES), Gaussian kernels and van der Waals spheres, combined as one surface by linear interpolation. Secondly, we introduce three shading abstraction levels and a method for creating seamless transitions between these representations. The SES representation with full shading and added contours stands in focus while on the other side a sphere representation of a cluster of atoms with constant shading and without contours provide the context. Thirdly, we propose a hierarchical abstraction based on a set of clusters formed on molecular atoms. All three abstraction models are driven by one importance function classifying the scene into the near-, mid- and far-field. Moreover, we introduce a methodology to render the entire molecule directly using the A-buffer technique, which further improves the performance. The rendering performance is evaluated on series of molecules of varying atom counts.
@ARTICLE {Parulek-2014-CLV,
author = "Julius Parulek and Daniel J{\"o}nsson and Timo Ropinski and Stefan Bruckner and Anders Ynnerman and Ivan Viola",
title = "Continuous Levels-of-Detail and Visual Abstraction for Seamless Molecular Visualization",
journal = "Computer Graphics Forum",
year = "2014",
volume = "33",
number = "6",
pages = "276--287",
month = "sep",
abstract = "Molecular visualization is often challenged with rendering of large  molecular structures in real time. We introduce a novel approach  that enables us to show even large protein complexes. Our method  is based on the level-of-detail concept, where we exploit three different  abstractions combined in one visualization. Firstly, molecular surface  abstraction exploits three different surfaces, solvent-excluded surface  (SES), Gaussian kernels and van der Waals spheres, combined as one  surface by linear interpolation. Secondly, we introduce three shading  abstraction levels and a method for creating seamless transitions  between these representations. The SES representation with full shading  and added contours stands in focus while on the other side a sphere  representation of a cluster of atoms with constant shading and without  contours provide the context. Thirdly, we propose a hierarchical  abstraction based on a set of clusters formed on molecular atoms.  All three abstraction models are driven by one importance function  classifying the scene into the near-, mid- and far-field. Moreover,  we introduce a methodology to render the entire molecule directly  using the A-buffer technique, which further improves the performance.  The rendering performance is evaluated on series of molecules of  varying atom counts.",
pdf = "pdfs/Parulek-2014-CLV.pdf",
images = "images/Parulek-2014-CLV.jpg",
thumbnails = "images/Parulek-2014-CLV.png",
issn = "1467-8659",
doi = "10.1111/cgf.12349",
keywords = "level of detail algorithms, implicit surfaces, clustering, scientific visualization",
project = "physioillustration"
}
projectidphysioillustrationprojectid

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