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    • 37-Issue 3
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    A General Illumination Model for Molecular Visualization

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    Date
    2018
    Author
    Casajus, Pedro Hermosilla
    Vázquez, Pere-Pau
    Vinacua, Àlvar
    Ropinski, Timo
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    Abstract
    Several visual representations have been developed over the years to visualize molecular structures, and to enable a better understanding of their underlying chemical processes. Today, the most frequently used atom-based representations are the Space-filling, the Solvent Excluded Surface, the Balls-and-Sticks, and the Licorice models. While each of these representations has its individual benefits, when applied to large-scale models spatial arrangements can be difficult to interpret when employing current visualization techniques. In the past it has been shown that global illumination techniques improve the perception of molecular visualizations; unfortunately existing approaches are tailored towards a single visual representation. We propose a general illumination model for molecular visualization that is valid for different representations. With our illumination model, it becomes possible, for the first time, to achieve consistent illumination among all atom-based molecular representations. The proposed model can be further evaluated in real-time, as it employs an analytical solution to simulate diffuse light interactions between objects. To be able to derive such a solution for the rather complicated and diverse visual representations, we propose the use of regression analysis together with adapted parameter sampling strategies as well as shape parametrization guided sampling, which are applied to the geometric building blocks of the targeted visual representations. We will discuss the proposed sampling strategies, the derived illumination model, and demonstrate its capabilities when visualizing several dynamic molecules.
    BibTeX
    @article {10.1111:cgf.13426,
    journal = {Computer Graphics Forum},
    title = {{A General Illumination Model for Molecular Visualization}},
    author = {Casajus, Pedro Hermosilla and Vázquez, Pere-Pau and Vinacua, Àlvar and Ropinski, Timo},
    year = {2018},
    publisher = {The Eurographics Association and John Wiley & Sons Ltd.},
    ISSN = {1467-8659},
    DOI = {10.1111/cgf.13426}
    }
    URI
    http://dx.doi.org/10.1111/cgf.13426
    https://diglib.eg.org:443/handle/10.1111/cgf13426
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    Theme by @mire NV
    System hosted at  Graz University of Technology.
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