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A general illumination model for molecular visualization

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10.1111/cgf.13426
 
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hdl:2117/121536

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Hermosilla Casajús, Pedro
Vázquez Alcocer, Pere PauMés informacióMés informacióMés informació
Vinacua Pla, ÁlvaroMés informacióMés informacióMés informació
Ropinski, Timo
Document typeArticle
Defense date2018-06
Rights accessOpen Access
All rights reserved. This work is protected by the corresponding intellectual and industrial property rights. Without prejudice to any existing legal exemptions, reproduction, distribution, public communication or transformation of this work are prohibited without permission of the copyright holder
ProjectVISUALIZACION, MODELADO, SIMULACION E INTERACCION CON MODELOS 3D. APLICACIONES EN CIENCIAS DE LA VIDA Y ENTORNOS RURALES Y URBANOS (AEI-TIN2017-88515-C2-1-R)
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.
CitationHermosilla, P., Vázquez, P., Vinacua, A., Ropinski, T. A general illumination model for molecular visualization. "Computer graphics forum", Juny 2018, vol. 37, núm. 3, p. 367-378. 
URIhttp://hdl.handle.net/2117/121536
DOI10.1111/cgf.13426
ISSN0167-7055
Publisher versionhttps://onlinelibrary.wiley.com/doi/abs/10.1111/cgf.13426
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  • Departament de Ciències de la Computació - Articles de revista [1.125]
  • ViRVIG - Grup de Recerca en Visualització, Realitat Virtual i Interacció Gràfica - Articles de revista [113]
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