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Editing molecular structures with smoothed articulated-body acceleration

Stephane Redon 1 
1 NANO-D - Algorithms for Modeling and Simulation of Nanosystems
Inria Grenoble - Rhône-Alpes, Grenoble INP - Institut polytechnique de Grenoble - Grenoble Institute of Technology, LJK - Laboratoire Jean Kuntzmann
Abstract : Articulated bodies are commonly employed to model complex physical systems, including robots, humanoid figures, hair, animals, plants, molecules, nanosystems, etc. As a result, Computer-Aided-Design (CAD) tools frequently allow users to construct, edit and simulate articulated-body systems. When an articulated-body system contains a large number of degrees of freedom, however, manually editing its configuration becomes tedious, since it becomes unclear how to effectively map user interfaces with few degrees of freedom (e.g. a mouse or a haptic device) to the space of possible articulated-body motions. In this paper, we introduce a simple, efficient algorithm to tunably smooth the acceleration of an articulated body, and demonstrate how this smoothed acceleration may be used to edit the configuration of complex molecular structures. Our approach may be combined both with internal and external force fields, so that editing an articulated-body system may be performed while taking into account the system’s physics. This helps the user design and analyze complex structures, and produce well-formed configurations and trajectories. We demonstrate our approach on several large-scale structural biology examples containing up to a few thousands of degrees of freedom.
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Submitted on : Monday, February 9, 2015 - 3:36:08 PM
Last modification on : Thursday, January 20, 2022 - 5:31:03 PM


  • HAL Id : hal-01114539, version 1



Stephane Redon. Editing molecular structures with smoothed articulated-body acceleration. Workshop on Robotics Methods for Structural and Dynamic Modeling of Molecular Systems, Robotics Science and Systems, Jul 2014, Berkeley, California, United States. ⟨hal-01114539⟩



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