PyMOL mControl: Manipulating Molecular Visualization with Mobile Devices

Abstract

Viewing and manipulating three-dimensional (3D) structures in molecular graphics software are essential tasks for researchers and students to understand functions of molecules. Currently, the way to manipulate a 3D molecular object is mainly based on mouse-and-keyboard control, which is usually difficult and tedious to learn. While gesture-based and touch-based interactions are increasingly popular in interactive software systems, their suitability in handling molecular graphics has not yet been sufficiently explored.

Here, we propose to turn the mobile phone into a handy molecular object controller by exploiting multiple motion sensors to detect user’s gestures. Our solution supports translational motions in all six directions and arbitrarily rotational motions. Two major improvements are achieved: (1) the use of Kalman filter to extract useful data from noisy sensor data and to predict current state of the system; (2) a new gravity-and-magnetic-field-based calibration method to correct orientation drift. The mobile control has been realized to manipulate objects in PyMOL molecular graphics software.