Dataflow programming for the analysis of molecular dynamics with AViS, an analysis and visualization software application.

ABSTRACT: The study of molecular dynamics simulations is largely facilitated by analysis and visualization toolsets. However, these toolsets are often designed for specific use cases and those only, while scripting extensions to such toolsets is often exceedingly complicated. To overcome this problem, we designed a software application called AViS which focuses on the extensibility of analysis. By utilizing the dataflow programming (DFP) paradigm, algorithms can be defined by execution graphs, and arbitrary data can be transferred between nodes using visual connectors. Extension nodes can be implemented in either Python, C++, and Fortran, and combined in the same algorithm. AViS offers a comprehensive collection of nodes for sophisticated visualization state modifications, thus greatly simplifying t

SUBMITTER: Pua K 

PROVIDER: S-EPMC7173788 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature