Grid-based Molecule Visualization
We implemented the interactive visualization process OPT and IRC
calculation of the Gaussian method in GridMol based on our previous
work.71 In the grid environment, users with a license
for Gaussian can submit jobs to HPCs (the grid administrator can provide
usage support). When a Gaussian OPT or IRC job is submitted to the grid
environment, grid-based visualization allows users to view the
calculation process (Figure 5). The contents of the output file are
extracted through the ‘grid module’, which uses RESTful APIs to obtain
data from remote HPCs. The ‘data processing module’ is used to analyze
the data and provide the processed data to the ‘GridMol graphical
interface’ for visualization. The ‘Grid module’ uses a
Model-View-Control model, the advantage of which is its separation of
the user interface from the data, and a controller responsible for
controlling the model and the view. To reduce client load and strengthen
the support for cross-platform and distributed computing, we adopted
remote method invocation technology to communicate between client and
server.72