Build and Run¶
Build and Run is the most direct way to run BROOD. This feature walks users through the entire process of constructing a query, setting up a BROOD run, and browsing results.
The Build and Run wizard consolidates the Build a New Query and Run BROOD steps. However, the Query Selection page in the Run BROOD wizard is bypassed, and queries will be saved only in the Run directory. Filter building is also bypassed, although a previously built filter may be chosen.
Build a New Query¶
See the Build a New Query section.
Selecting a filter¶
A pre-filter can be applied to limit the BROOD search and shorten the run time. vBROOD provides a built-in Druglike filter; users can also build additional filters. To use a filter, select one from the list or open a previously saved filter. See Filtering for more information on creating a filter.
To open a previously saved filter:
Click on the Open option in the list. This brings up a dialog that can be used to select a filter.
Select a filter file and click Open. This adds and selects a new entry in the list.
Alternatively, you can select filters from the Recents menu, which is accessed by clicking on the Down Arrow in the Open option under Loaded Filters. (If you are using BROOD for the first time, this folder may be empty.)
Selecting a filter will display the filter values for the given properties in the Filter Values box below the filter list. When you are satisfied, click Next to continue to Setup BROOD.
Setting up BROOD¶
The next step in running BROOD is choosing the run parameters. Most options correspond directly to a command-line option. Hovering with the mouse cursor over most elements in the interface provides a brief description of the option as well as the command-line flag it represents.
The multiprocessor options, found in the Quick Options section, are particularly useful. These options allow you to run multiple BROOD instances using OpenMPI on the same machine as vBROOD. This allows BROOD to make use of additional processors if they are available.
When all options are set, click Run to start the BROOD run and advance to the Run BROOD page.
A run in progress
A completed run
After Run is selected, the screen will switch to display a 2D hitlist, the BROOD Output window, and the Run Status window. This display will dynamically update as the run progresses.
The Hitlist shows the current cluster heads from the database.
The Run Status window on the left shows information about how many fragments have been processed, how many were actually scored against the query, and how many were eliminated.
The Output window at the bottom displays the output of the BROOD run as if it were run from the command line. This can be switched to show a spreadsheet of the top results by using the buttons on the right side of that panel.
At the bottom right of the vBROOD window is a progress bar and a Stop button for aborting the run.
As the run progresses, the top results are displayed in the 2D hitlist and the results spreadsheet continues to update. Both the spreadsheet and the 2D hitlist provide scrollbars for browsing the hitlist. Clicking on a 2D depiction highlights the same row in the spreadsheet and vice versa.
After a run completes, the buttons Open in VIDA and Show on Disk will be displayed and enabled. Clicking on Open in VIDA opens VIDA with the BROOD Results Viewer tool loaded (see Viewing Results in VIDA). Clicking Show on Disk opens a window displaying the directory containing the results of the run. If the run did not complete successfully, BROOD displays a dialog box and the Output window at the bottom shows the Log view. Scanning the log may provide some indication of the problem.
Click Browse Results to bring up the list of all runs for the current session. See View Results for more information.