R-Factor Calculation Panel

In this panel you can set up and run a job to calculate R-factors for the structure in the Workspace. The R values are returned as Maestro properties.

To open this panel, click R-Factor Calculation in the PrimeX panel.

To write out the input file and a script for running the job from the command line, click the arrow next to the Settings button and choose Write. For information on command usage and options, see primex Command Help and Running PrimeX Tasks from the Command Line.

  • Features
  • Additional Resources

R-Factor Calculation Panel Features

Calculation Settings button

Open the Calculation Settings dialog box, so you can make any settings that affect the R-factor calculation.

Job toolbar

Manage job submission and settings. See Job Toolbar for a description of this toolbar.

The Job Settings button opens the R-Factor Calculation - Job Settings Dialog Box, where you can make settings for running the job.

Status bar

The status bar displays information about the current job settings and status for the panel. The settings includes the job name, task name and task settings (if any), number of subjobs (if any) and the host name and job incorporation setting. The job status can include messages about job start, job completion and incorporation.

Use the Reset button to reset the panel to its default settings and clear any data from the panel. You can also reset the panel from the Job toolbar.

The status bar also contains the Help button , which opens the help topic for the panel in your browser. If the panel is used by one or more tutorials, hovering over the Help button displays a button, which you can click to display a list of tutorials (or you can right-click the Help button instead). Choosing a tutorial opens the tutorial topic.

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