Project Facility Overview

Summary

Users often have more than one project in progress at any given moment. The amount of data to keep track of can be large and when done manually this can be a tedious and cumbersome process. The Maestro Project Facility provides tools for management and organization of projects. It has tools that automate parts of this process and assist in others. For example, when a conformational search in MacroModel finishes, all of the resulting structures can be easily incorporated into a project as entries. They are then easily and quickly accessible.

What Is An Entry?

An entry is a collection of atoms. That is, an entry consists of one or more molecules (structures) grouped together and assigned a name. Bonds may NOT span entries.

There is one entry per numbered row in the Project Table, and its title appears on that row in the Title column. The title is initially set to the entry name, but can be changed by the user and is not otherwise modified by Maestro. Maestro also assigns a unique ID to the entry, and uses this entry ID internally to identify the entry.

Entries can be collected into entry groups. Entry groups appear at the end of the table. When you create a group, the entries are moved to a location below the group row. The table row for the group does not have a row number.

What Is a Project?

A Maestro project is a collection of entries and their associated data. Associated data includes things such as properties generated from the output of computational jobs.

Scratch Project - a special type of project

A scratch project is a temporary Maestro project, created automatically so that Maestro can always have a project open, even before any persistent project has been opened and also when the current project is closed or deleted. If a scratch project is not renamed to a permanent location before it is closed, then it is deleted when it is closed.

Interacting With a Project

The Project Table is the way in which users interact with a project. This is a panel that contains a table consisting of rows of entries and columns of properties. The row number is not really a property of the entry, but is merely a label in the table.

There are several "fixed" properties of an entry: the entry ID, the title (Title column), the inclusion state (In column), and the surface data availability, hypothesis availability, vibrational data availability, and trajectory availablility (also in the Title column). These properties cannot be deleted from an entry.

The In column indicates whether a copy of the entry is included (displayed) in the Workspace. An X indicates that the entry is included, and a padlock icon indicates that an entry is fixed in the Workspace. "Fixed" means that the entry must be explicitly excluded from the Workspace for it to be undisplayed: it cannot be excluded by default. See Saving Workspace Changes for more information on how the Workspace and the Project interact.

The Project Table is not a spreadsheet. That is, it does not allow entry of formulas. However, you can import and export data from the Project Table in a format that can be used by other spreadsheets, and you can calculate new properties from existing properties using the Project Table calculator.

Maestro provides support for project management as well as setup, control and incorporation of the results of jobs, both structures and properties.

Important Project Facility Facts

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File: project_facility/project_overview.html
Last updated: 18 Jun 2014