Maestro Projects

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 and data associated with these atoms. That is, an entry consists of zero or more molecules (structures) grouped together and assigned a title and an ID. The title is set initially but can be changed at any time, and is not otherwise modified by Maestro. Maestro assigns a unique ID to the entry, and uses this entry ID internally to identify the entry. See Project Entries for more information. Entries can have properties that are related to the entire collection of atoms (entry properties), and properties for specific atoms (atom properties). Entries can also store information on jobs that were run to generate structures or data and files associated with structures or data.

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. The entries can be collected into entry groups, and groups can be nested within other groups, to create a hierarchy.

The project is stored as a directory (folder) with the extension .prj, and includes various files for the administration of the project as well as the entries and their data. In a Maestro file selector, projects are indicated with the project icon, .

Projects can also be stored as a zipped archive, which has a .prjzip or .prj.zip extension. This is a convenient way of transferring projects to other locations, as it is now a single file. Maestro does not read the zipped archive directly, but unzips it into a scratch project (see below) in its designated temporary storage location, and opens that scratch project.

Scratch Projects

Maestro is always working in a project. If there is no named project open, Maestro creates a temporary project called a scratch project to hold the work done in the session. This is done, for example, before a project has been opened or when the current project is closed or deleted.

Scratch projects are just like regular, named projects EXCEPT for the following:

  • Scratch projects are not permanent.
  • All entries and data in a scratch project are deleted when the project is closed, another project is opened, or you quit Maestro.
  • Closing a scratch project deletes all entries and data, and another, new scratch project is opened.
  • Scratch project names are derived from the time and date when they were created, so they should be unique.

The scratch project is stored in a temporary location, which you can set in the General - Directories tab of the Preferences Panel.

Interacting with a Project

The Project Table Panel is the main tool for interacting with a project. The panel contains a table consisting of rows of entries and columns of properties. The Project Table gives access to all the data in the project. The table can be configured, filtered, and sorted. The Entry List (Entries) is a reduced view of the project table that is docked into the main window for quick access to entries.

Project entries can be modified in the Workspace (as a temporary copy), and then saved to the project. Saving can be done automatically or manually, according to a preference set under Entry changes settings in the Preferences Panel. By default, changes are saved automatically.

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 Panel.

Projects can be expanded by importing structures or data, or by incorporation of the results of jobs. Entries can also be deleted from projects.

Important Project Facility Facts

  • Only one project can be open at a time.
  • You are always working in a project. Sometimes it is a scratch project.
  • Named projects are persistent; scratch projects are not.
  • Workspace changes can be saved manually or automatically.
  • Opening or creating a new project implicitly closes the current project.
  • Entry names may not begin with "Scratch".
  • Selecting and including entries are different concepts in Maestro