Using the PHENIX Graphical User Interface

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Table of Contents

1   Interacting with the GUI

1.1   Strategy Canvas

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View of the strategy canvas.

The main window of the PHENIX GUI is the strategy canvas. The strategy canvas allows the user to construct a strategy from the tasks in the menu in the left window. Choosing a task from the menu will attach that task to the mouse. The mouse will change to a hand icon while in the canvas window and there is a task attached. Clicking inside the canvas will place the task on the closest grid point. Help on tasks can be obtained by right-clicking on the task menu item to reveal a pop-up menu.

A similar situation exists for the strategy menu. Choosing a strategy will load it into a new strategy canvas. These strategies are loaded with the default task inputs providing a "clean slate" strategy for user customization. Right-clicking will reveal a pop-up menu for strategy loading option including overwriting the current strategy or adding to the current strategy.

Tasks can be moved in one of two ways. The first involves using the left mouse button to click-drag-drop the task. This must be done in the title panel of the task. The second option is useful in situations where there is a delay between the mouse action and the GUI update. This happens when using a remote machine to run the GUI. Moving a task can be achieve by right mouse clicking on the title panel and then right clicking where the task should be re-located. The mouse cursor will change to indicate the attachment of the task.

Each task has up to five buttons along the top of the title panel. The right most button deletes the task from the canvas. The left most button is a toggle to indicate which task to commence the calculation. The remaining three buttons are present if the appropriate function is available for that task.

The upper-most task in the above figure displays all five buttons. The second button is the task parameter button. A dialog is displayed that allows the user to edit the input and output of that task. The number and type of information is dependent on the task.

The third button is the display button. This launches the appropriate windows for display the results of a task. For example, the 'import pdb' task will display the PDB header information in a text control or the molecule in a molecular graphical interface program PyMOL.

The fourth button is the help button. Help for the task is displayed via this option.

Two tasks can be linked by moving the lower panels of one task over the title panel of another. There can be any number of connection panels associated with a task. Logical operations can be provided to choose the appropriate linkage to follow.

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Diagram of the data flow between tasks in a strategy.

The connection between tasks is not data flow but time flow. Each task obtains its data from the PHENIX Data Storage Server and sends its output data to the PDS server. Subsequent tasks can get data sent to the PDS server by previous tasks.

The colors of the task indicate the activity of the strategy. A purple task means that it has finished running. The green task is the currently running task and blue indicates a task that hasn't been run. Red indicates a task that failed during calculation and yellow is used when a strategy run is stopped by the user.

The task menu on the left side of the strategy canvas is divided into sub-menus. The development sub-menu contains experimental tasks. The examples sub-menu has some demonstrative tasks. The remaining sub-menus are self explanatory.

The overview window in the bottom left corner allows navigation of the canvas when large strategies are used.

1.2   Job Control

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View of the job control interface.

The job control interface displays the details of processes that have been run from the PHENIX program. The information displayed for each job is as follows:

Strategy
The name of the strategy
Machine
Name of the machine
Directory
Name of directory on the machine
PDS
This is the name of the Project Data Storage workspace where the data for this run was saved.
Time
Time of the last significant event
Last Task
Name of the last task to run
Status

Jobs can be in one of four states.

Running
Jobs that the GUI believes are running. If the job was terminated outside the GUI or some other catastrophic failure, the GUI will still believe the status of this job is 'Running'.
Killed
This strategy run was killed by the user from the GUI interface.
Aborted
The process aborted or failed to end successfully and the GUI was alerted to this fact.
Finished
A successful strategy run.
Run ID
The unique ID identifying the run

The interface only refreshes when the interface is requested.

Right clicking on a job listing will activate a menu. The only option, "Show Strategy", will load the strategy that was run into a new strategy canvas.

1.3   PDS Browser

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PDS Browser interface showing the run menu in the left panel

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PDS Browser interface showing the type menu in the left panel

The PHENIX Data Storage (PDS) browser enables using interaction with the objects stored in the PDS. The data stored in the PDS can be viewed grouped in workspaces as shown in the upper figure or grouped by type of object as shown in the lower diagram.

Double clicking on the object will attempt to display that object.

The scratch and the primary_reflection_data workspaces are created automatically. The former can be used via a preference for object storage. The latter is designed to be the workspace for storage of the PHENIX objects containing the primary data from the experiment.

Right clicking on a workspace will cause subsequent strategies to run in that workspace. This is an alternative to the PDS pull-down menu.

2   Pull-down Menus

The major functions of the GUI are accessed via the pull-down menus at the top of the GUI. Several menu items have hot keys that allow keyboard control. These are listed in the menu item for clarity.

2.1   Project

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2.1.1   Preferences

A list of preferences to customize the PHENIX GUI.

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User tasks and strategies directory
A user can have his own customized tasks and strategies added to the PHENIX GUI menus. The directory should contain a directory tasks and strategies. The default is phenixrc in the user's home directory.
Automatic load
The last run strategy will be automatically loaded on GUI start up.
Standard out redirection
The print statements from the strategy jobs can be hidden from the terminal window.
Scratch
Each strategy job can use the scratch workspace.
Execution machine
The PHENIX GUI will run strategies on the last machine used.
Log window
The strategy log window is automatically opened upon strategy execution.

2.1.2   Exit (Ctrl-X)

Exit the PHENIX GUI killing any PyMOL instances. The user is prompted about killing the PDS server. If there are running strategies, the PDS server should not be killed.

2.2   Strategy

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2.2.1   New Strategy Window

A new strategy window will be added to the strategy notebook.

2.2.2   Remove Strategy Window

Remove the current strategy window.

2.2.3   Clear Strategy Window

Clear all tasks from the current strategy window.

2.2.4   Rename Strategy Window

Rename the current strategy. The window tab changes and the Save Strategy menu item uses this name.

2.2.5   Open Strategy (Ctrl-O)

A dialog is shown to allow the user to choose a strategy that is saved on the disk to be loaded into a new strategy window.

2.2.6   Save Strategy (Ctrl-S)

The current strategy is save to disk using the identifier in the strategy window tab.

2.2.7   Save Strategy As

The user can save the current strategy to disk by choosing an identifier.

2.2.8   Import Strategy

A dialog is shown to allow the user to choose a strategy that is saved on the disk to be loaded into the current strategy window.

2.2.9   Delete Strategy

Delete a saved strategy.

2.2.10   Run Strategy (Ctrl-R)

Run the current strategy. The PHENIX GUI determines is a strategy has been run before and prompts the user to re-run it. The GUI also determines if the strategy is a modified strategy and prompts the user to run in the same workspace or a new workspace.

2.2.11   Log Strategy (Ctrl-L)

Show the log output of the current strategy. There is a preference that will automatically open this window on running a strategy.

2.2.12   Stop Strategy

Stop (kill) the current running strategy.

2.3   PDS

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2.3.1   Choose a PDS space

The user can choose the PDS workspace to run the current strategy.

2.3.2   Automatic PDS space

The PHENIX GUI will perform comparison tests and direct the user to a logical PDS workspace choice.

2.4   PyMOL

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2.4.1   Start PyMOL

Starts PyMOL and connects the PHENIX GUI. This usually takes several seconds.

2.4.2   Test PyMOL

Tests that PyMOL is connected to the GUI. A PDB file is loaded from the standard PyMOL examples. This option is grayed out when the PHENIX GUI has not PyMOL instances connected.

2.4.3   Connect to PyMOL ...

Shows a dialog by which a user can enter the machine and port number of a PyMOL instance running the PHENIX PyMOL server. PyMOL must be started using the PyMOLMaster.pym file to load the python script into the PyMOL interpreter. The machine and port number are displayed in the PyMOL window.

2.4.4   Quit PyMOL

Quit the PyMOL instance that the PHENIX GUI is controlling.

2.5   Remote Hosts

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2.5.1   Choose Remote Host

Choose a remote machine host for the strategy jobs. This involves choosing a machine and a directory on that machine. When a job is run on a remote machine the Secure Shell protocol is used to execute the job on that machine. The PHENIX GUI will prompt for the user and password to be used on the remote machine.

2.5.2   Add Remote Host

Add a remote machine host to the PHENIX GUI list.

2.5.3   Delete Remote Host

Delete a remote machine host to the PHENIX GUI list.

2.5.4   Change User and Password

Change the user and password that the secure shell module uses to start a remote process. If the password is not set, it is requested when a job is started on a remote machine. The password is encrypted into memory using a RSA 384-bit public key algorithm. This encrypted password is not saved to disk and therefore needs to be entered whenever the PHENIX GUI is started.

2.6   Tools

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2.6.1   Reflection File Viewer

Allows the user to select a reflection file (currently only MTZ format) and display a map in PyMOL and other information in text windows.

2.6.2   PDB File Viewer

Allows the user to select a PDB file and display it in PyMOL and other information in text windows.

2.7   Queue

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2.7.1   Configure

Allows the user to configure the queue system for use in process control.

2.8   Help ...

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2.8.1   Help (Ctrl-H)

Displays this help.

2.8.2   About PHENIX

A single window showing lots of information about PHENIX.

2.8.3   About Developers

An incomplete list of PHENIX developers.

2.8.4   Phaser Help

Phaser documentation.

2.8.5   Solve/Resolve Wizard Help

The complete help documentation for the Solve/Resolve wizards available in PHENIX.

2.8.6   TEXTAL Help

TEXTAL documentation.

2.8.7   Colours Help

The strategy canvas uses a number of colours to indicate the status of a task or wizard. This dialog lists the colours.

2.8.8   About Python

Displays information about Python version.

2.8.9   About PDS Server

Displays information about the PHENIX Data Storage server.

2.8.10   Execution Machine

Displays information about the machine that will execute the strategy.

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