Molecular modelers often deal with complex data structures, requiring precise organization and customization to efficiently manage their projects. Whether it’s targeting specific molecular files or managing node-specific details, SAMSON provides powerful tools to simplify these tasks, including its file attributes.
The file attribute space (shortened as fi) is specifically designed to work with file nodes. By leveraging these attributes, you can identify, configure, and manipulate molecular files according to your needs. This post aims to shed light on how you can make the most of these attributes to optimize your workflows.
Making Sense of File Attributes
Understanding how to use file attributes can save you time and effort. Below is a summary of key attributes available in the file attribute space:
| Attribute Name | Short Name | Possible Values | Usage Examples |
|---|---|---|---|
| name | n |
strings in quotes | fi.n "A", fi.n "L*" |
| selected | – | true, false |
fi.selected, not fi.selected |
| selectionFlag | sf |
true, false |
fi.sf false, fi.sf |
These attributes allow modelers to manage their files systematically. Here’s a closer look at some of them:
1. name
The name attribute is inherited from node.name and helps identify a file by its name. For example, you can use patterns like fi.n "L*" to target files whose names start with “L”.
2. selected
The selected attribute allows you to check whether a file is selected (true) or not (false). It is an efficient way to include or exclude specific files dynamically in your workflows.
3. selectionFlag (sf)
This attribute is another selection tool that can help you specify whether certain file nodes should be flagged or not. For instance, writing fi.sf false will allow you to focus on unflagged files.
Why Use File Attributes?
File attributes in SAMSON reduce manual work by providing intuitive ways to manage molecular data. For instance, a user dealing with large models can quickly isolate or modify nodes based on their specific name, selected state, or selectionFlag. Instead of painstakingly navigating extensive files, modelers gain the agility to streamline their processes.
To better understand how this works, explore the full documentation on file attributes here: File Attribute Documentation.
SAMSON and all SAMSON Extensions are free for non-commercial use. Download SAMSON at https://www.samson-connect.net.