Skip to content

UMOL/MolecularDataType.jl

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 

History

19 Commits
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 

Repository files navigation

Build Status

uMOL-MolecularDataType

MolecularDataType (uMOL subproject) is a Julia package for memory efficient storage of molecular data. It also provides tools for retrieving information stored MolecularDataType objects. The goal of this project is to provide a common set of data types that can be used for developing I/O packages that read/write molecular data.

Dependencies

None

Design

design

TopologicMolecularContainer is a building-block for storing basic molecular information. This data type, although small, is designed to abstract out the commonalities among different molecular data types and therefore avoid code duplication. Other data types will simply delegates the functionality to TopologicMolecularContainer. It also ensures the consistency between various data types and make it easy to write recursive functions to transform one data type to another data type, such as synthesize().

BasicMolecularContainer stores all the essential information so that no memory is wasted when building higher level molecular data types from lower level ones. FullMolecularContainer add extra information to make each data type independent, notably it contains the coordinate information.

The recommended way of using this package is to store information in a array of Atom objects and then feed them to the constructor for MolecularSystem data type.

AUTHOR

Yuhang(Steven) Wang

PROJECT INITIATION DATE

02-21-2016

LICENSE

MPL 2.0 (see LICENSE.md)

About

A Julia module that provides essential data types for storing and retrieving molecular data.

Resources

License

Stars

Watchers

Forks

Packages

No packages published