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.
None
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.
Yuhang(Steven) Wang
02-21-2016
MPL 2.0 (see LICENSE.md)