# DATA FOR CONFIGURATIONS AND CHARACTERISTICS OF SIMULATED SINGLE-CHAIN NANOPARTICLES
This distribution provides access to 153,600 configurations of single-chain nanoparticleas. The data is provided in the form of serialized object using the `pickle' python module. The data was compiled using Python version 3.8.8 and Clang 10.0.0. 

The content is available under CC BY NC 4.0 License

# references
The specific applications and analyses of the data are described in 
1.  Patel, R.A.; Colmenares, S,; Webb, M.A. "Sequence Patterning, Morphology, and Dispersity in Single-Chain Nanoparticles: Insights from Simulation and Machine Learning" ACS Polymers Au, 2023
DOI: 10.1021/acspolymersau.3c00007

# data
There is one .pkl file that containes a serialized Python object. 

# usage
To access the data in the .pkl file, users must execute code analogous to the following:

    import pickle as pkl
    import numpy  as np
    fid = open('scnp_configs.pkl','rb')
    data = pkl.load(fid)

The above block assumes that python is launched from the directory containing `scnp_configs.pkl`. The variable `data` contains all the single-chain nanoparticle configurations. Its organization is described below.

# description of contents of .pkl file/`data`

Presuming the contents of the .pkl file has been loaded into the variable `data`, the following is true:

* `data` is a list with length 7680
* The number 7680 derives 320 unique precursor chains that have distinct values of blockiness and linker fraction; there are 24 indpendent reactive trajectories associated with each precursor chain.
* `data[i]` (where i is an integer index [0,7679]) is a list with length 20; these 20 elements organize 20 snapshots from molecular dynamics simulations of the fully formed single-chain nanoparticle.
* `data[i][j]` (where j is an integer index [0,19]) is a list with length 2
* `data[i][j][0]` is a numpy.ndarray with shape (400+L,3) that contains the x,y,z coordinates for all beads in the single-chain nanoparticle. Here L is the number of linker beads in the precursor chain that contains 400 backbone beads. The second dimension with 3 elements is for the x,y, and z coordinates of a particular bead. For example `data[i][9][0][23,2]` would return the y-coordinate of the 24th bead in the tenth simulation snapshot of the 10th single-chain nanoparticle formed from the
[floor(i/20) + 1]th precursor chain.
* `data[i][j][1]` is a numpy.ndarray with shape (400+L,). The values in this array are either `0' or `1,' indicating that the bead with the corresponding index is either a backbone bead or a linker bead, respectively. Generally, coordinates should be reported in the order that the first 400 indexed are backbone beads and the remaining are linkers.

# HELP, SUGGESTIONS, CORRECTIONS?
If you need help, have suggestions, identify issues, or have corrections, please send your comments to Prof. Mike Webb at mawebb@princeton.edu

# GITHUB
Additional data and code relevant for this study is additionally accessible at https://github.com/webbtheosim/scnp_public