|
|
str | header = " ".join(sys.argv) |
| |
|
| json_filename = sys.argv[1] |
| |
|
| rmsds_filename = sys.argv[2] |
| |
|
| out_filename = sys.argv[3] |
| |
|
| split = int(sys.argv[4]) |
| |
|
| filenames |
| |
|
| ends |
| |
|
| cluster_data = json.load(f) |
| |
|
| clusters = cluster_data['clusters'] |
| |
|
| data = numpy.zeros((len(clusters), len(filenames))) |
| |
|
| arr = numpy.array(clusters[i]) |
| |
|
| indices = numpy.searchsorted(ends, arr, side='right') |
| |
|
| first_mean = numpy.mean(data[:, :split], axis=1) |
| |
|
| first_dev = numpy.std(data[:, :split], axis=1) |
| |
|
| first_err = first_dev / sqrt(split) |
| |
|
| sec_mean = numpy.mean(data[:, split:], axis=1) |
| |
|
| sec_dev = numpy.std(data[:, split:], axis=1) |
| |
|
| sec_err = sec_dev / sqrt(len(filenames) - split) |
| |
cluster_pops.py: write of populations of clusters for each trajectory
Alan Grossfield, 2020
