comparison rdf.py @ 4:8a5c112aa0f1 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"

3:c19dea167308

import numpy as np


def parse_command_line(argv):
    parser = argparse.ArgumentParser()
    parser.add_argument('--idcd', help='input dcd')
    parser.add_argument('--ipdb', help='input pdb')
    parser.add_argument('--isegid1', help='segid 1')
    parser.add_argument('--iresid1', help='resid 1')
    parser.add_argument('--iname1', help='name 1')
    parser.add_argument('--isegid2', help='segid 2')
    parser.add_argument('--iresid2', help='resid 2')

    (args.isegid2, args.iresid2, args.iname2)
bins = int(args.inbins)
start = float(args.istart)
end = float(args.iend)

u = mda.Universe(args.ipdb, args.idcd, topology_format="PDB", format="DCD")
x = u.select_atoms(atom1)
y = u.select_atoms(atom2)

rdf = InterRDF(x, y, nbins=bins, range=(start, end))
rdf.run()

4:8a5c112aa0f1

import numpy as np


def parse_command_line(argv):
    parser = argparse.ArgumentParser()
    parser.add_argument('--itraj', help='input traj')
    parser.add_argument('--istr', help='input str')
    parser.add_argument('--itrajext', help='input traj ext')
    parser.add_argument('--istrext', help='input str ext')
    parser.add_argument('--isegid1', help='segid 1')
    parser.add_argument('--iresid1', help='resid 1')
    parser.add_argument('--iname1', help='name 1')
    parser.add_argument('--isegid2', help='segid 2')
    parser.add_argument('--iresid2', help='resid 2')

    (args.isegid2, args.iresid2, args.iname2)
bins = int(args.inbins)
start = float(args.istart)
end = float(args.iend)

u = mda.Universe(args.istr, args.itraj,
                 topology_format=args.istrext, format=args.itrajext)
x = u.select_atoms(atom1)
y = u.select_atoms(atom2)

rdf = InterRDF(x, y, nbins=bins, range=(start, end))
rdf.run()