Mercurial > repos > jay > pdaug_peptide_core_functions
annotate PDAUG_Peptide_CD_Spectral_Analysis/PDAUG_Peptide_CD_Spectral_Analysis.py @ 9:4add768cb3d2 draft default tip
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit d396d7ff89705cc0dd626ed32c45a9f4029b1b05"
author | jay |
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date | Wed, 12 Jan 2022 20:03:53 +0000 |
parents | 48eedcb9bfa7 |
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rev | line source |
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e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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1 import glob |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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2 import pandas as pd |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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3 import sys |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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4 import os |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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5 import argparse |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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6 |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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7 from modlamp.wetlab import CD |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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8 |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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9 parser = argparse.ArgumentParser(description='Deployment tool') |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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10 subparsers = parser.add_subparsers() |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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11 |
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"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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12 calc_ellipticity = subparsers.add_parser('calc_ellipticity') |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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13 calc_ellipticity.add_argument("-T","--Type", required=True, default=None, help="Input fasta sequence") |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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14 calc_ellipticity.add_argument("-H","--DirPath", required=False, default=os.getcwd(), help="Input fasta sequence") |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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15 calc_ellipticity.add_argument("-Wn","--WMin", required=True, default=None, help="Number of mutations to perform per sequence") |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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16 calc_ellipticity.add_argument("-Wx","--Wmax", required=True, default=None, help="Probability of mutating a sequence") |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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17 calc_ellipticity.add_argument("-A","--Amide", required=True, default=None, help="Mutated output fasta") |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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18 calc_ellipticity.add_argument("-P","--Pathlen", required=True, default=None, help="Mutated output fasta") |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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19 calc_ellipticity.add_argument("-O","--OutPut", required=False, default="OutFile.tsv", help="Mutated output fasta") |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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20 |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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21 PlotData = subparsers.add_parser('PlotData') |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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22 |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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23 PlotData.add_argument("-H","--DirPath", required=False, default=os.getcwd(), help="Input fasta sequence") |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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24 PlotData.add_argument("-T","--Type", required=True, default=None, help="Input fasta sequence") |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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25 PlotData.add_argument("-Wn","--WMin", required=True, default=None, help="Number of mutations to perform per sequence") |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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26 PlotData.add_argument("-Wx","--Wmax", required=True, default=None, help="Probability of mutating a sequence") |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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27 PlotData.add_argument("-A","--Amide", required=True, default=None, help="Mutated output fasta") |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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28 PlotData.add_argument("-P","--Pathlen", required=True, default=None, help="Mutated output fasta") |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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29 |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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30 Dichroweb = subparsers.add_parser("Dichroweb") |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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31 Dichroweb.add_argument("-H","--DirPath", required=False, default=os.getcwd(), help="Input fasta sequence") |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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32 Dichroweb.add_argument("-T","--Type", required=True, default=None, help="Input fasta sequence") |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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33 Dichroweb.add_argument("-Wn","--WMin", required=True, default=None, help="Number of mutations to perform per sequence") |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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34 Dichroweb.add_argument("-Wx","--Wmax", required=True, default=None, help="Probability of mutating a sequence") |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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35 Dichroweb.add_argument("-A","--Amide", required=True, default=None, help="Mutated output fasta") |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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36 Dichroweb.add_argument("-P","--Pathlen", required=True, default=None, help="Mutated output fasta") |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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37 |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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38 helicity = subparsers.add_parser('helicity') |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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39 |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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40 helicity.add_argument("-H","--DirPath", required=False, default=os.getcwd(), help="Input fasta sequence") |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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41 helicity.add_argument("-Wn","--WMin", required=True, default=None, help="Number of mutations to perform per sequence") |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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42 helicity.add_argument("-Wx","--Wmax", required=True, default=None, help="Probability of mutating a sequence") |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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43 helicity.add_argument("-A","--Amide", required=True, default=None, help="Mutated output fasta") |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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44 helicity.add_argument("-P","--Pathlen", required=True, default=None, help="Mutated output fasta") |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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45 helicity.add_argument("-t","--temperature", required=False, default=24.0, help="") |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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46 helicity.add_argument("-k","--k", required=True, default=2.4, help="") |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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47 helicity.add_argument("-I","--Induction", required=False, default=True, help="") |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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48 helicity.add_argument("-O","--OutPut", required=False, default="result.tsv", help="") |
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"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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49 |
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50 |
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51 args = parser.parse_args() |
e743e76b8991
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52 |
e743e76b8991
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53 if sys.argv[1] == "calc_ellipticity": |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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54 |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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55 if args.Type == "calc_molar_ellipticity": |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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56 |
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57 cd = CD(args.DirPath, wmin=int(args.WMin), wmax=int(args.Wmax), amide=args.Amide, pathlen=float(args.Pathlen)) |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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58 cd.calc_molar_ellipticity() |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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59 df = cd.molar_ellipticity |
e743e76b8991
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60 df = pd.DataFrame(df[0]) |
e743e76b8991
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61 df.to_csv(args.OutPut, index=None, sep="\t") |
e743e76b8991
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62 |
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63 elif args.Type == "calc_meanres_ellipticity": |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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64 cd = CD(args.DirPath, wmin=int(args.WMin), wmax=int(args.Wmax), amide=args.Amide, pathlen=float(args.Pathlen)) |
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"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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65 cd.calc_meanres_ellipticity() |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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66 df = cd.meanres_ellipticity |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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67 df = pd.DataFrame(df[0]) |
e743e76b8991
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
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68 df.to_csv(args.OutPut, index=None, sep="\t") |
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69 else: |
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70 pass |
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71 |
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72 if sys.argv[1] == "PlotData": |
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73 |
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74 if args.Type == "mean residue ellipticity": |
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75 |
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76 cd = CD(args.DirPath, wmin=int(args.WMin), wmax=int(args.Wmax), amide=args.Amide, pathlen=float(args.Pathlen)) |
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77 cd.calc_meanres_ellipticity() |
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78 cd.plot(data="mean residue ellipticity", combine='solvent') |
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79 |
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80 elif args.Type == "molar ellipticity": |
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81 |
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82 cd = CD(args.DirPath, wmin=int(args.WMin), wmax=int(args.Wmax), amide=args.Amide, pathlen=float(args.Pathlen)) |
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83 cd.calc_molar_ellipticity() |
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84 cd.plot(data="molar ellipticity", combine='solvent') |
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85 |
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86 elif args.Type == "circular dichroism": |
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87 |
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88 cd = CD(args.DirPath, wmin=int(args.WMin), wmax=int(args.Wmax), amide=args.Amide, pathlen=float(args.Pathlen)) |
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89 cd.calc_molar_ellipticity() |
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90 cd.plot(data="circular dichroism", combine='solvent') |
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91 |
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92 else: |
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93 pass |
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94 |
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95 if sys.argv[1] == "Dichroweb": |
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96 |
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97 if args.Type == "mean residue ellipticity": |
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98 |
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99 cd = CD(args.DirPath, wmin=int(args.WMin), wmax=int(args.Wmax), amide=args.Amide, pathlen=float(args.Pathlen)) |
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100 cd.calc_meanres_ellipticity() |
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101 cd.dichroweb(data="mean residue ellipticity") |
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102 |
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103 elif args.Type == "molar ellipticity": |
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104 |
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105 cd = CD(args.DirPath, wmin=int(args.WMin), wmax=int(args.Wmax), amide=args.Amide, pathlen=float(args.Pathlen)) |
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106 cd.calc_molar_ellipticity() |
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107 cd.dichroweb(data='molar ellipticity') |
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108 |
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109 elif args.Type == "circular dichroism": |
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110 |
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111 cd = CD(args.DirPath, wmin=int(args.WMin), wmax=int(args.Wmax), amide=args.Amide, pathlen=float(args.Pathlen)) |
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112 cd.calc_molar_ellipticity() |
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113 cd.dichroweb(data='circular dichroism') |
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114 |
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115 |
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116 if sys.argv[1] == "helicity": |
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117 cd = CD(args.DirPath, wmin=int(args.WMin), wmax=int(args.Wmax), amide=args.Amide, pathlen=float(args.Pathlen)) |
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118 cd.calc_meanres_ellipticity() |
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119 cd.helicity(temperature=float(args.temperature), k=float(args.k), induction=args.Induction, filename=args.OutPut ) |