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Example.py
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# -*- coding: utf-8 -*-
"""
Created on Thu Sep 7 10:39:12 2023
@author: rkb19187
"""
import Martinoid
def readin(fname):
f = open(fname, 'r', errors="ignore")
content = f.read()
return content
peptoid = Martinoid.Martinoid(sequence = "Nf-Nfe-Nq-Nm-NmO-Nv-Nv-Nv", N_ter_charged=True, SS="Helical")
assert "90.0 400.0" in readin("Nf-Nfe-Nq-Nm-NmO-Nv-Nv-Nv.itp")
assert "1 Qd" in readin("Nf-Nfe-Nq-Nm-NmO-Nv-Nv-Nv.itp")
assert "20 Nda 8 Nv BB" in readin("Nf-Nfe-Nq-Nm-NmO-Nv-Nv-Nv.itp")
assert "100.0 700.0 ; BB-BB-BB" in readin("Nf-Nfe-Nq-Nm-NmO-Nv-Nv-Nv.itp")
peptoid = Martinoid.Martinoid(sequence = "Nf-Nfe-Nq-Nm-NmO-Nv-Nv-Nv", N_ter_charged=False, SS="linear")
assert "0.0 20.0 1 ; BB-BB-BB-BB " in readin("Nf-Nfe-Nq-Nm-NmO-Nv-Nv-Nv.itp")
assert "1 Nda 1 Nf BB 1 0.0 ;" in readin("Nf-Nfe-Nq-Nm-NmO-Nv-Nv-Nv.itp")
assert "20 Nda 8 Nv BB" in readin("Nf-Nfe-Nq-Nm-NmO-Nv-Nv-Nv.itp")
assert "138.0 50.0 ; BB-BB-BB" in readin("Nf-Nfe-Nq-Nm-NmO-Nv-Nv-Nv.itp")
peptoid = Martinoid.Martinoid(sequence = "Nf-Nfe-Nq-Nm-NmO-Nv-Nv-Nv", C_ter_charged=True, C_ter_protect=False, SS="")
assert "0.0 20.0 1 ; BB-BB-BB-BB " not in readin("Nf-Nfe-Nq-Nm-NmO-Nv-Nv-Nv.itp")
assert "90.0 400.0" not in readin("Nf-Nfe-Nq-Nm-NmO-Nv-Nv-Nv.itp")
assert "20 Qa 8 Nv BB 20 -1.0 ; " in readin("Nf-Nfe-Nq-Nm-NmO-Nv-Nv-Nv.itp")
assert "1 Qd 1 Nf BB 1 1.0 ; " in readin("Nf-Nfe-Nq-Nm-NmO-Nv-Nv-Nv.itp")
peptoid = Martinoid.Martinoid(sequence = "Nf-Nfe-Nq-Nm-NmO-Nv-Nv-Nv", N_ter_charged=False, N_ter_protect=True, SS="helical")
assert "1 Na 1 Nf BB 1 0.0 ;" in readin("Nf-Nfe-Nq-Nm-NmO-Nv-Nv-Nv.itp")
assert "90.0 400.0" in readin("Nf-Nfe-Nq-Nm-NmO-Nv-Nv-Nv.itp")
assert "20 Nda 8 Nv BB 20 0.0 ;" in readin("Nf-Nfe-Nq-Nm-NmO-Nv-Nv-Nv.itp")
# =============================================================================
# # This one should FAIL
# peptoid = Martinoid.Martinoid(sequence = "Nf-Nfe-Nq-Nm-NmO-Nv-Nv-Nv", N_ter_charged=False, C_ter_charged=True, SS="")
# assert "0.0 20.0 1 ; BB-BB-BB-BB " not in readin("Nf-Nfe-Nq-Nm-NmO-Nv-Nv-Nv.itp")
# assert "90.0 400.0" not in readin("Nf-Nfe-Nq-Nm-NmO-Nv-Nv-Nv.itp")
# =============================================================================