test.py

from src.BioHelpers_FABER.cmap import Cmap
from src.BioHelpers_FABER.gmap import gaussWeightMap
from src.BioHelpers_FABER.bio_mod import arrToList
from src.BioHelpers_FABER.visualisation import show_contact_map
import matplotlib.pyplot as plt


if __name__ == "__main__":
    c1 = Cmap(68)
    c1.load_native_pdb(
        filename="tests/4pqv_A.pdb",
        id="4pqv",
        reference="nearest",
        contact_threshold=10,
    )
    c1.load_contacts_from_restraints("simrna_dca_4pqv_A.res", "DCA_Restraints")
    c1.load_contacts_from_restraints("simrna_coconet_4pqv_A.res", "COCONET_Restraints")
    print(
        c1.l,
        c1.contacts["DCA_Restraints"].sum(),
        c1.ppvs["DCA_Restraints"],
        c1.gauss["DCA_Restraints"],
    )
    print(
        c1.l,
        c1.contacts["COCONET_Restraints"].sum(),
        c1.ppvs["COCONET_Restraints"],
        c1.gauss["COCONET_Restraints"],
    )
    fig, ax = show_contact_map(c1, ["DCA_Restraints"], mark_match=True)
    plt.show()