Exemplo n.º 1
0
def setup_DummyProject():
    global theProject
    os.chdir(cdefs.cingDefinitions.tmpdir)
    print('Now in %s' % cdefs.cingDefinitions.tmpdir)
    theProject = Project.new(TEST)
    # create a molecule
    mol = molecule.Molecule(TEST)
    theProject.appendMolecule(mol)
    c = mol.addChain('A')
    c.addResidue('ALA', 1, Nterminal = True)
    c.addResidue('VAL', 2)
    c.addResidue('PHE', 3)
    c.addResidue('ARG', 4)
    c.addResidue('GLU', 5, Cterminal = True)
    c = mol.addChain('B')
    c.addResidue('DG', 1, Nterminal = True)
    c.addResidue('DA', 2)
    c.addResidue('DT', 3)
    c.addResidue('DC', 4, Cterminal = True)
    c = mol.addChain('C')
    c.addResidue('RGUA', 1, convention=constants.INTERNAL_0, Nterminal = True)
    c.addResidue('RADE', 2, convention=constants.INTERNAL_0)
    c.addResidue('URA', 3, convention=constants.INTERNAL_0) # not RTHY normally of course.
    c.addResidue('RTHY', 4, convention=constants.INTERNAL_0)
    c.addResidue('RCYT',  5, convention=constants.INTERNAL_0, Cterminal = True)
    c = mol.addChain('D')
    for i in range(1,11):
        c.addResidue('HOH', i )
    # end for
    c = mol.addChain('E') # Unknown residue to CING
    c.addResidue('ACE', 1)
    c = mol.addChain('F') # Ions are also other
    c.addResidue('CA2P', 1)
    for residue in mol.allResidues():
        residue.addAllAtoms()
    # end for
    mol.updateAll()
    io.message('{0}\n',mol.format())