コード例 #1
0
ファイル: test_plotter.py プロジェクト: marktoakley/PyLatt
 def test_fit(self):
     pdb = ["ATOM      1  N   GLY A   1      -8.863  16.944  14.289  1.00 21.88", 
            "ATOM      2  CA  GLY A   1      -9.929  17.026  13.244  1.00 22.85",
            "ATOM      3  C   GLY A   1     -10.051  15.625  12.618  1.00 43.92",
            "ATOM      4  O   GLY A   1      -9.782  14.728  13.407  1.00 25.22",
            "ATOM      5  N   ILE A   2     -10.333  15.531  11.332  1.00 26.28",
            "ATOM      6  CA  ILE A   2     -10.488  14.266  10.600  1.00 20.84",
            "ATOM      7  C   ILE A   2      -9.367  13.302  10.658  1.00 11.81",
            "ATOM      8  O   ILE A   2      -9.580  12.092  10.969  1.00 20.31",
            "ATOM      9  CB  ILE A   2     -10.883  14.493   9.095  1.00 40.00",
            "ATOM     10  CG1 ILE A   2     -11.579  13.146   8.697  1.00 36.74",
            "ATOM     11  CG2 ILE A   2      -9.741  14.794   8.140  1.00 23.02",
            "ATOM     12  CD1 ILE A   2     -12.813  13.031   9.640  1.00 26.69",
            "ATOM     13  N   VAL A   3      -8.133  13.759  10.483  1.00 16.57",
            "ATOM     14  CA  VAL A   3      -6.966  12.901  10.576  1.00 15.75",
            "ATOM     15  C   VAL A   3      -6.892  12.161  11.922  1.00 22.09",
            "ATOM     16  O   VAL A   3      -6.547  10.990  12.037  1.00 24.52",
            "ATOM     17  CB  VAL A   3      -5.697  13.708  10.225  1.00 21.34",
            "ATOM     18  CG1 VAL A   3      -4.382  12.960  10.448  1.00 32.48",
            "ATOM     19  CG2 VAL A   3      -5.842  14.209   8.777  1.00 26.35",]
     off_latt = read_from_iterable(pdb)
     on_latt = to_lattice(off_latt, CubicLattice())
     self.assertIsNotNone(plot_fit(on_latt))
コード例 #2
0
ファイル: 4_pdb2lattice.py プロジェクト: marktoakley/PyLatt
'''
Fit an off-lattice structure to a lattice

@author: Mark Oakley
'''
from pylatt.lattice import FCCLattice
from pylatt.off_lattice import read_from_pdb, to_lattice
from pylatt.plotter import plot_fit
import matplotlib.pyplot as plt

structure = read_from_pdb("4mbn")

latt_struc = to_lattice(structure, FCCLattice())

plot_fit(latt_struc)
plt.show()