def setUpClass(self):
from moleculekit.home import home
from moleculekit.molecule import Molecule
import numpy as np
import os
self.testfolder = home(dataDir='molecule-writers')
mol = Molecule(os.path.join(self.testfolder, 'filtered.pdb'))
mol.coords = np.tile(mol.coords, (1, 1, 2))
mol.filter('protein and resid 1 to 20')
mol.boxangles = np.ones((3, 2), dtype=np.float32) * 90
mol.box = np.ones((3, 2), dtype=np.float32) * 15
mol.step = np.arange(2)
mol.time = np.arange(2) * 1E5
mol.fileloc = [mol.fileloc[0], mol.fileloc[0]]
self.mol = mol
def setUpClass(self):
from moleculekit.home import home
from moleculekit.molecule import Molecule
import numpy as np
import os
self.testfolder = home(dataDir="molecule-writers")
mol = Molecule(os.path.join(self.testfolder, "filtered.psf"))
mol.read(os.path.join(self.testfolder, "filtered.pdb"))
mol.coords = np.tile(mol.coords, (1, 1, 2))
mol.filter("protein and resid 1 to 20")
mol.boxangles = np.ones((3, 2), dtype=np.float32) * 90
mol.box = np.ones((3, 2), dtype=np.float32) * 15
mol.step = np.arange(2)
mol.time = np.arange(2) * 1e5
mol.fileloc = [mol.fileloc[0], mol.fileloc[0]]
mol.bondtype[:] = "1"
self.mol = mol