def test_py_cpu_smoke(self):
traj = trajectory.load(ref_file('ala2.pdb'))
num_molecules = 1
detector = xray.Detector.generic()
detector.beam.photons_scattered_per_shot = 1e3
I = scatter.simulate_shot(traj, num_molecules, detector,
finite_photon=True)
# simple statistical sanity check
assert np.abs(I.sum() - detector.beam.photons_scattered_per_shot) < \
np.sqrt(detector.beam.photons_scattered_per_shot)*6.0
def test_python_call(self):
"""
Test the GPU scattering simulation interface (scatter.simulate)
"""
if not GPU: raise SkipTest
print "testing python wrapper fxn..."
traj = trajectory.load(ref_file('ala2.pdb'))
num_molecules = 512
detector = xray.Detector.generic()
py_I = scatter.simulate_shot(traj, num_molecules, detector)
assert not np.all( py_I == 0.0 )
assert not np.isnan(np.sum( py_I ))
from odin import installed
if installed.gpuscatter:
GPU = True
from odin import gpuscatter
else:
GPU = False
from odin.refdata import cromer_mann_params
from odin import xray, scatter, cpuscatter, structure
from odin.structure import rand_rotate_molecule
from mdtraj import trajectory
import matplotlib.pyplot as plt
# traj = trajectory.load('reference/ala2.pdb')
traj = structure.load_coor('reference/gold1k.coor')
num_molecules = 10
detector = xray.Detector.generic()
detector.beam.photons_scattered_per_shot = 1e4
I = scatter.simulate_shot(traj, num_molecules, detector,
finite_photon=False)
print I.shape
plt.imshow( I.reshape(201,201), vmin=0, vmax=1e5 )
plt.show()
