def test_0(self):
print (smd.calc_saxs_md.__doc__)
traj0 = io.load("./data/solu.pdb", "./data/solu.pdb")
traj1 = io.load("./data/solv.pdb", "./data/solv.pdb")
@Timer()
def test():
v = smd.calc_saxs_md(solute_traj=traj0,
solvent_traj=traj1,
explicit_hydrogen=True,
dtype='ndarray')
test()
# make sure to reproduce saxs's data
v = smd.calc_saxs_md(solute_traj=traj0,
solvent_traj=traj1,
explicit_hydrogen=True,
dtype='ndarray')
import numpy as np
from pytraj.testing import aa_eq
saved_data = np.loadtxt("./data/saxs.out", skiprows=9).transpose()
print (v)
aa_eq(v, saved_data[1])
def test():
v = smd.calc_saxs_md(solute_traj=traj0,
solvent_traj=traj1,
explicit_hydrogen=True,
dtype='ndarray')