# example, instead of creating 130 spin systems, we download the spin systems from
# a remote file and load it directly to the Simulator object.
import matplotlib.pyplot as plt
from mrsimulator import Simulator
from mrsimulator.methods import BlochDecaySpectrum
from mrsimulator import signal_processing as sp
# sphinx_gallery_thumbnail_number = 1
# %%
# Create the Simulator object and load the spin systems from an external file.
sim = Simulator()
file_ = "https://sandbox.zenodo.org/record/687656/files/protein_GB1_15N_13CA_13CO.mrsys"
sim.load_spin_systems(file_) # load the spin systems.
print(f"number of spin systems = {len(sim.spin_systems)}")
# %%
all_sites = sim.sites().to_pd()
all_sites.head()
# %%
# Create a :math:`^{13}\text{C}` Bloch decay spectrum method.
method_13C = BlochDecaySpectrum(
channels=["13C"],
magnetic_flux_density=11.74, # in T
rotor_frequency=3000, # in Hz
spectral_dimensions=[{
"count": 8192,
"spectral_width": 5e4, # in Hz
# :math:`^{17}\text{O}` EFG tensor information from Grandinetti `et al.` [#f1]_
import matplotlib.pyplot as plt
from mrsimulator import Simulator
from mrsimulator.methods import Method2D
from mrsimulator import signal_processing as sp
# sphinx_gallery_thumbnail_number = 2
# %%
# Create the Simulator object and load the spin systems database or url address.
sim = Simulator()
# load the spin systems from url.
filename = "https://sandbox.zenodo.org/record/687656/files/coesite.mrsys"
sim.load_spin_systems(filename)
# %%
# Use the generic 2D method, `Method2D`, to simulate a DAS spectrum by customizing the
# method parameters, as shown below. Note, the Method2D method simulates an infinite
# spinning speed spectrum.
das = Method2D(
channels=["17O"],
magnetic_flux_density=11.74, # in T
spectral_dimensions=[
{
"count":
256,
"spectral_width":
5e3, # in Hz
"reference_offset":
import matplotlib.pyplot as plt
from mrsimulator import Simulator
from mrsimulator.method.lib import BlochDecaySpectrum
from mrsimulator.method import SpectralDimension
from mrsimulator import signal_processor as sp
# sphinx_gallery_thumbnail_number = 1
# %%
# Create the Simulator object and load the spin systems from an external file.
sim = Simulator()
host = "https://ssnmr.org/sites/default/files/mrsimulator/"
filename = "protein_GB1_15N_13CA_13CO.mrsys"
sim.load_spin_systems(host + filename) # load the spin systems.
print(f"number of spin systems = {len(sim.spin_systems)}")
# %%
all_sites = sim.sites().to_pd()
all_sites.head()
# %%
# Create a :math:`^{13}\text{C}` Bloch decay spectrum method.
method_13C = BlochDecaySpectrum(
channels=["13C"],
magnetic_flux_density=11.74, # in T
rotor_frequency=3000, # in Hz
spectral_dimensions=[
SpectralDimension(
count=8192,
