def test_restraint_probability_beads(self):
"""Test restraint works for all-bead systems"""
m = IMP.Model()
rbeads, dof = self.init_representation_beads_pmi2(m)
xlbeads, cldb = self.setup_crosslinks_beads(root_hier=rbeads,
mode="single_category")
self.assertEqual(len(dof.get_movers()), 60)
dof.get_nuisances_from_restraint(xlbeads)
self.assertEqual(len(dof.get_movers()), 62)
for xl in xlbeads.xl_list:
chain1 = xl[cldb.protein1_key]
chain2 = xl[cldb.protein2_key]
res1 = xl[cldb.residue1_key]
res2 = xl[cldb.residue2_key]
ids = xl[cldb.unique_id_key]
# randomize coordinates and check that the probability is OK
for j in range(100):
IMP.pmi.tools.shuffle_configuration(rbeads, max_translation=10)
cross_link_dict = {}
for xl in xlbeads.xl_list:
p0 = xl["Particle1"]
p1 = xl["Particle2"]
prob = xl["Restraint"].get_probability()
resid1 = xl[cldb.residue1_key]
chain1 = xl[cldb.protein1_key]
resid2 = xl[cldb.residue2_key]
chain2 = xl[cldb.protein2_key]
xlid = xl[cldb.unique_id_key]
d0 = IMP.core.XYZ(p0)
d1 = IMP.core.XYZ(p1)
sig1 = xl["Particle_sigma1"]
sig2 = xl["Particle_sigma2"]
psi = xl["Particle_psi"]
if xlid not in cross_link_dict:
cross_link_dict[xlid] = ([d0], [d1], [sig1], [sig2], [psi],
prob)
else:
cross_link_dict[xlid][0].append(d0)
cross_link_dict[xlid][1].append(d1)
cross_link_dict[xlid][2].append(sig1)
cross_link_dict[xlid][3].append(sig2)
cross_link_dict[xlid][4].append(psi)
for xlid in cross_link_dict:
test_prob = get_probability(cross_link_dict[xlid][0],
cross_link_dict[xlid][1],
cross_link_dict[xlid][2],
cross_link_dict[xlid][3],
cross_link_dict[xlid][4], 21.0,
0.01)
prob = cross_link_dict[xlid][5]
self.assertAlmostEqual(test_prob, prob, delta=0.0001)
rex = IMP.pmi.macros.ReplicaExchange0(
m,
root_hier=rbeads,
monte_carlo_sample_objects=dof.get_movers(),
number_of_frames=2,
test_mode=True,
replica_exchange_object=rem)
rex.execute_macro()
for output in [
'excluded.None.xl.db', 'included.None.xl.db',
'missing.None.xl.db'
]:
os.unlink(output)
kw.set_id_score_key("score")
xldb = IMP.pmi.io.crosslink.CrossLinkDataBase(kw)
xldb.create_set_from_file(tf.name)
os.remove(tf.name)
# 3) Add the restraint
xlr = IMP.pmi.restraints.crosslinking.CrossLinkingMassSpectrometryRestraint(
root_hier=root_hier,
database=xldb,
length=21,
label="XL",
resolution=1,
slope=0.01)
xlr.add_to_model()
output_objects.append(xlr)
dof.get_nuisances_from_restraint(
xlr) # needed to sample the nuisance particles (noise params)
### Connectivity keeps things connected along the backbone
crs = []
for mol in (m1A, m1B, m1C, m2A, m2C):
cr = IMP.pmi.restraints.stereochemistry.ConnectivityRestraint(mol)
cr.add_to_model()
output_objects.append(cr)
### Excluded volume - one for each state (they don't interact)
evr1 = IMP.pmi.restraints.stereochemistry.ExcludedVolumeSphere(
included_objects=(m1A, m1B, m1C))
evr1.add_to_model()
output_objects.append(evr1)
evr2 = IMP.pmi.restraints.stereochemistry.ExcludedVolumeSphere(
included_objects=(m2A, m2C))
def test_restraint_probability_complex(self):
"""Test restraint gets correct probabilities"""
m = IMP.Model()
rcomplex, dof = self.init_representation_complex_pmi2(m)
xlc, cldb = self.setup_crosslinks_complex(root_hier=rcomplex,
mode="single_category")
self.assertEqual(len(dof.get_movers()), 42)
dof.get_nuisances_from_restraint(xlc)
self.assertEqual(len(dof.get_movers()), 44)
# check all internals didn't change since last time
o = IMP.pmi.output.Output()
o.write_test("expensive_test_new_cross_link_ms_restraint.dat", [xlc])
passed = o.test(
self.get_input_file_name(
"expensive_test_new_cross_link_ms_restraint.dat"), [xlc])
self.assertEqual(passed, True)
rs = xlc.get_restraint()
# check the probability of cross-links
restraints = []
for xl in xlc.xl_list:
p0 = xl["Particle1"]
p1 = xl["Particle2"]
prob = xl["Restraint"].get_probability()
resid1 = xl[cldb.residue1_key]
chain1 = xl[cldb.protein1_key]
resid2 = xl[cldb.residue2_key]
chain2 = xl[cldb.protein2_key]
d0 = IMP.core.XYZ(p0)
d1 = IMP.core.XYZ(p1)
sig1 = xl["Particle_sigma1"]
sig2 = xl["Particle_sigma2"]
psi = xl["Particle_psi"]
d0 = IMP.core.XYZ(p0)
d1 = IMP.core.XYZ(p1)
dist = IMP.core.get_distance(d0, d1)
test_prob = get_probability([d0], [d1], [sig1], [sig2], [psi],
21.0, 0.0)
restraints.append(xl["Restraint"])
# check that the probability is the same for
# each cross-link
self.assertAlmostEqual(prob, test_prob, delta=0.00001)
# check the log_wrapper
log_wrapper_score = rs.unprotected_evaluate(None)
test_log_wrapper_score = log_evaluate(restraints)
self.assertAlmostEqual(log_wrapper_score,
test_log_wrapper_score,
delta=0.00001)
rex = IMP.pmi.macros.ReplicaExchange0(
m,
root_hier=rcomplex,
monte_carlo_sample_objects=dof.get_movers(),
number_of_frames=2,
test_mode=True,
replica_exchange_object=rem)
rex.execute_macro()
for output in [
'excluded.None.xl.db',
'expensive_test_new_cross_link_ms_restraint.dat',
'included.None.xl.db', 'missing.None.xl.db'
]:
os.unlink(output)
DSS1 = IMP.pmi.io.crosslink.CrossLinkDataBase(kw)
DSS1.create_set_from_file(datadirectory + 'DSS.Inter.csv')
x_dss1 = IMP.pmi.restraints.crosslinking.CrossLinkingMassSpectrometryRestraint(
root_hier=representation,
CrossLinkDataBase=DSS1,
length=21,
label="DSS_Inter",
resolution=1.0,
slope=0.02)
x_dss1.rs.set_weight(5.0)
x_dss1.add_to_model()
sampleobjects.append(x_dss1)
outputobjects.append(x_dss1)
dof.get_nuisances_from_restraint(x_dss1)
sf = IMP.core.RestraintsScoringFunction(IMP.pmi.tools.get_restraint_set(m))
print "ilan3", sf.evaluate(False)
###Medium + High Confidence Intramolecular crosslinks
DSS2 = IMP.pmi.io.crosslink.CrossLinkDataBase(kw)
DSS2.create_set_from_file(datadirectory + 'DSS.Intra.csv')
x_dss2 = IMP.pmi.restraints.crosslinking.CrossLinkingMassSpectrometryRestraint(
root_hier=representation,
CrossLinkDataBase=DSS2,
length=21,
label="DSS_Intra",
resolution=1.0,
slope=0.02)
"../data/Interlinks_Nef_AP2_20190723_renamed_renumbered_nonambiguos.csv")
xl1 = IMP.pmi.restraints.crosslinking.CrossLinkingMassSpectrometryRestraint(
root_hier=hier,
database=cldb,
resolution=1.0,
length=21.0,
slope=0.02,
linker=ihm.cross_linkers.dsso)
xl1.add_to_model()
xl1.set_weight(1.0)
rmf_restraints.append(xl1)
output_objects.append(xl1)
dof.get_nuisances_from_restraint(xl1)
##############################
# Occams Spring restaint
##############################
if include_Occams:
occ = IMP.pmi.restraints.occams.OccamsRestraint(
hier,
hier,
'equiv_assis_self.dat',
'../data/alns',
sample_sys_1=False,
sigma_init=8.0,
slope=0.0005,
psi_nuisances_are_optimized=True,
sigma_nuisances_are_optimized=True)
def test_restraint_probability_beads(self):
"""Test restraint works for all-bead systems"""
for i in range(2):
m = IMP.Model()
if i==0:
rbeads=self.init_representation_beads(m)
xlbeads,cldb=self.setup_crosslinks_beads(rbeads,"single_category")
else:
rbeads,dof=self.init_representation_beads_pmi2(m)
xlbeads,cldb=self.setup_crosslinks_beads(root_hier=rbeads,mode="single_category")
self.assertEqual(len(dof.get_movers()),60)
dof.get_nuisances_from_restraint(xlbeads)
self.assertEqual(len(dof.get_movers()),62)
for xl in xlbeads.xl_list:
chain1 = xl[cldb.protein1_key]
chain2 = xl[cldb.protein2_key]
res1 = xl[cldb.residue1_key]
res2 = xl[cldb.residue2_key]
ids = xl[cldb.unique_id_key]
# randomize coordinates and check that the probability is OK
print("testing PMI version "+str(i+1))
for j in range(100):
if i==0:
rbeads.shuffle_configuration(max_translation=10)
else:
IMP.pmi.tools.shuffle_configuration(rbeads,max_translation=10)
cross_link_dict={}
for xl in xlbeads.xl_list:
p0 = xl["Particle1"]
p1 = xl["Particle2"]
prob = xl["Restraint"].get_probability()
resid1 = xl[cldb.residue1_key]
chain1 = xl[cldb.protein1_key]
resid2 = xl[cldb.residue2_key]
chain2 = xl[cldb.protein2_key]
xlid=xl[cldb.unique_id_key]
d0 = IMP.core.XYZ(p0)
d1 = IMP.core.XYZ(p1)
sig1 = xl["Particle_sigma1"]
sig2 = xl["Particle_sigma2"]
psi = xl["Particle_psi"]
if xlid not in cross_link_dict:
cross_link_dict[xlid]=([d0],[d1],[sig1],[sig2],[psi],prob)
else:
cross_link_dict[xlid][0].append(d0)
cross_link_dict[xlid][1].append(d1)
cross_link_dict[xlid][2].append(sig1)
cross_link_dict[xlid][3].append(sig2)
cross_link_dict[xlid][4].append(psi)
for xlid in cross_link_dict:
test_prob=get_probability(cross_link_dict[xlid][0],
cross_link_dict[xlid][1],
cross_link_dict[xlid][2],
cross_link_dict[xlid][3],
cross_link_dict[xlid][4],21.0,0.01)
prob=cross_link_dict[xlid][5]
self.assertAlmostEqual(test_prob,prob, delta=0.0001)
if i==0:
rex0 = IMP.pmi.macros.ReplicaExchange0(m,
rbeads,
monte_carlo_sample_objects=[rbeads],
number_of_frames=2,
test_mode=True,
replica_exchange_object = rem)
rex0.execute_macro()
else:
rex = IMP.pmi.macros.ReplicaExchange0(m,
root_hier=rbeads,
monte_carlo_sample_objects=dof.get_movers(),
number_of_frames=2,
test_mode=True,
replica_exchange_object = rem)
rex.execute_macro()
for output in ['excluded.None.xl.db',
'included.None.xl.db', 'missing.None.xl.db']:
os.unlink(output)
xldb = IMP.pmi.io.crosslink.CrossLinkDataBase(kw)
xldb.create_set_from_file(tf.name)
os.remove(tf.name)
# 3) Add the restraint
xlr = IMP.pmi.restraints.crosslinking.CrossLinkingMassSpectrometryRestraint(
root_hier=root_hier,
CrossLinkDataBase=xldb,
length=21,
label="XL",
resolution=1,
slope=0.01)
xlr.add_to_model()
output_objects.append(xlr)
rmf_restraints.append(xlr)
dof.get_nuisances_from_restraint(xlr) # needed to sample the nuisance particles (noise params)
### Connectivity keeps things connected along the backbone
crs = []
for mol in (m1A,m1B,m1C,m2A,m2C):
cr = IMP.pmi.restraints.stereochemistry.ConnectivityRestraint(mol)
cr.add_to_model()
output_objects.append(cr)
rmf_restraints.append(cr)
### Excluded volume - one for each state (they don't interact)
evr1 = IMP.pmi.restraints.stereochemistry.ExcludedVolumeSphere(included_objects = (m1A,m1B,m1C))
evr1.add_to_model()
output_objects.append(evr1)
evr2 = IMP.pmi.restraints.stereochemistry.ExcludedVolumeSphere(included_objects = (m2A,m2C))
evr2.add_to_model()
xldb = IMP.pmi.io.crosslink.CrossLinkDataBase(kw)
xldb.create_set_from_file(tf.name)
os.remove(tf.name)
# 3) Add the restraint
xlr = IMP.pmi.restraints.crosslinking.CrossLinkingMassSpectrometryRestraint(
root_hier=root_hier,
database=xldb,
length=21,
label="XL",
resolution=1,
slope=0.01)
xlr.add_to_model()
output_objects.append(xlr)
# needed to sample the nuisance particles (noise params)
dof.get_nuisances_from_restraint(xlr)
# Connectivity keeps things connected along the backbone
crs = []
for mol in (m1A, m1B, m1C, m2A, m2C):
cr = IMP.pmi.restraints.stereochemistry.ConnectivityRestraint(mol)
cr.add_to_model()
output_objects.append(cr)
# Excluded volume - one for each state (they don't interact)
evr1 = IMP.pmi.restraints.stereochemistry.ExcludedVolumeSphere(
included_objects=(m1A, m1B, m1C))
evr1.add_to_model()
output_objects.append(evr1)
evr2 = IMP.pmi.restraints.stereochemistry.ExcludedVolumeSphere(
included_objects=(m2A, m2C))
def test_restraint_probability_complex(self):
"""Test restraint gets correct probabilities"""
for i in range(2):
m = IMP.Model()
print("Testing PMI version",i+1)
if i==0:
rcomplex = self.init_representation_complex(m)
xlc,cldb = self.setup_crosslinks_complex(rcomplex,"single_category")
else:
rcomplex,dof=self.init_representation_complex_pmi2(m)
xlc,cldb = self.setup_crosslinks_complex(root_hier=rcomplex,
mode="single_category")
self.assertEqual(len(dof.get_movers()),42)
dof.get_nuisances_from_restraint(xlc)
self.assertEqual(len(dof.get_movers()),44)
# check all internals didn't change since last time
o=IMP.pmi.output.Output()
o.write_test("expensive_test_new_cross_link_ms_restraint.dat", [xlc])
passed=o.test(self.get_input_file_name("expensive_test_new_cross_link_ms_restraint.dat"),
[xlc])
self.assertEqual(passed, True)
rs = xlc.get_restraint()
# check the probability of cross-links
restraints=[]
for xl in xlc.xl_list:
p0 = xl["Particle1"]
p1 = xl["Particle2"]
prob = xl["Restraint"].get_probability()
resid1 = xl[cldb.residue1_key]
chain1 = xl[cldb.protein1_key]
resid2 = xl[cldb.residue2_key]
chain2 = xl[cldb.protein2_key]
d0 = IMP.core.XYZ(p0)
d1 = IMP.core.XYZ(p1)
sig1 = xl["Particle_sigma1"]
sig2 = xl["Particle_sigma2"]
psi = xl["Particle_psi"]
d0 = IMP.core.XYZ(p0)
d1 = IMP.core.XYZ(p1)
dist=IMP.core.get_distance(d0, d1)
test_prob=get_probability([d0],[d1],[sig1],[sig2],[psi],21.0,0.0)
restraints.append(xl["Restraint"])
# check that the probability is the same for
# each cross-link
self.assertAlmostEqual(prob, test_prob, delta=0.00001)
# check the log_wrapper
log_wrapper_score=rs.unprotected_evaluate(None)
test_log_wrapper_score=log_evaluate(restraints)
self.assertAlmostEqual(log_wrapper_score, test_log_wrapper_score, delta=0.00001)
if i==0:
rex0 = IMP.pmi.macros.ReplicaExchange0(m,
rcomplex,
monte_carlo_sample_objects=[rcomplex],
number_of_frames=2,
test_mode=True,
replica_exchange_object = rem)
rex0.execute_macro()
else:
rex = IMP.pmi.macros.ReplicaExchange0(m,
root_hier=rcomplex,
monte_carlo_sample_objects=dof.get_movers(),
number_of_frames=2,
test_mode=True,
replica_exchange_object = rem)
rex.execute_macro()
for output in ['excluded.None.xl.db',
'expensive_test_new_cross_link_ms_restraint.dat',
'included.None.xl.db', 'missing.None.xl.db']:
os.unlink(output)
x_Robinson = IMP.pmi.restraints.crosslinking.CrossLinkingMassSpectrometryRestraint(
root_hier=representation,
label="Robinson",
database=Robinson,
length=30,
resolution=1.0,
slope=0.02,
weight=1.0,
)
x_Robinson.add_to_model()
sampleobjects.append(x_Robinson)
outputobjects.append(x_Robinson)
dof.get_nuisances_from_restraint(x_Robinson)
# # XL-MS Dataset 2
# Schilbach = IMP.pmi.io.crosslink.CrossLinkDataBase(kw)
# Schilbach.create_set_from_file(datadirectory + 'schilbach_mpic_xls.csv')
# Schilbach.create_set_from_file(datadirectory + 'schilbach_tfiik_xls.csv')
# x_Schilbach = IMP.pmi.restraints.crosslinking.CrossLinkingMassSpectrometryRestraint(
# root_hier=representation,
# label="Schilbach",
#
# database=Schilbach,
# length=30,
# resolution=1.0,
#
def test_atomic_xl(self):
""" test PMI setup of atomic XL restraint """
# fake data
tname = self.get_tmp_file_name("test.txt")
with open(tname, "w") as fh:
fh.write("prot1,res1,prot2,res2\nProt1,7,Prot1,39\n")
cldbkc=IMP.pmi.io.crosslink.CrossLinkDataBaseKeywordsConverter()
cldbkc.set_protein1_key("prot1")
cldbkc.set_protein2_key("prot2")
cldbkc.set_residue1_key("res1")
cldbkc.set_residue2_key("res2")
cldb = IMP.pmi.io.crosslink.CrossLinkDataBase(cldbkc)
cldb.create_set_from_file(tname)
self.assertEqual(cldb.get_number_of_xlid(),1)
# create two states, each with two copies of the protein
mdl = IMP.Model()
s = IMP.pmi.topology.System(mdl)
seqs = IMP.pmi.topology.Sequences(self.get_input_file_name('multi_seq.fasta'),
name_map={'Protein_1':'Prot1'})
# build state 1
st1 = s.create_state()
m1 = st1.create_molecule("Prot1",sequence=seqs["Prot1"],chain_id='A')
m1_res = m1.add_structure(self.get_input_file_name('multi.pdb'),
chain_id='A',offset=-54,
model_num=0)
m1.add_representation(m1_res,resolutions=[0])
m1a = m1.create_copy(chain_id='G')
m1a_res = m1a.add_structure(self.get_input_file_name('multi.pdb'),chain_id='G',offset=-54)
m1a.add_representation(m1a_res,resolutions=[0])
# build state 2
st2 = s.create_state()
m2 = st2.create_molecule("Prot1",sequence=seqs["Prot1"],chain_id='A')
m2_res = m2.add_structure(self.get_input_file_name('multi.pdb'),
chain_id='A',offset=-54,
model_num=1)
m2.add_representation(m2_res,resolutions=[0])
m2a = m2.create_copy(chain_id='G')
m2a_res = m2a.add_structure(self.get_input_file_name('multi.pdb'),chain_id='G',offset=-54)
m2a.add_representation(m2a_res,resolutions=[0])
hier = s.build()
#IMP.atom.show_molecular_hierarchy(hier)
xl = IMP.pmi.restraints.crosslinking.AtomicCrossLinkMSRestraint(hier,
cldb,
nstates=[0,1],
atom_type="CA")
# check that you created 8 restraints:
# Each state: A1-B1, A1-B2, A2-B1, A2-B2
rs=xl.get_restraint_set()
self.assertEqual(rs.get_number_of_restraints(),1)
xlrs=IMP.isd.AtomicCrossLinkMSRestraint.get_from(rs.get_restraint(0))
self.assertIsInstance(xlrs,IMP.isd.AtomicCrossLinkMSRestraint)
self.assertEqual(xlrs.get_number_of_contributions(),8)
dof = IMP.pmi.dof.DegreesOfFreedom(mdl)
dof.get_nuisances_from_restraint(xl)
self.assertEqual(len(dof.get_movers()),2)
output_rs.append(rnoes)
# add dihedral restraints
rdihed = DihedralsRestraint(tuple_selection_quads, dihedrals, hier)
rdihed.add_to_model()
all_rs.append(rdihed)
output_rs.append(rdihed)
# add CHARMM restraints
rcharmm = CharmmForceFieldRestraint(hier)
rcharmm.add_to_model()
all_rs.append(rcharmm)
# set up simulation
dof = IMP.pmi.dof.DegreesOfFreedom(m)
dof.get_nuisances_from_restraint(rnoes)
dof.get_nuisances_from_restraint(rdihed)
# minimize via md
md_ps = dof.setup_md(ubq)
IMP.set_log_level(IMP.SILENT)
# run replica exchange md with monte carlo
rex = IMP.pmi.macros.ReplicaExchange0(m,
root_hier=hier,
crosslink_restraints=output_rs,
output_objects=all_rs,
number_of_frames=100000,
monte_carlo_sample_objects=dof.get_movers(),
monte_carlo_steps=10,
molecular_dynamics_sample_objects=md_ps,
molecular_dynamics_steps=10,
def test_atomic_xl(self):
""" test PMI setup of atomic XL restraint """
# fake data
tname = self.get_tmp_file_name("test.txt")
with open(tname, "w") as fh:
fh.write("prot1,res1,prot2,res2\nProt1,7,Prot1,39\n")
cldbkc = IMP.pmi.io.crosslink.CrossLinkDataBaseKeywordsConverter()
cldbkc.set_protein1_key("prot1")
cldbkc.set_protein2_key("prot2")
cldbkc.set_residue1_key("res1")
cldbkc.set_residue2_key("res2")
cldb = IMP.pmi.io.crosslink.CrossLinkDataBase(cldbkc)
cldb.create_set_from_file(tname)
self.assertEqual(cldb.get_number_of_xlid(), 1)
# create two states, each with two copies of the protein
mdl = IMP.Model()
s = IMP.pmi.topology.System(mdl)
seqs = IMP.pmi.topology.Sequences(
self.get_input_file_name('multi_seq.fasta'),
name_map={'Protein_1': 'Prot1'})
# build state 1
st1 = s.create_state()
m1 = st1.create_molecule("Prot1", sequence=seqs["Prot1"], chain_id='A')
m1_res = m1.add_structure(self.get_input_file_name('multi.pdb'),
chain_id='A',
offset=-54,
model_num=0)
m1.add_representation(m1_res, resolutions=[0])
m1a = m1.create_copy(chain_id='G')
m1a_res = m1a.add_structure(self.get_input_file_name('multi.pdb'),
chain_id='G',
offset=-54)
m1a.add_representation(m1a_res, resolutions=[0])
# build state 2
st2 = s.create_state()
m2 = st2.create_molecule("Prot1", sequence=seqs["Prot1"], chain_id='A')
m2_res = m2.add_structure(self.get_input_file_name('multi.pdb'),
chain_id='A',
offset=-54,
model_num=1)
m2.add_representation(m2_res, resolutions=[0])
m2a = m2.create_copy(chain_id='G')
m2a_res = m2a.add_structure(self.get_input_file_name('multi.pdb'),
chain_id='G',
offset=-54)
m2a.add_representation(m2a_res, resolutions=[0])
hier = s.build()
#IMP.atom.show_molecular_hierarchy(hier)
xl = IMP.pmi.restraints.crosslinking.AtomicCrossLinkMSRestraint(
hier, cldb, nstates=[0, 1], atom_type="CA")
# check that you created 8 restraints:
# Each state: A1-B1, A1-B2, A2-B1, A2-B2
rs = xl.get_restraint_set()
rs.set_was_used(True)
self.assertEqual(rs.get_number_of_restraints(), 1)
xlrs = IMP.isd.AtomicCrossLinkMSRestraint.get_from(rs.get_restraint(0))
self.assertIsInstance(xlrs, IMP.isd.AtomicCrossLinkMSRestraint)
self.assertEqual(xlrs.get_number_of_contributions(), 8)
dof = IMP.pmi.dof.DegreesOfFreedom(mdl)
dof.get_nuisances_from_restraint(xl)
self.assertEqual(len(dof.get_movers()), 2)
DHS1.create_set_from_file(datadirectory + 'DHS.Inter.csv')
x_dhs1 = IMP.pmi.restraints.crosslinking.CrossLinkingMassSpectrometryRestraint(
root_hier=representation,
database=DHS1,
linker=ihm.cross_linkers.dhso,
length=21,
label="DHS_Inter",
resolution=1.0,
slope=0.02)
x_dhs1.rs.set_weight(7.5)
x_dhs1.add_to_model()
sampleobjects.append(x_dhs1)
sampleobjects.append(x_dhs1)
outputobjects.append(x_dhs1)
dof.get_nuisances_from_restraint(x_dhs1)
sf = IMP.core.RestraintsScoringFunction(IMP.pmi.tools.get_restraint_set(m))
print "ilan3", sf.evaluate(False)
# Medium + High Confidence Intramolecular crosslinks
DHS2 = IMP.pmi.io.crosslink.CrossLinkDataBase(kw)
DHS2.create_set_from_file(datadirectory + 'DHS.Intra.csv')
x_dhs2 = IMP.pmi.restraints.crosslinking.CrossLinkingMassSpectrometryRestraint(
root_hier=representation,
database=DHS2,
linker=ihm.cross_linkers.dhso,
length=21,
label="DHS_Intra",
resolution=1.0,
