diff --git a/test/test_multiplefit.py b/test/test_multiplefit.py
index 3d2f1e657e0bfe8571c74583b4651f5e44e0e919..05e38b4583f5c309b41658b4d1d7af01820d1231 100755
--- a/test/test_multiplefit.py
+++ b/test/test_multiplefit.py
@@ -3,7 +3,7 @@ import IMP
import IMP.core
import IMP.algebra
import IMP.atom
-
+import IMP.test
import IMP.pmi.macros
import IMP.bayesianem
@@ -11,7 +11,7 @@ import IMP.bayesianem.restraint
import math
-def setup_gaussian():
+def setup_gaussian(m):
std=[1,1,1]
center=[0,0,0]
var=[s**2 for s in std]
@@ -25,11 +25,10 @@ def setup_gaussian():
return p
-def create_gem_ref(target_ps,density_ps,label):
- gem = IMP.bayesianem.restraint.GaussianEMRestraintWrapper(density_ps,target_ps=target_ps,
- slope=0.000001,
- target_radii_scale=3.0,
- target_is_rigid_body=True)
+def create_gem_ref(root_hier, target_ps, density_ps, label):
+ gem = IMP.bayesianem.restraint.GaussianEMRestraintWrapper(
+ density_ps, target_ps=target_ps, slope=0.000001,
+ target_radii_scale=3.0, target_is_rigid_body=True)
gem.set_label(label)
gem.add_target_density_to_hierarchy(root_hier)
gem.add_to_model()
@@ -56,76 +55,81 @@ def create_gem_cross(target_ps,density_ps,label):
return gem
-# setting up parameters
-
-rbmaxtrans = 4.00
-fbmaxtrans = 5.00
-rbmaxrot=0.05
-outputobjects = []
-sampleobjects = []
-
-# setting up topology
-
-m = IMP.Model()
-s = IMP.pmi.topology.System(m)
-root_hier = s.build()
-
-#em
-p11=setup_gaussian()
-p21=setup_gaussian()
-p31=setup_gaussian()
-p12=setup_gaussian()
-p22=setup_gaussian()
-p32=setup_gaussian()
-
-#root_hier.add_child(IMP.atom.Hierarchy.setup_particle(p1))
-#root_hier.add_child(IMP.atom.Hierarchy.setup_particle(p2))
-#root_hier.add_child(IMP.atom.Hierarchy.setup_particle(p3))
-
-IMP.atom.show_molecular_hierarchy(root_hier)
-
-
-gem=create_gem_ref([p11,p12],[p21,p22],'12')
-print(gem.get_output())
-outputobjects.append(gem)
-sampleobjects.append(gem)
-
-gem=create_gem_ref([p11,p12],[p31,p32],'13')
-print(gem.get_output())
-outputobjects.append(gem)
-sampleobjects.append(gem)
-
-gem=create_gem_cross([p21,p22],[p31,p32],'23')
-print(gem.get_output())
-outputobjects.append(gem)
-sampleobjects.append(gem)
-
-
-
-mc1=IMP.pmi.macros.ReplicaExchange0(m,
- root_hier=root_hier,
- monte_carlo_sample_objects=sampleobjects,
- output_objects=outputobjects,
- monte_carlo_temperature=1.0,
- simulated_annealing=None,
- simulated_annealing_minimum_temperature=1.0,
- simulated_annealing_maximum_temperature=20.0,
- simulated_annealing_minimum_temperature_nframes=100,
- simulated_annealing_maximum_temperature_nframes=100,
- replica_exchange_minimum_temperature=1.0,
- replica_exchange_maximum_temperature=100.0,
- number_of_best_scoring_models=0,
- monte_carlo_steps=10,
- number_of_frames=100000,
- write_initial_rmf=True,
- initial_rmf_name_suffix="initial",
- stat_file_name_suffix="stat",
- best_pdb_name_suffix="model",
- do_clean_first=True,
- do_create_directories=True,
- global_output_directory="output_shuffle_rex_xl",
- rmf_dir="rmfs/",
- best_pdb_dir="pdbs/",
- replica_stat_file_suffix="stat_replica")
-mc1.execute_macro()
-
+class Tests(IMP.test.TestCase):
+ def test_multiple(self):
+ # setting up parameters
+
+ rbmaxtrans = 4.00
+ fbmaxtrans = 5.00
+ rbmaxrot=0.05
+ outputobjects = []
+ sampleobjects = []
+
+ # setting up topology
+
+ m = IMP.Model()
+ s = IMP.pmi.topology.System(m)
+ root_hier = s.build()
+
+ #em
+ p11=setup_gaussian(m)
+ p21=setup_gaussian(m)
+ p31=setup_gaussian(m)
+ p12=setup_gaussian(m)
+ p22=setup_gaussian(m)
+ p32=setup_gaussian(m)
+
+ #root_hier.add_child(IMP.atom.Hierarchy.setup_particle(p1))
+ #root_hier.add_child(IMP.atom.Hierarchy.setup_particle(p2))
+ #root_hier.add_child(IMP.atom.Hierarchy.setup_particle(p3))
+
+ IMP.atom.show_molecular_hierarchy(root_hier)
+
+
+ gem=create_gem_ref(root_hier, [p11,p12],[p21,p22],'12')
+ print(gem.get_output())
+ outputobjects.append(gem)
+ sampleobjects.append(gem)
+
+ gem=create_gem_ref(root_hier, [p11,p12],[p31,p32],'13')
+ print(gem.get_output())
+ outputobjects.append(gem)
+ sampleobjects.append(gem)
+
+ gem=create_gem_cross([p21,p22],[p31,p32],'23')
+ print(gem.get_output())
+ outputobjects.append(gem)
+ sampleobjects.append(gem)
+
+
+
+ mc1=IMP.pmi.macros.ReplicaExchange0(
+ m, root_hier=root_hier,
+ monte_carlo_sample_objects=sampleobjects,
+ output_objects=outputobjects,
+ monte_carlo_temperature=1.0,
+ simulated_annealing=None,
+ simulated_annealing_minimum_temperature=1.0,
+ simulated_annealing_maximum_temperature=20.0,
+ simulated_annealing_minimum_temperature_nframes=100,
+ simulated_annealing_maximum_temperature_nframes=100,
+ replica_exchange_minimum_temperature=1.0,
+ replica_exchange_maximum_temperature=100.0,
+ number_of_best_scoring_models=0,
+ monte_carlo_steps=10,
+ number_of_frames=100000,
+ write_initial_rmf=True,
+ initial_rmf_name_suffix="initial",
+ stat_file_name_suffix="stat",
+ best_pdb_name_suffix="model",
+ do_clean_first=True,
+ do_create_directories=True,
+ global_output_directory="output_shuffle_rex_xl",
+ rmf_dir="rmfs/",
+ best_pdb_dir="pdbs/",
+ replica_stat_file_suffix="stat_replica")
+ mc1.execute_macro()
+
+
+if __name__ == '__main__':
+ IMP.test.main()