Fail restraint setup if invalid particles are given

Rather than ignoring non-rigid invalid particles, or passing rigid invalid particles on, throw an exception. Closes salilab/pmi#262.
salilab · Nov 18, 2023 · f7e964c · f7e964c
1 parent ac5844f
commit f7e964c
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diff --git a/modules/saxs/src/RigidBodiesProfileHandler.cpp b/modules/saxs/src/RigidBodiesProfileHandler.cpp
@@ -25,6 +25,11 @@ RigidBodiesProfileHandler::RigidBodiesProfileHandler(
       } else {
         particles_.push_back(particles[i]);
       }
+    } else {
+      IMP_THROW("SAXS::RigidBodiesProfileHandler: invalid particle provided "
+                "(only " << (ff_type == RESIDUES ? "Atom or Residue" : "Atom")
+                << " particles are considered): " << particles[i],
+                IMP::TypeException);
     }
   }
 

diff --git a/modules/saxs/test/test_saxs.py b/modules/saxs/test/test_saxs.py
@@ -266,6 +266,10 @@ def test_saxs_residue_particle_restraint(self):
         score = saxs_restraint.evaluate(False)
         self.assertAlmostEqual(score, 1.0307, delta=0.01)
 
+        # Atomic restraint should fail given residue information
+        self.assertRaises(TypeError, IMP.saxs.Restraint, saxs_particles,
+                          exp_profile, IMP.saxs.HEAVY_ATOMS)
+
     def test_background_adjust(self):
         """Test Profile.background_adjust"""
         exp_profile = IMP.saxs.Profile(self.get_input_file_name('lyzexp.dat'))