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Demonstrate RMF and serialization support
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| Original file line number | Diff line number | Diff line change |
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| @@ -0,0 +1,36 @@ | ||
| #ifndef IMPFOO_MY_RESTRAINT2_H | ||
| #define IMPFOO_MY_RESTRAINT2_H | ||
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| #include <IMP/foo/foo_config.h> | ||
| #include <IMP/Restraint.h> | ||
| #include <cereal/access.hpp> | ||
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| IMPFOO_BEGIN_NAMESPACE | ||
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| class IMPFOOEXPORT MyRestraint2 : public Restraint { | ||
| ParticleIndex p_; | ||
| double k_; | ||
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| public: | ||
| MyRestraint2(Model *m, ParticleIndex p, double k); | ||
| void do_add_score_and_derivatives(ScoreAccumulator sa) const override; | ||
| ModelObjectsTemp do_get_inputs() const override; | ||
| IMP_OBJECT_METHODS(MyRestraint2); | ||
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| // RMF output support | ||
| RestraintInfo *get_static_info() const override; | ||
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| // Serialization support | ||
| MyRestraint2() {} | ||
| private: | ||
| friend class cereal::access; | ||
| template<class Archive> void serialize(Archive &ar) { | ||
| ar(cereal::base_class<Restraint>(this), p_, k_); | ||
| } | ||
| IMP_OBJECT_SERIALIZE_DECL(MyRestraint2); | ||
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| }; | ||
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| IMPFOO_END_NAMESPACE | ||
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| #endif /* IMPFOO_MY_RESTRAINT2_H */ |
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| Original file line number | Diff line number | Diff line change |
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| @@ -0,0 +1,34 @@ | ||
| #include <IMP/foo/MyRestraint2.h> | ||
| #include <IMP/core/XYZ.h> | ||
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| IMPFOO_BEGIN_NAMESPACE | ||
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| MyRestraint2::MyRestraint2(Model *m, ParticleIndex p, double k) | ||
| : Restraint(m, "MyRestraint%1%"), p_(p), k_(k) {} | ||
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| void MyRestraint2::do_add_score_and_derivatives(ScoreAccumulator sa) const { | ||
| core::XYZ d(get_model(), p_); | ||
| double score = .5 * k_ * square(d.get_z()); | ||
| if (sa.get_derivative_accumulator()) { | ||
| double deriv = k_ * d.get_z(); | ||
| d.add_to_derivative(2, deriv, *sa.get_derivative_accumulator()); | ||
| } | ||
| sa.add_score(score); | ||
| } | ||
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| ModelObjectsTemp MyRestraint2::do_get_inputs() const { | ||
| return ModelObjectsTemp(1, get_model()->get_particle(p_)); | ||
| } | ||
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| // RMF output support | ||
| RestraintInfo *MyRestraint2::get_static_info() const { | ||
| IMP_NEW(RestraintInfo, ri, ()); | ||
| ri->add_string("type", "IMP.foo.MyRestraint2"); | ||
| ri->add_float("force constant", k_); | ||
| return ri.release(); | ||
| } | ||
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| // Serialization support | ||
| IMP_OBJECT_SERIALIZE_IMPL(IMP::foo::MyRestraint2); | ||
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| IMPFOO_END_NAMESPACE |
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| Original file line number | Diff line number | Diff line change |
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| @@ -0,0 +1,64 @@ | ||
| from __future__ import print_function, division | ||
| import IMP | ||
| import IMP.test | ||
| import IMP.algebra | ||
| import IMP.core | ||
| import IMP.foo | ||
| import pickle | ||
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| class Tests(IMP.test.TestCase): | ||
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| def test_my_restraint(self): | ||
| """Test scoring of MyRestraint2""" | ||
| m = IMP.Model() | ||
| p = m.add_particle("p") | ||
| d = IMP.core.XYZ.setup_particle(m, p, IMP.algebra.Vector3D(1,2,3)) | ||
| r = IMP.foo.MyRestraint2(m, p, 10.) | ||
| self.assertAlmostEqual(r.evaluate(True), 45.0, delta=1e-4) | ||
| self.assertLess(IMP.algebra.get_distance(d.get_derivatives(), | ||
| IMP.algebra.Vector3D(0,0,30)), | ||
| 1e-4) | ||
| self.assertEqual(len(r.get_inputs()), 1) | ||
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| def test_static_info(self): | ||
| """Test static info of MyRestraint2""" | ||
| m = IMP.Model() | ||
| p = m.add_particle("p") | ||
| d = IMP.core.XYZ.setup_particle(m, p, IMP.algebra.Vector3D(1,2,3)) | ||
| r = IMP.foo.MyRestraint2(m, p, 10.) | ||
| info = r.get_static_info() | ||
| self.assertEqual(info.get_number_of_string(), 1) | ||
| self.assertEqual(info.get_string_key(0), "type") | ||
| self.assertEqual(info.get_string_value(0), "IMP.foo.MyRestraint2") | ||
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| self.assertEqual(info.get_number_of_float(), 1) | ||
| self.assertEqual(info.get_float_key(0), "force constant") | ||
| self.assertAlmostEqual(info.get_float_value(0), 10.0, delta=0.001) | ||
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| def test_serialize(self): | ||
| """Test (un-)serialize of MyRestraint2""" | ||
| m = IMP.Model() | ||
| p = m.add_particle("p") | ||
| d = IMP.core.XYZ.setup_particle(m, p, IMP.algebra.Vector3D(1,2,3)) | ||
| r = IMP.foo.MyRestraint2(m, p, 10.) | ||
| self.assertAlmostEqual(r.evaluate(False), 45.0, delta=1e-3) | ||
| dump = pickle.dumps(r) | ||
| newr = pickle.loads(dump) | ||
| self.assertAlmostEqual(newr.evaluate(False), 45.0, delta=1e-3) | ||
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| def test_serialize_polymorphic(self): | ||
| """Test (un-)serialize of MyRestraint2 via polymorphic pointer""" | ||
| m = IMP.Model() | ||
| p = m.add_particle("p") | ||
| d = IMP.core.XYZ.setup_particle(m, p, IMP.algebra.Vector3D(1,2,3)) | ||
| r = IMP.foo.MyRestraint2(m, p, 10.) | ||
| sf = IMP.core.RestraintsScoringFunction([r]) | ||
| self.assertAlmostEqual(sf.evaluate(False), 45.0, delta=1e-3) | ||
| dump = pickle.dumps(sf) | ||
| newsf = pickle.loads(dump) | ||
| self.assertAlmostEqual(newsf.evaluate(False), 45.0, delta=1e-3) | ||
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| if __name__ == '__main__': | ||
| IMP.test.main() |