import IMP import IMP.test fk= IMP.FloatKey("hi") def score(p, da): v= p.get_value(fk) if da is not None: p.add_to_derivative(fk, v, da) return v class DummyRestraint(IMP.Restraint): """Dummy do-nothing restraint""" def __init__(self, p): IMP.Restraint.__init__(self) self.p=p def unprotected_evaluate(self, accum): return score(self.p, accum) def do_show(self, fh): fh.write("DummyRestraint") def get_version_info(self): return IMP.VersionInfo("Me", "0.5") def get_input_particles(self): return IMP.ParticlesTemp([self.p]) def get_input_containers(self): return IMP.ContainersTemp() class DummyIncrementalRestraint(IMP.Restraint): """Dummy do-nothing incremental restraint""" def __init__(self, p): IMP.Restraint.__init__(self) self.p=p def unprotected_evaluate(self, accum): self.oldvalue= score(self.p, accum) print "non-incremental "+ str(self.oldvalue) return self.oldvalue def get_is_incremental(self): return True def unprotected_incremental_evaluate(self, accum): print "Particle " +self.p.get_name() + " is " +str(self.p.get_is_changed()) print "Current " + str(self.p.get_value(fk)) + " old "\ + str(self.p.get_prechange_particle().get_value(fk)) if self.p.get_is_changed(): if accum is not None: da= IMP.DerivativeAccumulator(accum, -1) else: da=None ov= score(self.p.get_prechange_particle(), da) print "ov="+str(ov) v= score(self.p, accum) print "v="+str(v) print "old="+str(self.oldvalue) return self.oldvalue-ov+v else: return self.oldvalue def do_show(self, fh): fh.write("DummyRestraint") def get_version_info(self): return IMP.VersionInfo("Me", "0.5") def get_input_particles(self): return IMP.ParticlesTemp([self.p]) def get_input_containers(self): return IMP.ContainersTemp() class ModelTests(IMP.test.TestCase): def _setup_model(self): m = IMP.Model() IMP.set_log_level(IMP.TERSE) ps= IMP.Particles() n=1 for i in range(0,n): p= IMP.Particle(m) ps.append(p) p.add_attribute(fk, i, True) r= DummyRestraint(p) m.add_restraint(r) return (m, ps) def _check_evaluate(self, m, ps, deriv): v= m.evaluate(deriv) cv=0 for p in ps: cv= cv+2*p.get_value(fk) self.assertEqual(v, cv) print "score is " +str(v) if deriv: for p in ps: self.assertEqual(p.get_derivative(fk),2*p.get_value(fk)) def test_state_show(self): """Test incremental evaluation without derivatives""" (m, ps)= self._setup_model() v= m.evaluate(False) print v m.set_is_incremental(True) v1= m.evaluate(False) self.assertEqual(v, v1) def test_mark_dirty(self): """Test that particles become dirty""" (m, ps)= self._setup_model() m.set_is_incremental(True) self.assertTrue(ps[0].get_is_changed()) m.evaluate(False) ps[0].set_value(fk, 2) self.assertEqual(ps[0].get_prechange_particle().get_value(fk), 0) def test_evaluate(self): """Test incremental evaluation without derivatives""" (m, ps)= self._setup_model() m.set_is_incremental(True) ps[0].set_value(fk, 2) for p in ps: r= DummyIncrementalRestraint(p) m.add_restraint(r) self._check_evaluate(m, ps, False) ps[0].set_value(fk, 6) self._check_evaluate(m, ps, False) def test_deriv_evaluate(self): """Test incremental evaluation with derivatives""" (m, ps)= self._setup_model() m.set_is_incremental(True) ps[0].set_value(fk, 2) for p in ps: r= DummyIncrementalRestraint(p) m.add_restraint(r) self._check_evaluate(m, ps, True) ps[0].set_value(fk, 6) self._check_evaluate(m, ps, True) if __name__ == '__main__': IMP.test.main()