Changeset f721c6

Timestamp:

Feb 2, 2010, 4:22:22 PM (15 years ago)

Author:

Tillmann Crueger <crueger@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

9ad391

Parents:

ac9b56

Message:

Made more methods of the molecule observable

Location:

src

Files:

• Patterns/Observer.hpp (modified) (2 diffs)
• molecule.cpp (modified) (11 diffs)

src/Patterns/Observer.hpp

@@ -20 +20 @@
  * Observation blocks from there, these functions wont trigger notifications. Only the end
  * of the final observation block triggers the update of Observers.
+ *
+ * Returning from observed code should be done using the RETURN_OBSERVER() macro. This way the Observer mechanism
+ * is notified that the method is left.
  *
  * Each observerable can have sub-observables. When one of these sub-observables changes and
@@ -78 +81 @@
 #define START_OBSERVER Observable::start_observer_internal(this);do{do{}while(0)
 #define FINISH_OBSERVER }while(0);Observable::finish_observer_internal(this)
+#define RETURN_OBSERVER( retval ) do{Observable::finish_observer_internal(this); return (retval);}while(0)
 #endif /* OBSERVER_HPP_ */

src/molecule.cpp

@@ -103 +103 @@
 bool molecule::AddAtom(atom *pointer)
 {
+  bool retval = false;
+  START_OBSERVER;
   if (pointer != NULL) {
     pointer->sort = &pointer->nr;
@@ -119 +121 @@
       }
     }
-    return add(pointer, end);
-  } else
-    return false;
+    retval = add(pointer, end);
+  }
+  FINISH_OBSERVER;
+  return retval;
 };
 
@@ -131 +134 @@
 atom * molecule::AddCopyAtom(atom *pointer)
 {
+  atom *retval = NULL;
+  START_OBSERVER;
   if (pointer != NULL) {
     atom *walker = new atom(pointer);
@@ -140 +145 @@
       NoNonHydrogen++;
     AtomCount++;
-    return walker;
-  } else
-    return NULL;
+    retval=walker;
+  }
+  FINISH_OBSERVER;
+  return retval;
 };
 
@@ -181 +187 @@
 bool molecule::AddHydrogenReplacementAtom(bond *TopBond, atom *BottomOrigin, atom *TopOrigin, atom *TopReplacement, bool IsAngstroem)
 {
+  bool AllWentWell = true;    // flag gathering the boolean return value of molecule::AddAtom and other functions, as return value on exit
+  START_OBSERVER;
   double bondlength;  // bond length of the bond to be replaced/cut
   double bondangle;  // bond angle of the bond to be replaced/cut
   double BondRescale;   // rescale value for the hydrogen bond length
-  bool AllWentWell = true;    // flag gathering the boolean return value of molecule::AddAtom and other functions, as return value on exit
   bond *FirstBond = NULL, *SecondBond = NULL; // Other bonds in double bond case to determine "other" plane
   atom *FirstOtherAtom = NULL, *SecondOtherAtom = NULL, *ThirdOtherAtom = NULL; // pointer to hydrogen atoms to be added
@@ -228 +235 @@
   if (BondRescale == -1) {
     eLog() << Verbose(1) << "There is no typical hydrogen bond distance in replacing bond (" << TopOrigin->Name << "<->" << TopReplacement->Name << ") of degree " << TopBond->BondDegree << "!" << endl;
-    return false;
+    RETURN_OBSERVER(false);
     BondRescale = bondlength;
   } else {
@@ -308 +315 @@
       if (bondangle == -1) {
         eLog() << Verbose(1) << "There is no typical hydrogen bond angle in replacing bond (" << TopOrigin->Name << "<->" << TopReplacement->Name << ") of degree " << TopBond->BondDegree << "!" << endl;
-        return false;
+        RETURN_OBSERVER(false);
         bondangle = 0;
       }
@@ -435 +442 @@
   Free(&matrix);
 
+  FINISH_OBSERVER;
 //  Log() << Verbose(3) << "End of AddHydrogenReplacementAtom." << endl;
   return AllWentWell;
@@ -446 +454 @@
 bool molecule::AddXYZFile(string filename)
 {
+
   istringstream *input = NULL;
   int NumberOfAtoms = 0; // atom number in xyz read
@@ -459 +468 @@
     return false;
 
+  START_OBSERVER;
   getline(xyzfile,line,'\n'); // Read numer of atoms in file
   input = new istringstream(line);
@@ -499 +509 @@
   xyzfile.close();
   delete(input);
+  FINISH_OBSERVER;
   return true;
 };