Changeset 5b0581

Timestamp:

Jun 18, 2012, 10:53:29 AM (13 years ago)

Author:

Frederik Heber <heber@…>

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:

ca331c

Parents:

27cfde

git-author:

Frederik Heber <heber@…> (06/14/12 12:44:55)

git-committer:

Frederik Heber <heber@…> (06/18/12 10:53:29)

Message:

FIX: TremoloParser did not make usedFields unique when neighbors=4 and neighbors=2 was given.

• now we have two specific comparators that sort and make unique in the right way.
• added regression test Parser/Tremolo save-unique_usedfields on this.

Files:

• src/Parser/TremoloParser.cpp (modified) (2 diffs)
• tests/regression/Makefile.am (modified) (1 diff)
• tests/regression/Parser/Tremolo/post/output.data (added)
• tests/regression/Parser/Tremolo/pre/water-neighbors.data (added)
• tests/regression/Parser/Tremolo/testsuite-parser-tremolo-save-unique_usedfields.at (added)
• tests/regression/Parser/testsuite-parser.at (modified) (1 diff)

src/Parser/TremoloParser.cpp

@@ -187 +187 @@
 }
 
+struct usedFieldsWeakComparator
+{
+  /** Special comparator regards "neighbors=4" and "neighbors=2" as equal
+   *
+   * \note This one is used for making usedFields unique, i.e. throwing out the "smaller"
+   * neighbors.
+   */
+  bool operator()(const std::string &a, const std::string &b) const
+  {
+    // only compare up to first equality sign
+    return (a.substr(0, a.find_first_of('=')) == b.substr(0, b.find_first_of('=')));
+  }
+};
+
+struct usedFieldsSpecialOrderer
+{
+  /** Special string comparator that regards "neighbors=4" < "neighbors=2" as true and
+   * the other way round as false.
+   *
+   * Here, we implement the operator "\a < \b" in a special way to allow the
+   * above.
+   *
+   * \note This one is used for sorting usedFields in preparation for making it unique.
+   */
+  bool operator()(const std::string &a, const std::string &b) const
+  {
+    // only compare up to first equality sign
+    size_t a_equality = a.find_first_of('=');
+    size_t b_equality = b.find_first_of('=');
+    // if key before equality is not equal, return whether it is smaller or not
+    if (a.substr(0, a_equality) != b.substr(0, b_equality)) {
+      return a.substr(0, a_equality) < b.substr(0, b_equality);
+    } else { // now we know that the key before equality is the same in either string
+      // if one of them has no equality, the one with equality must go before
+      if ((a_equality != std::string::npos) && (b_equality == std::string::npos))
+        return true;
+      if ((a_equality == std::string::npos) && (b_equality != std::string::npos))
+        return false;
+      // if both don't have equality (and the token before is equal), it is not "<" but "=="
+      if ((a_equality == std::string::npos) && (b_equality == std::string::npos))
+        return false;
+      // if now both have equality sign, the larger value after it, must come first
+      return a.substr(a_equality, std::string::npos) > b.substr(b_equality, std::string::npos);
+    }
+  }
+};
+
 /** Helper function to make \given fields unique while preserving the order of first appearance.
  *
@@ -200 +247 @@
   // std::unique only removes if predecessor is equal, not over whole range, hence do it manually
   usedFields_t temp_fields(fields);
-  std::sort(temp_fields.begin(), temp_fields.end());
+  usedFieldsSpecialOrderer SpecialOrderer;
+  usedFieldsWeakComparator WeakComparator;
+  std::sort(temp_fields.begin(), temp_fields.end(), SpecialOrderer);
   usedFields_t::iterator it =
-      std::unique(temp_fields.begin(), temp_fields.end()); // skips all duplicates in the vector
+      std::unique(temp_fields.begin(), temp_fields.end(), WeakComparator);
   temp_fields.erase(it, temp_fields.end());
   usedFields_t usedfields(fields);

tests/regression/Makefile.am

@@ -135 +135 @@
         $(srcdir)/Parser/Tremolo/testsuite-parser-tremolo-load-multiply.at \
         $(srcdir)/Parser/Tremolo/testsuite-parser-tremolo-save.at \
+        $(srcdir)/Parser/Tremolo/testsuite-parser-tremolo-save-unique_usedfields.at \
         $(srcdir)/Parser/Tremolo-Exttypes/testsuite-parser-tremolo-save-selected-atoms-as-exttypes.at \
         $(srcdir)/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at \

tests/regression/Parser/testsuite-parser.at

@@ -50 +50 @@
 m4_include([Parser/Tremolo/testsuite-parser-tremolo-load-multiply.at])
 m4_include([Parser/Tremolo/testsuite-parser-tremolo-save.at])
+m4_include([Parser/Tremolo/testsuite-parser-tremolo-save-unique_usedfields.at])
 
 # parsing tremolo with .potentials