Changeset 97f9b9 for src

Timestamp:

Jun 13, 2012, 5:39:04 PM (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, Candidate_v1.7.0, 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:

a483e4

Parents:

8ea3e7

git-author:

Frederik Heber <heber@…> (05/10/12 10:31:17)

git-committer:

Frederik Heber <heber@…> (06/13/12 17:39:04)

Message:

SetBoundaryConditionsAction requires vector<string> instead of string for parameter newconditions.

• we also added new setters to Box and Box_BoundaryConditions to enable it.
• TESTFIX: Boundary conditions now have to be supplied as e.g. Wrap Wrap Wrap and not "Wrap,Wrap,Wrap" on the command line.
• stream operator for Box_BoundaryConditions now also splits by "," and by " ", enhanced unit test function inputTest() on this.

Location:

src

Files:

• Actions/WorldAction/SetBoundaryConditionsAction.def (modified) (1 diff)
• Box.cpp (modified) (1 diff)
• Box.hpp (modified) (1 diff)
• Box_BoundaryConditions.cpp (modified) (4 diffs)
• Box_BoundaryConditions.hpp (modified) (1 diff)
• unittests/Box_BoundaryConditionsUnitTest.cpp (modified) (2 diffs)

src/Actions/WorldAction/SetBoundaryConditionsAction.def

@@ -13 +13 @@
 // ValueStorage by the token "Z" -> first column: int, Z, "Z"
 // "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
-#define paramtypes (std::string)
+#define paramtypes (std::vector< std::string >)
 #define paramtokens ("set-boundary-conditions")
 #define paramdescriptions ("new boundary conditions as list of three strings, e.g. 'wrap wrap ignore'")

src/Box.cpp

@@ -365 +365 @@
 }
 
+void Box::setConditions(const std::vector< std::string >& _conditions)
+{
+  OBSERVE;
+  NOTIFY(BoundaryConditionsChanged);
+  conditions.set(_conditions);
+}
+
 const std::vector<std::pair<Plane,Plane> >  Box::getBoundingPlanes() const
 {

src/Box.hpp

@@ -134 +134 @@
   void setConditions(const BoundaryConditions::Conditions_t & _conditions);
   void setConditions(const std::string & _conditions);
+  void setConditions(const std::vector< std::string >& _conditions);
 
   const std::vector<std::pair<Plane,Plane> > getBoundingPlanes() const;

src/Box_BoundaryConditions.cpp

@@ -107 +107 @@
 }
 
+void BoundaryConditions::BCContainer::set(const std::vector< std::string > &_conditions)
+{
+  BoundaryConditions::Conditions_t newconditions;
+  for (std::vector< std::string >::const_iterator iter = _conditions.begin();
+      iter != _conditions.end(); ++iter)
+    newconditions.push_back(getEnum(*iter));
+  set(newconditions);
+}
+
 void BoundaryConditions::BCContainer::set(size_t index, const BoundaryConditions::BoundaryCondition_t _condition)
 {
@@ -118 +127 @@
 }
 
+void BoundaryConditions::BCContainer::set(size_t index, const std::string &_condition)
+{
+  set(index, getEnum(_condition));
+}
+
 /** Converter from enum to string.
  *
@@ -156 +170 @@
   for (BoundaryConditions::BCContainer::const_iterator iter = t.begin(); iter != t.end(); ++iter) {
     if (iter != t.begin())
-      out << ", ";
+      out << " ";
     out << t.getName(*iter);
   }
@@ -179 +193 @@
   typedef boost::tokenizer< boost::char_separator<char> > tokens;
   BoundaryConditions::Conditions_t conditions;
-  boost::char_separator<char> commasep(",");
+  boost::char_separator<char> commasep(", ");
   // it is imperative to copy the content of the stringbuffer, otherwise we'll
   // get strange bug where 'Wrap' != 'Wrap' and so on.

src/Box_BoundaryConditions.hpp

@@ -55 +55 @@
     const BoundaryCondition_t get(size_t index) const;
     void set(const Conditions_t &_conditions);
+    void set(const std::vector< std::string > &_conditions);
     void set(size_t index, const BoundaryCondition_t _condition);
+    void set(size_t index, const std::string &_conditions);
 
     // converter

src/unittests/Box_BoundaryConditionsUnitTest.cpp

@@ -102 +102 @@
   std::stringstream outstream;
   outstream << *bc;
-  CPPUNIT_ASSERT( outstream.str() == std::string("Wrap, Wrap, Wrap"));
+  CPPUNIT_ASSERT( outstream.str() == std::string("Wrap Wrap Wrap"));
 }
 
@@ -132 +132 @@
 {
   // set by string
-  std::stringstream inputstream(" Bounce, Wrap, Ignore");
-  CPPUNIT_ASSERT_NO_THROW( inputstream >> *bc );
+  std::stringstream inputstream(" Bounce,Wrap,Ignore");
+  std::stringstream otherinputstream(" Bounce Wrap Ignore");
+  std::stringstream anotherinputstream(" Bounce, Wrap, Ignore");
 
   // check
+  CPPUNIT_ASSERT_NO_THROW( inputstream >> *bc );
+  CPPUNIT_ASSERT_EQUAL( BoundaryConditions::Bounce, bc->get(0) );
+  CPPUNIT_ASSERT_EQUAL( BoundaryConditions::Wrap, bc->get(1) );
+  CPPUNIT_ASSERT_EQUAL( BoundaryConditions::Ignore, bc->get(2) );
+
+  // check
+  CPPUNIT_ASSERT_NO_THROW( otherinputstream >> *bc );
+  CPPUNIT_ASSERT_EQUAL( BoundaryConditions::Bounce, bc->get(0) );
+  CPPUNIT_ASSERT_EQUAL( BoundaryConditions::Wrap, bc->get(1) );
+  CPPUNIT_ASSERT_EQUAL( BoundaryConditions::Ignore, bc->get(2) );
+
+  // check
+  CPPUNIT_ASSERT_NO_THROW( anotherinputstream >> *bc );
   CPPUNIT_ASSERT_EQUAL( BoundaryConditions::Bounce, bc->get(0) );
   CPPUNIT_ASSERT_EQUAL( BoundaryConditions::Wrap, bc->get(1) );