Changeset 8bc733 for src

Timestamp:

Jul 25, 2010, 6:11:53 PM (15 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:

39b639

Parents:

3037be

Message:

BoxQuery contains Box not double[6].

• BUGFIX: VectorCommandLineQuery - isInside..() should have been !isInside...()
• BoxCommandLineQuery::handle(),BoxTextQuery::handle() - use box class
• BoxQuery has class Box as member variable

Location:

src/UIElements

Files:

• CommandLineUI/CommandLineDialog.cpp (modified) (3 diffs)
• Dialog.cpp (modified) (1 diff)
• Dialog.hpp (modified) (2 diffs)
• TextUI/TextDialog.cpp (modified) (1 diff)

src/UIElements/CommandLineUI/CommandLineDialog.cpp

@@ -24 +24 @@
 #include "defs.hpp"
 #include "log.hpp"
+#include "Matrix.hpp"
 #include "periodentafel.hpp"
 #include "verbose.hpp"
@@ -333 +334 @@
     tmp[1] = temp.y;
     tmp[2] = temp.z;
-    if ((check) && (World::getInstance().getDomain().isInside(tmp))) {
-      tmp.Zero();
+    if ((check) && (!World::getInstance().getDomain().isInside(tmp))) {
       DoeLog(1) && (eLog() << Verbose(1) << "Vector " << tmp << " would be outside of box domain." << endl);
+      return false;
     }
     return true;
@@ -382 +383 @@
   if (CommandLineParser::getInstance().vm.count(getTitle())) {
     temp = CommandLineParser::getInstance().vm[getTitle()].as< BoxValue >();
-    tmp[0] = temp.xx;
-    tmp[1] = temp.xy;
-    tmp[2] = temp.xz;
-    tmp[3] = temp.yy;
-    tmp[4] = temp.yz;
-    tmp[5] = temp.zz;
+    Matrix M;
+    M.set(0,0, temp.xx);
+    M.set(0,1, temp.xy);
+    M.set(0,2, temp.xz);
+    M.set(1,0, temp.xy);
+    M.set(1,1, temp.yy);
+    M.set(1,2, temp.yz);
+    M.set(2,0, temp.xz);
+    M.set(2,1, temp.yz);
+    M.set(2,2, temp.zz);
+    tmp.setM(M);
     return true;
   } else {

src/UIElements/Dialog.cpp

@@ -265 +265 @@
 Dialog::BoxQuery::BoxQuery(std::string title, std::string _description) :
   Query(title, _description)
-{
-    tmp = new double[6];
-}
+{}
 
 Dialog::BoxQuery::~BoxQuery()
-{
-  delete[] tmp;
-}
+{}
 
 void Dialog::BoxQuery::setResult() {

src/UIElements/Dialog.hpp

@@ -13 +13 @@
 #include<vector>
 
+#include "Box.hpp"
 #include "vector.hpp"
 
@@ -242 +243 @@
       virtual void setResult();
     protected:
-      double* tmp;
+      Box tmp;
   };
 

src/UIElements/TextUI/TextDialog.cpp

@@ -534 +534 @@
   Log() << Verbose(0) << getTitle();
 
+  double temp[6];
   std::string coords[6] = {"xx","xy","xz", "yy", "yz", "zz"};
   for (int i=0;i<6;i++) {
     Log() << Verbose(0) << coords[i] << ": ";
-    cin >> tmp[i];
-  }
+    cin >> temp[i];
+  }
+  Matrix M;
+  M.set(0,0, temp[0]);
+  M.set(0,1, temp[1]);
+  M.set(0,2, temp[2]);
+  M.set(1,0, temp[1]);
+  M.set(1,1, temp[3]);
+  M.set(1,2, temp[4]);
+  M.set(2,0, temp[2]);
+  M.set(2,1, temp[4]);
+  M.set(2,2, temp[5]);
+  tmp.setM(M);
   return true;
 }