Changeset 192397 for src

Timestamp:

Sep 19, 2013, 8:24:28 PM (11 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:

00eda9

Parents:

87ec81

git-author:

Frederik Heber <heber@…> (08/30/13 23:20:49)

git-committer:

Frederik Heber <heber@…> (09/19/13 20:24:28)

Message:

Added new ShapeType molecule-surface.

• uses getBoundingShape() of the first currently selected molecule.

Location:

src/Shapes

Files:

• ShapeFactory.cpp (modified) (6 diffs)
• ShapeType.hpp (modified) (1 diff)

src/Shapes/ShapeFactory.cpp

@@ -37 +37 @@
 #include "ShapeFactory.hpp"
 
+#include "CodePatterns/Log.hpp"
+
 #include "BaseShapes.hpp"
 #include "ShapeOps.hpp"
@@ -43 +45 @@
 #include "LinearAlgebra/Vector.hpp"
 #include "LinearAlgebra/RealSpaceMatrix.hpp"
+#include "molecule.hpp"
+#include "World.hpp"
 
 ShapeFactory::ShapeFactory()
@@ -54 +58 @@
   shapeNameMap[CombinedType] = "combined";
   shapeNameMap[CylinderType] = "cylinder";
+  shapeNameMap[MoleculeSurfaceType] = "molecule-surface";
 
   // Create inverse map.
@@ -61 +66 @@
   // Create baseShapeName list.
   for (ShapeNameMap::iterator iter = shapeNameMap.begin(); iter != shapeNameMap.end(); ++ iter)
-    if (iter->second != "combined")
+    if ((iter->second != "combined") || (iter->second != "molecule-surface"))
       baseShapeNames.push_back(iter->second);
 }
@@ -121 +126 @@
       s = Cylinder();
       break;
+    case MoleculeSurfaceType:
+    {
+      const std::vector<molecule *> molecules = World::getInstance().getSelectedMolecules();
+      if (molecules.empty()) {
+        ELOG(2, "No molecule is selected, cannot factorize its bounding shape.");
+        s = Nowhere();
+      } else {
+        const molecule * const mol = (*molecules.begin());
+        LOG(2, "DEBUG: Factoring shape from bounding box of molecule " << mol->getName() << ".");
+        s = mol->getBoundingShape(stretch[0]);
+      }
+      break;
+    }
     default:
       ASSERT(false,
@@ -126 +144 @@
   }
 
-  // Transform (if necessary).
-  if (stretch != Vector(1., 1., 1.))
-    s = ::stretch(s, stretch);
-  if ((angleX != 0) || (angleY != 0) || (angleZ != 0)){
-    RealSpaceMatrix rotation;
-    rotation.setRotation(angleX, angleY, angleZ);
-    s = transform(s, rotation);
+  if (type != MoleculeSurfaceType) {
+    // Transform (if necessary).
+    if (stretch != Vector(1., 1., 1.))
+      s = ::stretch(s, stretch);
+    if ((angleX != 0) || (angleY != 0) || (angleZ != 0)){
+      RealSpaceMatrix rotation;
+      rotation.setRotation(angleX, angleY, angleZ);
+      s = transform(s, rotation);
+    }
+    if (!translation.IsZero())
+      s = translate(s, translation);
   }
-  if (!translation.IsZero())
-    s = translate(s, translation);
 
   return s;

src/Shapes/ShapeType.hpp

@@ -23 +23 @@
         CombinedType,
   CylinderType,
+  MoleculeSurfaceType,
         MAX_ShapeType
 };