Changeset c00d35 for src

Timestamp:

Feb 3, 2011, 9:51:18 AM (14 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:

0b15bb

Parents:

cb9de4

git-author:

Frederik Heber <heber@…> (12/29/10 16:30:04)

git-committer:

Frederik Heber <heber@…> (02/03/11 09:51:18)

Message:

RotateAroundSelfByAngle now acts on all selected molecules.

Location:

src/Actions/MoleculeAction

Files:

• RotateAroundSelfByAngleAction.cpp (modified) (3 diffs)
• RotateAroundSelfByAngleAction.def (modified) (1 diff)

src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.cpp

@@ -41 +41 @@
 /** =========== define the function ====================== */
 Action::state_ptr MoleculeRotateAroundSelfByAngleAction::performCall() {
-  molecule *mol = NULL;
-
   // obtain information
   getParametersfromValueStorage();
 
-  // check whether a single atom and molecule is selected
-  if (World::getInstance().getSelectedMolecules().size() != 1)
-    return Action::failure;
-  mol = World::getInstance().beginMoleculeSelection()->second;
-
-  // check whether Axis is valid
-  if (params.Axis.IsZero())
+  // check whether a molecule is selected
+  std::vector<molecule *> selectedMolecules = World::getInstance().getSelectedMolecules();
+  if (selectedMolecules.size() == 0)
     return Action::failure;
 
-  // convert from degrees to radian
-  params.angle *= M_PI/180.;
+  // go through all selected molecules
+  BOOST_FOREACH(molecule *mol, selectedMolecules) {
+    // check whether Axis is valid
+    if (params.Axis.IsZero())
+      return Action::failure;
 
-  // Creation Line that is the rotation axis
-  Vector *CenterOfGravity = mol->DetermineCenterOfGravity();
-  Line RotationAxis(*CenterOfGravity, params.Axis);
-  delete(CenterOfGravity);
-  DoLog(0) && (Log() << Verbose(0) << "Rotate around self by " << params.angle << " along " << RotationAxis << "." << endl);
+    // convert from degrees to radian
+    params.angle *= M_PI/180.;
 
-  for (molecule::iterator iter = mol->begin(); iter != mol->end(); ++iter) {
-    (*iter)->setPosition(RotationAxis.rotateVector((*iter)->getPosition(), params.angle));
+    // Creation Line that is the rotation axis
+    Vector *CenterOfGravity = mol->DetermineCenterOfGravity();
+    Line RotationAxis(*CenterOfGravity, params.Axis);
+    delete(CenterOfGravity);
+    DoLog(0) && (Log() << Verbose(0) << "Rotate " << mol->getName() << " around self by " << params.angle << " along " << RotationAxis << "." << endl);
+
+    for (molecule::iterator iter = mol->begin(); iter != mol->end(); ++iter) {
+      (*iter)->setPosition(RotationAxis.rotateVector((*iter)->getPosition(), params.angle));
+    }
+    DoLog(0) && (Log() << Verbose(0) << "done." << endl);
   }
-  DoLog(0) && (Log() << Verbose(0) << "done." << endl);
 
-  return Action::state_ptr(new MoleculeRotateAroundSelfByAngleState(mol, params));
+  return Action::state_ptr(new MoleculeRotateAroundSelfByAngleState(selectedMolecules, params));
 }
 
@@ -75 +76 @@
   MoleculeRotateAroundSelfByAngleState *state = assert_cast<MoleculeRotateAroundSelfByAngleState*>(_state.get());
 
-  Vector *CenterOfGravity = state->mol->DetermineCenterOfGravity();
-  Line RotationAxis(*CenterOfGravity, state->params.Axis);
-  delete(CenterOfGravity);
+  BOOST_FOREACH(molecule *mol, state->selectedMolecules) {
+    Vector *CenterOfGravity = mol->DetermineCenterOfGravity();
+    Line RotationAxis(*CenterOfGravity, state->params.Axis);
+    delete(CenterOfGravity);
 
-  for (molecule::iterator iter = state->mol->begin(); iter != state->mol->end(); ++iter) {
-    (*iter)->setPosition(RotationAxis.rotateVector((*iter)->getPosition(), -state->params.angle));
+    for (molecule::iterator iter = mol->begin(); iter != mol->end(); ++iter) {
+      (*iter)->setPosition(RotationAxis.rotateVector((*iter)->getPosition(), -state->params.angle));
+    }
   }
 
@@ -89 +92 @@
   MoleculeRotateAroundSelfByAngleState *state = assert_cast<MoleculeRotateAroundSelfByAngleState*>(_state.get());
 
-  Vector *CenterOfGravity = state->mol->DetermineCenterOfGravity();
-  Line RotationAxis(*CenterOfGravity, state->params.Axis);
-  delete(CenterOfGravity);
+  BOOST_FOREACH(molecule *mol, state->selectedMolecules) {
+    Vector *CenterOfGravity = mol->DetermineCenterOfGravity();
+    Line RotationAxis(*CenterOfGravity, state->params.Axis);
+    delete(CenterOfGravity);
 
-  for (molecule::iterator iter = state->mol->begin(); iter != state->mol->end(); ++iter) {
-    (*iter)->setPosition(RotationAxis.rotateVector((*iter)->getPosition(), state->params.angle));
+    for (molecule::iterator iter = mol->begin(); iter != mol->end(); ++iter) {
+      (*iter)->setPosition(RotationAxis.rotateVector((*iter)->getPosition(), state->params.angle));
+    }
   }
 

src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.def

@@ -19 +19 @@
 #define paramreferences (angle)(Axis)
 
-#define statetypes (molecule * const)
-#define statereferences (mol)
+#define statetypes (std::vector<molecule*>)
+#define statereferences (selectedMolecules)
 
 // some defines for all the names, you may use ACTION, STATE and PARAMS