Changeset d02e07 for src/Actions/MapOfActions.cpp

Timestamp:

Jul 22, 2010, 7:11:35 PM (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:

75dc28

Parents:

0c9cc3

Message:

Split PairCorrelation into Pair, Point and SurfaceCorrelation.

• also converted to new createDialog().

File:

• src/Actions/MapOfActions.cpp (modified) (5 diffs)

src/Actions/MapOfActions.cpp

@@ -10 +10 @@
 using namespace std;
 
+#include "Actions/MapOfActions.hpp"
+#include "Descriptors/AtomIdDescriptor.hpp"
+#include "Descriptors/MoleculeIdDescriptor.hpp"
 #include "Patterns/Singleton_impl.hpp"
-#include "Actions/MapOfActions.hpp"
 #include "Helpers/Assert.hpp"
 
@@ -21 +23 @@
 
 #include "atom.hpp"
+#include "Box.hpp"
 #include "CommandLineParser.hpp"
 #include "element.hpp"
 #include "log.hpp"
+#include "Matrix.hpp"
 #include "molecule.hpp"
+#include "periodentafel.hpp"
+#include "vector.hpp"
 #include "verbose.hpp"
 
@@ -30 +36 @@
 #include "Actions/AnalysisAction/MolecularVolumeAction.hpp"
 #include "Actions/AnalysisAction/PairCorrelationAction.hpp"
+#include "Actions/AnalysisAction/PointCorrelationAction.hpp"
 #include "Actions/AnalysisAction/PrincipalAxisSystemAction.hpp"
+#include "Actions/AnalysisAction/SurfaceCorrelationAction.hpp"
 #include "Actions/AtomAction/AddAction.hpp"
 #include "Actions/AtomAction/ChangeElementAction.hpp"
@@ -497 +505 @@
 }
 
+void MapOfActions::queryCurrentValue(const char * name, class atom * &_T)
+{
+  int atomID = -1;
+  if (typeid( atom ) == *TypeMap[name])
+    atomID = lexical_cast<int>(CurrentValue[name].c_str());
+  else
+    throw IllegalTypeException(__FILE__,__LINE__);
+  _T = World::getInstance().getAtom(AtomById(atomID));
+}
+
+void MapOfActions::queryCurrentValue(const char * name, class element * &_T)  {
+  int Z = -1;
+  if (typeid( element ) == *TypeMap[name])
+    Z = lexical_cast<int>(CurrentValue[name].c_str());
+  else
+    throw IllegalTypeException(__FILE__,__LINE__);
+  _T = World::getInstance().getPeriode()->FindElement(Z);
+}
+
+void MapOfActions::queryCurrentValue(const char * name, class molecule * &_T) {
+  int molID = -1;
+  if (typeid( molecule ) == *TypeMap[name])
+    molID = lexical_cast<int>(CurrentValue[name].c_str());
+  else
+    throw IllegalTypeException(__FILE__,__LINE__);
+  _T = World::getInstance().getMolecule(MoleculeById(molID));
+}
+
+void MapOfActions::queryCurrentValue(const char * name, class Box &_T) {
+  Matrix M;
+  double tmp;
+  if (typeid( BoxValue ) == *TypeMap[name]) {
+    std::istringstream stream(CurrentValue[name]);
+    stream >> tmp;
+    M.set(0,0,tmp);
+    stream >> tmp;
+    M.set(0,1,tmp);
+    M.set(1,0,tmp);
+    stream >> tmp;
+    M.set(0,2,tmp);
+    M.set(2,0,tmp);
+    stream >> tmp;
+    M.set(1,1,tmp);
+    stream >> tmp;
+    M.set(1,2,tmp);
+    M.set(2,1,tmp);
+    stream >> tmp;
+    M.set(2,2,tmp);
+  } else
+    throw IllegalTypeException(__FILE__,__LINE__);
+}
+
+void MapOfActions::queryCurrentValue(const char * name, class Vector &_T) {
+  if (typeid( VectorValue ) == *TypeMap[name]) {
+    std::istringstream stream(CurrentValue[name]);
+    stream >> _T[0];
+    stream >> _T[1];
+    stream >> _T[2];
+  } else
+    throw IllegalTypeException(__FILE__,__LINE__);
+}
+
+void MapOfActions::queryCurrentValue(const char * name, std::vector<element *>&_T)
+{
+  int Z = -1;
+  element *elemental = NULL;
+  if (typeid( std::vector<element *> ) == *TypeMap[name]) {
+    std::istringstream stream(CurrentValue[name]);
+    while (!stream.fail()) {
+      stream >> Z;
+      elemental = World::getInstance().getPeriode()->FindElement(Z);
+      if (elemental != NULL)
+        _T.push_back(elemental);
+    }
+  } else
+    throw IllegalTypeException(__FILE__,__LINE__);
+}
+
+
+void MapOfActions::setCurrentValue(const char * name, class atom * &_T)
+{
+  if (typeid( atom ) == *TypeMap[name]) {
+    std::ostringstream stream;
+    stream << _T->getId();
+    CurrentValue[name] = stream.str();
+  } else
+    throw IllegalTypeException(__FILE__,__LINE__);
+}
+
+void MapOfActions::setCurrentValue(const char * name, class element * &_T)
+{
+  if (typeid( element ) == *TypeMap[name]) {
+    std::ostringstream stream;
+    stream << _T->Z;
+    CurrentValue[name] = stream.str();
+  } else
+    throw IllegalTypeException(__FILE__,__LINE__);
+}
+
+void MapOfActions::setCurrentValue(const char * name, class molecule * &_T)
+{
+  if (typeid( molecule ) == *TypeMap[name]) {
+    std::ostringstream stream;
+    stream << _T->getId();
+    CurrentValue[name] = stream.str();
+  } else
+    throw IllegalTypeException(__FILE__,__LINE__);
+}
+
+void MapOfActions::setCurrentValue(const char * name, class Box &_T)
+{
+  const Matrix &M = _T.getM();
+  if (typeid( Box ) == *TypeMap[name]) {
+    std::ostringstream stream;
+    stream << M.at(0,0) << " ";
+    stream << M.at(0,1) << " ";
+    stream << M.at(0,2) << " ";
+    stream << M.at(1,1) << " ";
+    stream << M.at(1,2) << " ";
+    stream << M.at(2,2) << " ";
+    CurrentValue[name] = stream.str();
+  } else
+    throw IllegalTypeException(__FILE__,__LINE__);
+}
+
+void MapOfActions::setCurrentValue(const char * name, class Vector &_T)
+{
+  if (typeid( Vector ) == *TypeMap[name]){
+    std::ostringstream stream;
+    stream << _T[0] << " ";
+    stream << _T[1] << " ";
+    stream << _T[2] << " ";
+    CurrentValue[name] = stream.str();
+  } else
+    throw IllegalTypeException(__FILE__,__LINE__);
+}
+
+void MapOfActions::setCurrentValue(const char * name, std::vector<element *>&_T)
+{
+  if (typeid( std::vector<element *> ) == *TypeMap[name]) {
+    std::ostringstream stream;
+    for (std::vector<element *>::iterator iter = _T.begin(); iter != _T.end(); ++iter) {
+      stream << (*iter)->Z;
+    }
+    CurrentValue[name] = stream.str();
+  } else
+    throw IllegalTypeException(__FILE__,__LINE__);
+}
+
+
 
 void MapOfActions::populateActions()
@@ -502 +660 @@
   new AnalysisMolecularVolumeAction();
   new AnalysisPairCorrelationAction();
+  new AnalysisPointCorrelationAction();
   new AnalysisPrincipalAxisSystemAction();
+  new AnalysisSurfaceCorrelationAction();
 
   new AtomAddAction();