Changeset d74077 for src/molecule_template.hpp

Timestamp:

Jul 31, 2010, 3:23:10 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:

8f4df1

Parents:

5fbaeb

Message:

Member variable Vector and element of class atom are now private.

• renamed to AtomicPosition
• created interface class VectorInterface with alle functions from class Vector as virtual ones
• implemented in AtomInfo
• everywhere direct access to AtomicPosition has been replaced by get/setPosition() and others
• for element get/setType() have been present already, direct access has been replaced by calling of these.
• class TesselPoint now derives from AtomInfo and ParticleInfo
• tesselation.cpp split up
  • new files for the classes: BoundaryLineSet, BoundaryPointSet, BoundaryPolygonSet, BoundaryTriangleSet, CandidateForTesselation, PointCloud, TesselPoint
  • all defines are in BoundaryMaps.hpp

File:

• src/molecule_template.hpp (modified) (4 diffs)

src/molecule_template.hpp

@@ -19 +19 @@
 /********************************************** declarations *******************************/
 
-// ================== Acting on all Vectors ========================== //
-
-// zero arguments
-template <typename res> void molecule::ActOnAllVectors( res (Vector::*f)() ) const
-    {
-  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
-    (((*iter)->node)->*f)();
-  }
-};
-template <typename res> void molecule::ActOnAllVectors( res (Vector::*f)() const ) const
-    {
-  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
-    (((*iter)->node)->*f)();
-  }
-};
-// one argument
-template <typename res, typename T> void molecule::ActOnAllVectors( res (Vector::*f)(T), T t ) const
-{
-  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
-    (((*iter)->node)->*f)(t);
-  }
-};
-template <typename res, typename T> void molecule::ActOnAllVectors( res (Vector::*f)(T) const, T t ) const
-{
-  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
-    (((*iter)->node)->*f)(t);
-  }
-};
-template <typename res, typename T> void molecule::ActOnAllVectors( res (Vector::*f)(T&), T &t ) const
-{
-  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
-    (((*iter)->node)->*f)(t);
-  }
-};
-template <typename res, typename T> void molecule::ActOnAllVectors( res (Vector::*f)(T&) const, T &t ) const
-{
-  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
-    (((*iter)->node)->*f)(t);
-  }
-};
-// two arguments
-template <typename res, typename T, typename U> void molecule::ActOnAllVectors( res (Vector::*f)(T, U), T t, U u ) const
-{
-  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
-    (((*iter)->node)->*f)(t, u);
-  }
-};
-template <typename res, typename T, typename U> void molecule::ActOnAllVectors( res (Vector::*f)(T, U) const, T t, U u ) const
-{
-  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
-    (((*iter)->node)->*f)(t, u);
-  }
-};
-// three arguments
-template <typename res, typename T, typename U, typename V> void molecule::ActOnAllVectors( res (Vector::*f)(T, U, V), T t, U u, V v) const
-{
-  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
-    (((*iter)->node)->*f)(t, u, v);
-  }
-};
-template <typename res, typename T, typename U, typename V> void molecule::ActOnAllVectors( res (Vector::*f)(T, U, V) const, T t, U u, V v) const
-{
-  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
-    (((*iter)->node)->*f)(t, u, v);
-  }
-};
 
 // ========================= Summing over each Atoms =================================== //
@@ -370 +304 @@
   int inc = 1;
   for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
-    (*Setor) (&array[((*iter)->type->*index)], &inc);
+    (*Setor) (&array[((*iter)->getType()->*index)], &inc);
   }
 };
@@ -376 +310 @@
 {
   for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
-    (*Setor) (&array[((*iter)->type->*index)], &value);
+    (*Setor) (&array[((*iter)->getType()->*index)], &value);
   }
 };
@@ -382 +316 @@
 {
   for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
-    (*Setor) (&array[((*iter)->type->*index)], value);
+    (*Setor) (&array[((*iter)->getType()->*index)], value);
   }
 };