Changeset c5e75f3 for src/FunctionApproximation

Timestamp:

Nov 4, 2016, 9:37:50 AM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, 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_ChronosMutex, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IntegrationTest, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

d5ca1a

Parents:

c7aac9

git-author:

Frederik Heber <heber@…> (10/03/16 10:35:00)

git-committer:

Frederik Heber <heber@…> (11/04/16 09:37:50)

Message:

ParticleType_t is now an unsigned int.

• this allows direct use of atomicNumber_t and also signed integers dont' make much sense for a particle type, i.e. an id.

Location:

src/FunctionApproximation

Files:

• Extractors.cpp (modified) (1 diff)
• Extractors.hpp (modified) (2 diffs)
• FunctionArgument.hpp (modified) (1 diff)

src/FunctionApproximation/Extractors.cpp

@@ -96 +96 @@
 Extractors::elementcounts_t 
 Extractors::_detail::getElementCounts(
-    const Fragment::charges_t elements
+    const Fragment::atomicnumbers_t elements
   )
 {
   elementcounts_t elementcounts;
-  for (Fragment::charges_t::const_iterator elementiter = elements.begin();
+  for (Fragment::atomicnumbers_t::const_iterator elementiter = elements.begin();
       elementiter != elements.end(); ++elementiter) {
     // insert new element

src/FunctionApproximation/Extractors.hpp

@@ -39 +39 @@
 
   typedef size_t count_t;
-  typedef Fragment::charge_t element_t;
+  typedef Fragment::atomicNumber_t element_t;
   typedef std::map< element_t, count_t> elementcounts_t;
   typedef std::map< element_t, chargeiters_t > elementtargets_t;
   typedef std::vector< chargeiters_t > targets_per_combination_t;
   //!> typedef for particle designation
-  typedef int ParticleType_t;
+  typedef unsigned int ParticleType_t;
   //!> typedef for a vector of particle designations
   typedef std::vector<ParticleType_t> ParticleTypes_t;
@@ -59 +59 @@
      */
     elementcounts_t getElementCounts(
-        const Fragment::charges_t elements
+        const Fragment::atomicnumbers_t elements
         );
 

src/FunctionApproximation/FunctionArgument.hpp

@@ -33 +33 @@
   typedef std::pair<size_t, size_t> indices_t;
   //!> typedef for the underlying type of the particle
-  typedef int ParticleType_t;
+  typedef unsigned int ParticleType_t;
   //!> typedef for the two particle types of the argument
   typedef std::pair<ParticleType_t, ParticleType_t> types_t;