Changeset 0c42f2 for src/Fragmentation/Exporters/SphericalPointDistribution_getPoints.cpp

Timestamp:

Sep 12, 2016, 2:03:11 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, 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_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fixes, 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, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, 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, SaturateAtoms_findBestMatching, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

6cb1cd

Parents:

64cafb2

git-author:

Frederik Heber <heber@…> (05/10/16 20:04:47)

git-committer:

Frederik Heber <heber@…> (09/12/16 14:03:11)

Message:

Extended SaturateAction to be able to deal with bonded atoms.

• TESTFIX: Removed XFAIL from SaturateAction regression tests again.

File:

• src/Fragmentation/Exporters/SphericalPointDistribution_getPoints.cpp (modified) (14 diffs)

src/Fragmentation/Exporters/SphericalPointDistribution_getPoints.cpp

@@ -42 +42 @@
 
 template <>
-SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<0>()
+SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<0>() const
 {
   Polygon_t polygon;
@@ -51 +51 @@
 
 template <>
-SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<1>()
+SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<1>() const
 {
   Polygon_t polygon;
@@ -61 +61 @@
 
 template <>
-SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<2>()
+SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<2>() const
 {
   Polygon_t polygon;
@@ -72 +72 @@
 
 template <>
-SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<3>()
+SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<3>() const
 {
   Polygon_t polygon;
@@ -84 +84 @@
 
 template <>
-SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<4>()
+SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<4>() const
 {
   Polygon_t polygon;
@@ -97 +97 @@
 
 template <>
-SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<5>()
+SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<5>() const
 {
   Polygon_t polygon;
@@ -111 +111 @@
 
 template <>
-SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<6>()
+SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<6>() const
 {
   Polygon_t polygon;
@@ -126 +126 @@
 
 template <>
-SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<7>()
+SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<7>() const
 {
   Polygon_t polygon;
@@ -142 +142 @@
 
 template <>
-SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<8>()
+SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<8>() const
 {
   Polygon_t polygon;
@@ -159 +159 @@
 
 template <>
-SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<9>()
+SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<9>() const
 {
   Polygon_t polygon;
@@ -177 +177 @@
 
 template <>
-SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<10>()
+SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<10>() const
 {
   Polygon_t polygon;
@@ -197 +197 @@
 
 template <>
-SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<11>()
+SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<11>() const
 {
   Polygon_t polygon;
@@ -223 +223 @@
 
 template <>
-SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<12>()
+SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<12>() const
 {
   Polygon_t polygon;
@@ -245 +245 @@
 
 template <>
-SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<14>()
+SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<14>() const
 {
   Polygon_t polygon;