Changeset 2312fc6 for src/Fragmentation/Exporters/SaturatedBond.cpp

Timestamp:

Sep 10, 2016, 4:01:20 PM (8 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, SaturateAtoms_singleDegree, 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:

1745b7

Parents:

f723fa

git-author:

Frederik Heber <heber@…> (05/18/16 08:22:06)

git-committer:

Frederik Heber <heber@…> (09/10/16 16:01:20)

Message:

SaturateBond now uses default angle and Bond length with warning when no entry in db.

File:

• src/Fragmentation/Exporters/SaturatedBond.cpp (modified) (1 diff)

src/Fragmentation/Exporters/SaturatedBond.cpp

@@ -63 +63 @@
   const double HydrogenDistance =
       saturated_atom.getElement().getHBondDistance(saturated_bond.getDegree()-1);
-  ASSERT( HydrogenDistance > 0.,
-      "SaturatedBond::SaturatedBond() - negative bond distance for "
-      +saturated_atom.getElement().getName());
+  if( HydrogenDistance <= 0.) {
+      ELOG(1, "SaturatedBond::SaturatedBond() - negative bond distance for "
+          << saturated_atom.getElement().getName() << ", defaulting to 1.");
+      const_cast<double &>(HydrogenDistance) = 1.;
+  }
   const double HydrogenAngle =
       saturated_atom.getElement().getHBondAngle(saturated_bond.getDegree()-1);
-  ASSERT( HydrogenAngle >= 0.,
-      "SaturatedBond::SaturatedBond() - negative bond angle for "
-      +saturated_atom.getElement().getName());
+  if ( HydrogenAngle < 0.) {
+      ELOG(1, "SaturatedBond::SaturatedBond() - negative bond angle for "
+          << saturated_atom.getElement().getName() << ", defaulting to 180.");
+      const_cast<double &>(HydrogenAngle) = 180.;
+  }
   LOG(5, "DEBUG: Hydrogen distance is " << HydrogenDistance
       << ", angle is " << HydrogenAngle);