Changeset f946b2 for src/Atom

Timestamp:

Nov 4, 2016, 9:37:48 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:

95304c

Parents:

2d1280

git-author:

Frederik Heber <heber@…> (10/20/16 23:43:30)

git-committer:

Frederik Heber <heber@…> (11/04/16 09:37:48)

Message:

FIX: AtomInfo::CopyStepOnStep() did require present of velocity and forces with position.

• however, if we parse steps from a file, then forces and velocity are not necessarily contained. If we need equally sized trajectories, then we need to enforce this in the Atom class.

File:

• src/Atom/atom_atominfo.cpp (modified) (1 diff)

src/Atom/atom_atominfo.cpp

@@ -522 +522 @@
       "AtomInfo::CopyStepOnStep() - step "
       +toString(src)+" to copy from not present in AtomicPosition.");
+  assignTrajectoryElement(AtomicPosition, dest, positer->second);
   VectorTrajectory_t::iterator veliter = AtomicVelocity.find(src);
-  ASSERT( veliter != AtomicVelocity.end(),
-      "AtomInfo::CopyStepOnStep() - step "
-      +toString(src)+" to copy from not present in AtomicVelocity.");
+  if (veliter != AtomicVelocity.end())
+    assignTrajectoryElement(AtomicVelocity, dest, veliter->second);
   VectorTrajectory_t::iterator forceiter = AtomicForce.find(src);
-  ASSERT( forceiter != AtomicForce.end(),
-      "AtomInfo::CopyStepOnStep() - step "
-      +toString(src)+" to copy from not present in AtomicForce.");
-  assignTrajectoryElement(AtomicPosition, dest, positer->second);
-  assignTrajectoryElement(AtomicVelocity, dest, veliter->second);
-  assignTrajectoryElement(AtomicForce, dest, forceiter->second);
+  if (forceiter != AtomicForce.end())
+    assignTrajectoryElement(AtomicForce, dest, forceiter->second);
 };