Changeset 2440ce for src/Actions/FillAction/SuspendInMoleculeAction.def

Timestamp:

Jan 14, 2015, 9:03:24 PM (10 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:

cad383

Parents:

601ef8

git-author:

Frederik Heber <heber@…> (01/14/15 20:31:24)

git-committer:

Frederik Heber <heber@…> (01/14/15 21:03:24)

Message:

FIX: Changed SuspendInMoleculeAction to catch segfault when rho=1 was given.

• however, the action is still not tested to work.
• TESTFIX: suspend-in-water gets parameter density via "density" not via "suspend-in-water", set desired density to faulting 1 for the moment.
• TESTFIX: added water molecule to test.conf, to have at least two molecules.

File:

• src/Actions/FillAction/SuspendInMoleculeAction.def (modified) (2 diffs)

src/Actions/FillAction/SuspendInMoleculeAction.def ¶

@@ -17 +17 @@
 #include "Parameters/Validators/RangeValidator.hpp"
 #include "Parameters/Validators/STLVectorValidator.hpp"
+#include "Parameters/Validators/Ops_Validator.hpp"
 #include "Parameters/Validators/Specific/BoxLengthValidator.hpp"
 #include "Parameters/Validators/Specific/VectorZeroOneComponentsValidator.hpp"
@@ -25 +26 @@
 #define paramtypes (double)(double)(double)(double)(bool)
 #define paramtokens ("density")("min-distance")("random-atom-displacement")("random-molecule-displacement")("DoRotate")
-#define paramdescriptions ("desired density for the total domain")("minimum distance of water molecules to present atoms")("magnitude of random atom displacement")("magnitude of random molecule displacement")("whether to rotate or not")
+#define paramdescriptions ("desired density for the total domain, unequal 1.")("minimum distance of water molecules to present atoms")("magnitude of random atom displacement")("magnitude of random molecule displacement")("whether to rotate or not")
 #define paramdefaults (PARAM_DEFAULT(1.))(PARAM_DEFAULT(1.))(PARAM_DEFAULT(0.))(PARAM_DEFAULT(0.))(PARAM_DEFAULT(false))
 #define paramreferences (density)(mindistance)(RandAtomDisplacement)(RandMoleculeDisplacement)(DoRotate)
 #define paramvalids \
-(RangeValidator< double >(0., std::numeric_limits<double>::max())) \
+(RangeValidator< double >(0., 1. - std::numeric_limits<double>::epsilon()) || RangeValidator< double >(1. + std::numeric_limits<double>::epsilon(), std::numeric_limits<double>::max())) \
 (BoxLengthValidator()) \
 (BoxLengthValidator()) \