Changeset 896f4a

Timestamp:

Mar 30, 2012, 9:18:26 AM (13 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:

7256a2

Parents:

48ab414

git-author:

Frederik Heber <heber@…> (03/29/12 08:21:47)

git-committer:

Frederik Heber <heber@…> (03/30/12 09:18:26)

Message:

FillRegularGridAction now uses RandomInserter to fill in the clusters.

• FillRegularGridAction has three new parameters taken over from FillVoidWithMoleculeAction.

Location:

src/Actions/FillAction

Files:

• FillRegularGridAction.cpp (modified) (2 diffs)
• FillRegularGridAction.def (modified) (1 diff)

src/Actions/FillAction/FillRegularGridAction.cpp

@@ -27 +27 @@
 #include "Filling/Filler.hpp"
 #include "Filling/Inserter/Inserter.hpp"
-#include "Filling/Inserter/SimpleInserter.hpp"
+#include "Filling/Inserter/RandomInserter.hpp"
 #include "Filling/Mesh/CubeMesh.hpp"
 #include "Filling/Predicates/IsInsideSurface_FillPredicate.hpp"
@@ -111 +111 @@
       Andpredicate = (Andpredicate) && !(*surface_predicate);
     Mesh *mesh = new CubeMesh(params.counts, params.offset, World::getInstance().getDomain().getM());
-    Inserter *inserter = new Inserter(Inserter::impl_ptr(new SimpleInserter()));
+    Inserter *inserter = new Inserter(
+        Inserter::impl_ptr(
+            new RandomInserter(
+                params.RandAtomDisplacement,
+                params.RandMoleculeDisplacement,
+                params.DoRotate)
+            )
+        );
 
     // fill

src/Actions/FillAction/FillRegularGridAction.def

@@ -12 +12 @@
 // ValueStorage by the token "Z" -> first column: int, Z, "Z"
 // "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
-#define paramtypes (Vector)(Vector)(double)(double)
-#define paramtokens ("mesh-size")("mesh-offset")("min-distance")("tesselation-radius")
-#define paramdescriptions ("number of points per axis")("offset to start of partition, must be in [0,1)")("Minimum distance to other atoms")("radius of rolling sphere in tesselating selected molecule's surfaces")
-#define paramdefaults (NODEFAULT)("0.,0.,0.")("1.")("0.")
-#define paramreferences (counts)(offset)(mindistance)(SphereRadius)
+#define paramtypes (Vector)(Vector)(double)(double)(double)(double)(bool)
+#define paramtokens ("mesh-size")("mesh-offset")("min-distance")("tesselation-radius")("random-atom-displacement")("random-molecule-displacement")("DoRotate")
+#define paramdescriptions ("number of points per axis")("offset to start of partition, must be in [0,1)")("Minimum distance to other atoms")("radius of rolling sphere in tesselating selected molecule's surfaces")("magnitude of random atom displacement")("magnitude of random molecule displacement")("whether to rotate or not")
+#define paramdefaults (NODEFAULT)("0.,0.,0.")("1.")("0.")("0.")("0.")("0")
+#define paramreferences (counts)(offset)(mindistance)(SphereRadius)(RandAtomDisplacement)(RandMoleculeDisplacement)(DoRotate)
 
 #define statetypes (std::vector<atom *>)