Changeset e1f414 for src/Actions/WorldAction

Timestamp:

Jun 13, 2012, 5:39:11 PM (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:

301723

Parents:

cc32d0

git-author:

Frederik Heber <heber@…> (05/10/12 10:21:40)

git-committer:

Frederik Heber <heber@…> (06/13/12 17:39:11)

Message:

FIX: RepeatBoxAction requires std::vector< unsigned int > for parameter Repeater.

Location:

src/Actions/WorldAction

Files:

• RepeatBoxAction.cpp (modified) (2 diffs)
• RepeatBoxAction.def (modified) (2 diffs)

src/Actions/WorldAction/RepeatBoxAction.cpp

@@ -45 +45 @@
 /** =========== define the function ====================== */
 
-void repeatMoleculesinDomain(Vector Repeater, const std::vector<molecule *> &AllMolecules)
+void repeatMoleculesinDomain(
+    std::vector< unsigned int > Repeater,
+    const std::vector<molecule *> &AllMolecules)
 {
   LOG(0, "STATUS: Repeating box " << Repeater << " times for (x,y,z) axis.");
@@ -53 +55 @@
   RealSpaceMatrix newM = M;
   Vector x,y;
-  int n[NDIM];
+  unsigned int n[NDIM];
   RealSpaceMatrix repMat;
-  for (int axis = 0; axis < NDIM; axis++) {
+  for (unsigned int axis = 0; axis < NDIM; axis++) {
     Repeater[axis] = floor(Repeater[axis]);
     if (Repeater[axis] < 1) {

src/Actions/WorldAction/RepeatBoxAction.def

@@ -7 +7 @@
 
 // all includes and forward declarations necessary for non-integral types below
-#include "Actions/Values.hpp"
 #include "LinearAlgebra/RealSpaceMatrix.hpp"
-#include "LinearAlgebra/Vector.hpp"
 #include <set>
+#include <vector>
 
 class molecule;
@@ -17 +16 @@
 // 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)
+#define paramtypes (std::vector< unsigned int >)
 #define paramtokens ("repeat-box")
 #define paramdescriptions ("number of copies to create per axis")