Changeset 3bd460a

Timestamp:

Apr 19, 2011, 11:51:40 AM (14 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:

13799e

Parents:

b7fbf0

git-author:

Frederik Heber <heber@…> (04/18/11 16:02:39)

git-committer:

Frederik Heber <heber@…> (04/19/11 11:51:40)

Message:

All Actions on domain now state the final domain size.

• default text is "Box domain is now ..." and is checked also in regression test.

Files:

• src/Actions/WorldAction/AddEmptyBoundaryAction.cpp (modified) (2 diffs)
• src/Actions/WorldAction/CenterInBoxAction.cpp (modified) (2 diffs)
• src/Actions/WorldAction/CenterOnEdgeAction.cpp (modified) (1 diff)
• src/Actions/WorldAction/ChangeBoxAction.cpp (modified) (1 diff)
• src/Actions/WorldAction/RepeatBoxAction.cpp (modified) (1 diff)
• src/Actions/WorldAction/ScaleBoxAction.cpp (modified) (1 diff)
• tests/regression/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at (modified) (1 diff)
• tests/regression/Domain/CenterInBox/testsuite-domain-center-in-box.at (modified) (1 diff)
• tests/regression/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at (modified) (1 diff)
• tests/regression/Domain/ChangeBox/testsuite-domain-change-box.at (modified) (1 diff)
• tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (modified) (4 diffs)
• tests/regression/Domain/ScaleBox/testsuite-domain-scale-box.at (modified) (1 diff)

src/Actions/WorldAction/AddEmptyBoundaryAction.cpp

@@ -22 +22 @@
 #include "atom.hpp"
 #include "CodePatterns/Log.hpp"
+#include "LinearAlgebra/RealSpaceMatrix.hpp"
 #include "LinearAlgebra/Vector.hpp"
 #include "World.hpp"
@@ -74 +75 @@
   for (; AtomRunner != AllAtoms.end(); ++AtomRunner)
     *(*AtomRunner) -= Min - params.boundary;
+
+  // give final box size
+  LOG(0, "Box domain is now " << World::getInstance().getDomain().getM());
+
   return Action::success;
 }

src/Actions/WorldAction/CenterInBoxAction.cpp

@@ -22 +22 @@
 #include "Box.hpp"
 #include "CodePatterns/Log.hpp"
+#include "LinearAlgebra/RealSpaceMatrix.hpp"
 #include "molecule.hpp"
 #include "World.hpp"
@@ -47 +48 @@
     (*MolRunner)->CenterInBox();
   }
+
+  // give final box size
+  LOG(0, "Box domain is now " << World::getInstance().getDomain().getM());
+
   return Action::success;
 }

src/Actions/WorldAction/CenterOnEdgeAction.cpp

@@ -70 +70 @@
     *(*AtomRunner) -= Min;
 
+  // give final box size
+  LOG(0, "Box domain is now " << World::getInstance().getDomain().getM());
+
   return Action::success;
 }

src/Actions/WorldAction/ChangeBoxAction.cpp

@@ -43 +43 @@
   World::getInstance().setDomain(params.cell_size.getM()); // this is needed as only this function is OBSERVEd.
 
-  DoLog(0) && (Log() << Verbose(0) << "Setting box domain to " << World::getInstance().getDomain().getM() << endl);
+  // give final box size
+  LOG(0, "Box domain is now " << World::getInstance().getDomain().getM());
+
   return Action::success;
 }

src/Actions/WorldAction/RepeatBoxAction.cpp

@@ -124 +124 @@
     }
   }
+
+  // give final box size
+  LOG(0, "Box domain is now " << World::getInstance().getDomain().getM());
+
   return Action::success;
 }

src/Actions/WorldAction/ScaleBoxAction.cpp

@@ -62 +62 @@
   World::getInstance().setDomain(M);
 
+  // give final box size
+  LOG(0, "Box domain is now " << World::getInstance().getDomain().getM());
+
   return Action::success;
 }

tests/regression/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at

@@ -5 +5 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/AddEmptyBoundary/pre/test.conf .], 0)
 AT_CHECK([../../molecuilder -i test.conf  -c "5, 10, 15"], 0, [stdout], [stderr])
+AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
 AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/AddEmptyBoundary/post/test.conf], 0, [stdout], [stderr])
 AT_CLEANUP

tests/regression/Domain/CenterInBox/testsuite-domain-center-in-box.at

@@ -5 +5 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/CenterInBox/pre/test.conf .], 0)
 AT_CHECK([../../molecuilder -i test.conf  -b "15, 0, 15, 0, 0, 15"], 0, [stdout], [stderr])
+AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
 AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/CenterInBox/post/test.conf], 0, [stdout], [stderr])
 AT_CLEANUP

tests/regression/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at

@@ -5 +5 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/CenterOnEdge/pre/test.conf .], 0)
 AT_CHECK([../../molecuilder -i test.conf  -O], 0, [stdout], [stderr])
+AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
 AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/CenterOnEdge/post/test.conf], 0, [stdout], [stderr])
 AT_CLEANUP

tests/regression/Domain/ChangeBox/testsuite-domain-change-box.at

@@ -4 +4 @@
 AT_KEYWORDS([domain])
 AT_CHECK([../../molecuilder -i test.conf  -o pcp -B "10, 0, 10, 0, 0, 10"], 0, [stdout], [stderr])
-AT_CHECK([fgrep "BoxLength" test.conf], 0, [stdout], [stderr])
+AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
+AT_CHECK([fgrep "BoxLength" test.conf], 0, [ignore], [ignore])
 AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/ChangeBox/post/test.conf], 0, [stdout], [stderr])
 AT_CLEANUP

tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at

@@ -5 +5 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/pre/test.conf .], 0)
 AT_CHECK([../../molecuilder -i test.conf  -o xyz -d "1, 1, 1"], 0, [stdout], [stderr])
+AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
 AT_CHECK([file=test.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
 AT_CHECK([file=test.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/post/$file  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
@@ -10 +11 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/pre/test.conf test-x.conf], 0)
 AT_CHECK([../../molecuilder -i test-x.conf  -o xyz -d "2, 1, 1"], 0, [stdout], [stderr])
+AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
 AT_CHECK([file=test-x.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
 AT_CHECK([file=test-x.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/post/$file  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
@@ -15 +17 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/pre/test.conf test-y.conf], 0)
 AT_CHECK([../../molecuilder -i test-y.conf  -o xyz -d "1, 2, 1"], 0, [stdout], [stderr])
+AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
 AT_CHECK([file=test-y.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
 AT_CHECK([file=test-y.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/post/$file  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
@@ -20 +23 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/pre/test.conf test-z.conf], 0)
 AT_CHECK([../../molecuilder -i test-z.conf  -o xyz -d "1, 1, 2"], 0, [stdout], [stderr])
+AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
 AT_CHECK([file=test-z.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
 AT_CHECK([file=test-z.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/post/$file  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])

tests/regression/Domain/ScaleBox/testsuite-domain-scale-box.at

@@ -5 +5 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/ScaleBox/pre/test.conf .], 0)
 AT_CHECK([../../molecuilder -i test.conf  --scale-box "0.5, 1., 0.9"], 0, [stdout], [stderr])
+AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
 AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/ScaleBox/post/test.conf], 0, [stdout], [stderr])
 AT_CLEANUP