Changeset 2a92ff for src

Timestamp:

May 30, 2010, 11:18:48 PM (15 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:

158c594

Parents:

6ca1f7

git-author:

Frederik Heber <heber@…> (05/30/10 23:12:50)

git-committer:

Frederik Heber <heber@…> (05/30/10 23:18:48)

Message:

Case '-s' now handled by CommandLineUI.

• FIX: Type Vector has to be ->multitoken() in MapOfActions.
• action scale-box was also missing DesriptonMap entry

Location:

src

Files:

• Actions/MapOfActions.cpp (modified) (3 diffs)
• builder.cpp (modified) (1 diff)

src/Actions/MapOfActions.cpp

@@ -62 +62 @@
   DescriptionMap["save-bonds"] = "name of the bonds file to write to";
   DescriptionMap["save-temperature"] = "name of the temperature file to write to";
+  DescriptionMap["scale-box"] = "scale box and atomic positions inside";
   DescriptionMap["subspace-dissect"] = "dissect the molecular system into molecules representing disconnected subgraphs";
   DescriptionMap["suspend-in-water"] = "suspend the given molecule in water such that in the domain the mean density is as specified";
@@ -215 +216 @@
 //  generic.insert("save-bonds");
 //  generic.insert("save-temperature");
-//  generic.insert("scale-box");
+  generic.insert("scale-box");
 //  generic.insert("set-basis");
 //      generic.insert("subspace-dissect");
@@ -307 +308 @@
           case Vector:
             ListRunner->second->add_options()
-              (getKeyAndShortForm(*OptionRunner).c_str(), po::value< vector<double> >(), getDescription(*OptionRunner).c_str())
+              (getKeyAndShortForm(*OptionRunner).c_str(), po::value< vector<double> >()->multitoken(), getDescription(*OptionRunner).c_str())
               ;
             break;

src/builder.cpp

@@ -2171 +2171 @@
               break;
             case 's':
-              if (ExitFlag == 0) ExitFlag = 1;
-              if ((argptr >= argc) || (!IsValidNumber(argv[argptr])) || (!IsValidNumber(argv[argptr+1])) || (!IsValidNumber(argv[argptr+2])) ) {
-                ExitFlag = 255;
-                DoeLog(0) && (eLog()<< Verbose(0) << "Not enough or invalid arguments given for scaling: -s <factor_x> [factor_y] [factor_z]" << endl);
-                performCriticalExit();
-              } else {
-                SaveFlag = true;
-                j = -1;
-                DoLog(1) && (Log() << Verbose(1) << "Scaling all ion positions by factor." << endl);
-                factor = new double[NDIM];
-                factor[0] = atof(argv[argptr]);
-                factor[1] = atof(argv[argptr+1]);
-                factor[2] = atof(argv[argptr+2]);
-                mol->Scale((const double ** const)&factor);
-                double * const cell_size = World::getInstance().getDomain();
-                for (int i=0;i<NDIM;i++) {
-                  j += i+1;
-                  x[i] = atof(argv[NDIM+i]);
-                  cell_size[j]*=factor[i];
-                }
-                delete[](factor);
-                argptr+=3;
-              }
+              ArgcList.insert(argptr-1);
+              ArgcList.insert(argptr);
+              ArgcList.insert(argptr+1);
+              ArgcList.insert(argptr+2);
+              argptr+=3;
+              if (ExitFlag == 0) ExitFlag = 1;
               break;
             case 'b':