Changeset 98b1d2 for src

Timestamp:

May 16, 2008, 1:35:43 PM (17 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:

342f33f

Parents:

0b05147

Message:

main(): typo in Usage message, BUGFIX - command line arguments did not end in exit and flag renamed to ExitFlag

BUGFIX - problem was flag > 1 instead of flag >= 1 check

File:

• src/builder.cpp (modified) (10 diffs)

src/builder.cpp

@@ -717 +717 @@
   char *ConfigFileName = NULL;
   char *ElementsFileName = NULL;
-  int flag = 0;
+  int ExitFlag = 0;
   int Z;
   int j, axis, count, faktor;
@@ -746 +746 @@
             cout << "\t-c x1 x2 x3\tCenter atoms in domain with a minimum distance to boundary of (x1,x2,x3)." << endl;
             cout << "\t-e <file>\tSets the element database to be parsed from this file (default: elements.db in same dir as " << argv[0] << ")." << endl;
-            cout << "\t-e <dist> <order>\tFragments the molecule in BOSSANOVA manner and stores config files in same dir as config." << endl;
+            cout << "\t-f <dist> <order>\tFragments the molecule in BOSSANOVA manner and stores config files in same dir as config." << endl;
             cout << "\t-h/-H/-?\tGive this help screen." << endl;
             cout << "\t-p <file>\tParse given xyz file and create raw config file from it." << endl;
@@ -832 +832 @@
           switch(argv[argptr-1][1]) {
             case 'p':
-              flag = 1;
+              ExitFlag = 1;
               cout << Verbose(1) << "Parsing xyz file for new atoms." << endl;
               if (!mol->AddXYZFile(argv[argptr++]))
@@ -848 +848 @@
             switch(argv[argptr-1][1]) {
               case 't':
-                flag = 1;
+                ExitFlag = 1;
                 cout << Verbose(1) << "Translating all ions to new origin." << endl;
                 for (int i=0;i<3;i++)
@@ -856 +856 @@
                 break;
               case 'a':
-                flag = 1;
+                ExitFlag = 1;
                 cout << Verbose(1) << "Adding new atom." << endl;
                 first = new atom;
@@ -873 +873 @@
                 break;
               case 's':
-                flag = 1;
+                ExitFlag = 1;
                 j = -1;
                 cout << Verbose(1) << "Scaling all ion positions by factor." << endl;
@@ -894 +894 @@
                 break;
               case 'c':
-                flag = 1;
+                ExitFlag = 1;
                 j = -1;
                 cout << Verbose(1) << "Centering atoms in config file within given additional boundary." << endl;
@@ -911 +911 @@
                 break;
               case 'r':
-                flag = 1;
+                ExitFlag = 1;
                 cout << Verbose(1) << "Converting config file from supposed old to new syntax." << endl;
                 break;
               case 'f':
-                if (flag ==0) flag = 2;  // only set if not already by other command line switch
+                if (ExitFlag ==0) ExitFlag = 2;  // only set if not already by other command line switch
                 cout << "Fragmenting molecule with bond distance " << argv[argptr] << " angstroem, order of " << argv[argptr+1] << "." << endl;
                 if (argc >= argptr+2) {
@@ -940 +940 @@
           } else argptr++;
         } while (argptr < argc);
-    if (flag == 1) // 1 means save and exit
+    if (ExitFlag == 1) // 1 means save and exit
       SaveConfig(ConfigFileName, &configuration, periode, mol);
-    if (flag > 1) { // 2 means just exit
+    if (ExitFlag >= 1) { // 2 means just exit
       delete(mol);
       delete(periode);
@@ -1102 +1102 @@
         
       case 'c': // unit scaling of the metric 
+       cout << Verbose(0) << "Angstroem -> Bohrradius: 1.8897261\t\tBohrradius -> Angstroem: 0.52917721" << endl;
          cout << Verbose(0) << "Enter three factors: ";
        factor = (double *) Malloc(sizeof(double)*NDIM, "main: *factor");