Changeset d7d29c for src

Timestamp:

May 26, 2008, 1:25:38 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:

37b5bb

Parents:

a2c084

Message:

renamed ElementsFileName to PathToDatabases, -e now gives path to databases instead of elements db file

We rather now give the path and not elements db file as all the databases generally reside in the same dir.

File:

• src/builder.cpp (modified) (7 diffs)

src/builder.cpp

@@ -706 +706 @@
  * \param configuration config file structure
  * \param *ConfigFileName pointer to config file name in **argv
- * \param *ElementsFileName pointer to elements db file name in **argv
+ * \param *PathToDatabases pointer to db's path in **argv
  * \return exit code (0 - successful, all else - something's wrong)
  */
-static int ParseCommandLineOptions(int argc, char **argv, molecule *&mol, periodentafel *&periode, config& configuration, char *&ConfigFileName, char *&ElementsFileName)
+static int ParseCommandLineOptions(int argc, char **argv, molecule *&mol, periodentafel *&periode, config& configuration, char *&ConfigFileName, char *&PathToDatabases)
 {
   element *finder;
@@ -723 +723 @@
   clock_t start,end;
   int argptr;
+  PathToDatabases = LocalPath;
   
   if (argc > 1) { // config file specified as option
@@ -741 +742 @@
             cout << "\t-b x1 x2 x3\tCenter atoms in domain with given edge lengths of (x1,x2,x3)." << endl;
             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 <file>\tSets the databases path to be parsed (default: ./)." << 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;
@@ -764 +765 @@
           case 'e':
             cout << "Using " << argv[argptr] << " as elements database." << endl;
-            ElementsFileName = argv[argptr];
+            PathToDatabases = argv[argptr];
             argptr+=1;
             break;
@@ -776 +777 @@
     
     // 2. Parse the element database
-    if (periode->LoadPeriodentafel(ElementsFileName))
+    if (periode->LoadPeriodentafel(PathToDatabases)) {
       cout << Verbose(0) << "Element list loaded successfully." << endl;
-    else
+      periode->Output((ofstream *)&cout);
+    } else
       cout << Verbose(0) << "Element list loading failed." << endl;
     
@@ -955 +957 @@
       delete(mol);
       delete(periode);
-      return (0);
+      return (1);
     }
   } else {  // no arguments, hence scan the elements db
-    if (periode->LoadPeriodentafel(ElementsFileName))
+    if (periode->LoadPeriodentafel(PathToDatabases))
       cout << Verbose(0) << "Element list loaded successfully." << endl;
     else
@@ -997 +999 @@
   // =========================== PARSE COMMAND LINE OPTIONS ====================================
   j = ParseCommandLineOptions(argc, argv, mol, periode, configuration, ConfigFileName, ElementsFileName);
+  if (j == 1) return 0; // just for -v and -h options
   if (j) return j;  // something went wrong
+  periode->Output((ofstream *)&cout);
   
   // General stuff