Changeset c6efc1 for src

Timestamp:

May 8, 2010, 7:14:29 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:

ecb799

Parents:

18eecf

git-author:

Frederik Heber <heber@…> (05/08/10 18:40:49)

git-committer:

Frederik Heber <heber@…> (05/08/10 19:14:29)

Message:

Begin of Refactoring of ParseCommandLineOptions().

• new singleton class CommandLineParser which wraps boost's program_options
• main() uses the new CommandLineParser and calls UIFactory with CommandLine specizliation if commands detected.
• files added toe Makefile.am
• BOOST_PROGRAM_OPTIONS added to configure.ac
• BOOST_PROGRAM_OPTIONS_LIB added to molecuilder/src/Makefile.am

Signed-off-by: Frederik Heber <heber@…>

Location:

src

Files:

• CommandLineParser.cpp (added)
• CommandLineParser.hpp (added)
• Makefile.am (modified) (3 diffs)
• builder.cpp (modified) (5 diffs)

src/Makefile.am

@@ -241 +241 @@
   bondgraph.cpp \
   boundary.cpp \
+  CommandLineParser.cpp \
   config.cpp \
   element.cpp \
@@ -284 +285 @@
   bondgraph.hpp \
   boundary.hpp \
+  CommandLineParser.hpp \
   config.hpp \
   defs.hpp \
@@ -324 +326 @@
 molecuilder_LDFLAGS = $(BOOST_LDFLAGS)
 molecuilder_SOURCES = builder.cpp
-molecuilder_LDADD = libmolecuilder.a libgslwrapper.a $(BOOST_LIB) ${BOOST_THREAD_LIB}
+molecuilder_LDADD = libmolecuilder.a libgslwrapper.a $(BOOST_LIB) ${BOOST_THREAD_LIB} ${BOOST_PROGRAM_OPTIONS_LIB}
 joiner_SOURCES = joiner.cpp datacreator.cpp parser.cpp datacreator.hpp helpers.hpp parser.hpp periodentafel.hpp
 joiner_LDADD = libmolecuilder.a $(BOOST_LIB) ${BOOST_THREAD_LIB}

src/builder.cpp

@@ -60 +60 @@
 #include "bondgraph.hpp"
 #include "boundary.hpp"
+#include "CommandLineParser.hpp"
 #include "config.hpp"
 #include "element.hpp"
@@ -2549 +2550 @@
   logger::purgeInstance();
   errorLogger::purgeInstance();
+  CommandLineParser::purgeInstance();
   ActionRegistry::purgeInstance();
   ActionHistory::purgeInstance();
@@ -2555 +2557 @@
 int main(int argc, char **argv)
 {
-    molecule *mol = NULL;
     config *configuration = new config;
     Vector x, y, z, n;
@@ -2562 +2563 @@
     string line;
     char *ConfigFileName = NULL;
-    int j;
 
     cout << ESPACKVersion << endl;
@@ -2569 +2569 @@
     // need to init the history before any action is created
     ActionHistory::init();
-    /* structure of ParseCommandLineOptions will be refactored later */
-    j = ParseCommandLineOptions(argc, argv,  World::getInstance().getMolecules(), World::getInstance().getPeriode(), *configuration, ConfigFileName);
-    switch (j){
-        case 255:
-        case 2:
-        case 1:
-            cleanUp(configuration);
-            return (j == 1 ? 0 : j);
-        default:
-            break;
+
+    {
+      // Parse command line options and if present create respective UI
+      CommandLineParser::getInstance().generic.add_options()
+          ("help,h", "produce help message")
+          ("parse-xyz,p", po::value< vector<string> >(), "parse xyz file into World")
+          ;
+      CommandLineParser::getInstance().Run(argc,argv);
+      if (!CommandLineParser::getInstance().isEmpty())
+        UIFactory::makeUserInterface(UIFactory::CommandLine);
+      else
+        UIFactory::makeUserInterface(UIFactory::Text);
     }
-    if(World::getInstance().numMolecules() == 0){
-        mol = World::getInstance().createMolecule();
-        World::getInstance().getMolecules()->insert(mol);
-        cout << "Molecule created" << endl;
-        if(World::getInstance().getDomain()[0] == 0.){
-            Log() << Verbose(0) << "enter lower tridiagonal form of basis matrix" << endl << endl;
-            for(int i = 0;i < 6;i++){
-                Log() << Verbose(1) << "Cell size" << i << ": ";
-                cin >> World::getInstance().getDomain()[i];
-            }
-        }
-        mol->ActiveFlag = true;
-    }
 
     {
-      cout << ESPACKVersion << endl;
-
-      setVerbosity(0);
-
       menuPopulaters populaters;
       populaters.MakeEditMoleculesMenu = populateEditMoleculesMenu;
 
-      UIFactory::makeUserInterface(UIFactory::Text);
       MainWindow *mainWindow = UIFactory::getInstance().makeMainWindow(populaters,World::getInstance().getMolecules(), configuration, World::getInstance().getPeriode(), ConfigFileName);
       mainWindow->display();