Changeset a963cf

Timestamp:

Jul 28, 2015, 2:03:59 PM (9 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:

df3f2f

Parents:

883ea0

git-author:

Frederik Heber <heber@…> (07/19/15 10:03:05)

git-committer:

Frederik Heber <heber@…> (07/28/15 14:03:59)

Message:

executePythonScriptFile() calls executePythonScript() now.

File:

• src/Python/PythonScripting.cpp (modified) (1 diff)

src/Python/PythonScripting.cpp

@@ -42 +42 @@
 {
   if (exists(pythonfilename)) {
-    // parse in and execute the local and global config.py
-    try {
-      PyImport_AppendInittab( "pyMoleCuilder", &initpyMoleCuilder );
-
-      Py_Initialize();
-
-      boost::python::object main_module((
-          boost::python::handle<>(boost::python::borrowed(PyImport_AddModule("__main__")))));
-
-      boost::python::object main_namespace = main_module.attr("__dict__");
-
-      boost::python::object molecuilder_module( (boost::python::handle<>(PyImport_ImportModule("pyMoleCuilder"))) );
-      main_namespace["pyMoleCuilder"] = molecuilder_module;
-
-      // parse file into a string
-      std::ifstream pythonfile(pythonfilename.string().c_str());
-      std::string pythonscript( std::istreambuf_iterator<char>(pythonfile),
-          (std::istreambuf_iterator<char>()) );
-      std::string enveloped_script("print \"BEGIN of "+pythonfilename.string()+":\"\n");
-      enveloped_script += pythonscript;
-      enveloped_script += std::string("print \"END of "+pythonfilename.string()+":\"\n");
-
-      boost::python::handle<> ignored(( PyRun_String( enveloped_script.c_str(),
-          Py_file_input,
-          main_namespace.ptr(),
-          main_namespace.ptr() ) ));
-
-    } catch( boost::python::error_already_set ) {
-      PyErr_Print();
-      return false;
-    }
-    return true;
+    // parse file into a string
+    std::ifstream pythonfile(pythonfilename.string().c_str());
+    std::string pythonscript( std::istreambuf_iterator<char>(pythonfile),
+        (std::istreambuf_iterator<char>()) );
+    return executePythonScript(pythonscript, pythonfilename.string());
   }
   return false;