Changeset 7e3f11a for src

Timestamp:

Sep 19, 2013, 8:23:53 PM (11 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:

12d946

Parents:

992839

git-author:

Frederik Heber <heber@…> (08/26/13 15:18:05)

git-committer:

Frederik Heber <heber@…> (09/19/13 20:23:53)

Message:

Moved PythonScripting into own folder and created convenience library.

• this is preparatory for creating load session action.

Location:

src

Files:

• Makefile.am (modified) (4 diffs)
• Python/Makefile.am (added)
• Python/PythonScripting.cpp (added)
• Python/PythonScripting.hpp (added)
• Python/PythonScripting_impl.hpp (moved) (moved from src/PythonScripting.hpp ) (1 diff)
• UIElements/Makefile.am (modified) (2 diffs)
• builder_init.cpp (modified) (1 diff)

src/Makefile.am

@@ -27 +27 @@
 include Fragmentation/Automation/Makefile.am
 include Jobs/Makefile.am
+endif
+
+if CONDPYTHON
+include Python/Makefile.am
 endif
 
@@ -319 +323 @@
 
 
+
 molecuilder_CPPFLAGS  = $(AM_CPPFLAGS)
 #molecuilder_CPPFLAGS += -DNO_CACHING
@@ -331 +336 @@
         builder.cpp \
         builder_init.cpp \
-        builder_init.hpp \
-        PythonScripting.hpp
+        builder_init.hpp
 molecuilder_LDADD = \
         libMolecuilderUI.la
@@ -363 +367 @@
         builder_init.cpp \
         builder_init.hpp \
-        PythonScripting.hpp
+        Python/PythonScripting.hpp
 molecuildergui_CPPFLAGS = $(AM_CPPFLAGS) -DUSE_GUI_QT
 molecuildergui_LDFLAGS = \

src/Python/PythonScripting_impl.hpp

@@ -95 +95 @@
 }
 
-bool executePythonScript(const std::string &pythonfilename_string)
-{
-  boost::filesystem::path pythonfilename(pythonfilename_string);
-  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();
-    }
-  }
-}
 
 #endif /* PYTHONSCRIPTING_HPP_ */

src/UIElements/Makefile.am

@@ -268 +268 @@
         libMolecuilderRandomNumbers.la \
         libMolecuilderPotentials.la \
-        libMolecuilderFunctionApproximation.la \
+        libMolecuilderFunctionApproximation.la
+
+if CONDPYTHON
+libMolecuilderUI_la_LIBADD += \
+        libMolecuilderPython.la
+endif
+
+libMolecuilderUI_la_LIBADD += \
         $(top_builddir)/LinearAlgebra/src/LinearAlgebra/libLinearAlgebra.la \
         ${CodePatterns_LIBS} \
@@ -276 +283 @@
         $(BOOST_SYSTEM_LIBS) \
         $(BOOST_THREAD_LIBS)
+
 
 if CONDLEVMAR

src/builder_init.cpp

@@ -35 +35 @@
 // boost::python uses placement new which is incompatible with MemDebug.
 #ifdef HAVE_PYTHON
-#include "PythonScripting.hpp"
+#include "Python/PythonScripting.hpp"
 #endif