Changeset 2cf12a for src/Python

Timestamp:

May 17, 2015, 12:00:52 PM (10 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:

3a4be0

Parents:

06993e

git-author:

Frederik Heber <heber@…> (05/17/15 07:33:08)

git-committer:

Frederik Heber <heber@…> (05/17/15 12:00:52)

Message:

Split executePythonScript into file and string script option.

• as python script is internally a string anyway, this allows more freedom in creating or internally modifying python scripts.

Location:

src/Python

Files:

• PythonScripting.cpp (modified) (3 diffs)
• PythonScripting.hpp (modified) (1 diff)

src/Python/PythonScripting.cpp

@@ -39 +39 @@
 #include "CodePatterns/MemDebug.hpp"
 
-bool executePythonScript(const std::string &pythonfilename_string)
+bool executePythonScriptFile(const boost::filesystem::path &pythonfilename)
 {
-  boost::filesystem::path pythonfilename(pythonfilename_string);
   if (exists(pythonfilename)) {
     // parse in and execute the local and global config.py
@@ -61 +60 @@
       std::string pythonscript( std::istreambuf_iterator<char>(pythonfile),
           (std::istreambuf_iterator<char>()) );
-      std::string enveloped_script("print \"BEGIN of "+pythonfilename_string+":\"\n");
+      std::string enveloped_script("print \"BEGIN of "+pythonfilename.string()+":\"\n");
       enveloped_script += pythonscript;
-      enveloped_script += std::string("print \"END of "+pythonfilename_string+":\"\n");
+      enveloped_script += std::string("print \"END of "+pythonfilename.string()+":\"\n");
 
       boost::python::handle<> ignored(( PyRun_String( enveloped_script.c_str(),
@@ -78 +77 @@
   return false;
 }
+
+bool executePythonScript(const std::string &python_string, const std::string &python_scripttitle)
+{
+  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;
+
+    std::string enveloped_script("print \"BEGIN of "+python_scripttitle+":\"\n");
+    enveloped_script += python_string+std::string("\n");
+    enveloped_script += std::string("print \"END of "+python_scripttitle+":\"\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;
+}

src/Python/PythonScripting.hpp

@@ -15 +15 @@
 
 #include <string>
+#include <boost/filesystem/path.hpp>
 
-bool executePythonScript(const std::string &pythonfilename_string);
+bool executePythonScriptFile(const boost::filesystem::path &pythonfilename);
+bool executePythonScript(const std::string &python_string, const std::string &python_scripttitle);
 
 #endif /* PYTHONSCRIPTING_HPP_ */