Changeset 14de8e1 for src/builder_init.cpp

Timestamp:

Dec 14, 2012, 2:29:09 PM (13 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:

7ace68

Parents:

7ef5b9a

git-author:

Frederik Heber <heber@…> (04/13/12 16:41:58)

git-committer:

Frederik Heber <heber@…> (12/14/12 14:29:09)

Message:

Molecuilder parses and executes python script 'molecuilder.py' prior to launch of UIs.

• this is mostly copy&paste from ​http://wiki.python.org/moin/boost.python/EmbeddingPython which was really simple to adapt to as we already had the python-scriptability in place.
• NOTE: This can also easily be extended to "loading" a script and executing it as sort of meta/macro action.

File:

• src/builder_init.cpp (modified) (3 diffs)

src/builder_init.cpp

@@ -33 +33 @@
 #endif
 
+// boost::python uses placement new which is incompatible with MemDebug.
+#ifdef HAVE_PYTHON
+#include "PythonScripting.hpp"
+#endif
+
 #include "CodePatterns/MemDebug.hpp"
 
+#include <boost/filesystem.hpp>
+#include <fstream>
 #include <iomanip>
 #include <iostream>
+#include <iterator>
+#include <string>
 
 #include "Actions/ActionHistory.hpp"
@@ -65 +74 @@
 
 #include <boost/filesystem.hpp>
-
 
 /** Print some initial information output the program.
@@ -122 +130 @@
     input.close();
   }
+
+  // if we have python, autoexecute a molecuilder script in current folder
+#ifdef HAVE_PYTHON
+  const std::string pythonfilename_string("./molecuilder.py");
+  executePythonScript(pythonfilename_string);
+#endif
+
   // handle remaining arguments by CommandLineParser
   if (argc>1) {