source: src/Actions/pyMoleCuilder.cpp@ 751d7f1

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
Last change on this file since 751d7f1 was 949953, checked in by Frederik Heber <heber@…>, 13 years ago

pyMoleCuilder now has full functionality.

  • For each header file there is a COMMAND_stringargs() function defined.
  • boost python module exports all Action's COMMAND_stringargs() that are present in GlobalListOfActions.hpp.
  • new source file AllActionPython.hpp is created in Actions/Makefile.am that enlists all the headers.
  • New implemenations:
    • Action_impl_python.hpp: defines COMMAND_stringargs() via some boost:: preprocessor magic.
    • Action_impl_undef.hpp: contains undefs to the Action's .def files.
  • also docstrings are working, both for module and for each exported function.
  • so far, all arguments have a (in NODEFAULT case empty) default value. This is because we cannot perform string comparisons with the preprocessor only numeric ones (i.e. NODEFAULT would have to be 0 or alike).
  • Extracted cleanUp() from builder_init.cpp and placed into own module.
  • cleanUp() is now also registered atexit() for pyMoleCuilder where it is needed as well.
  • AddStaticEntitiestoIgnoreList() has likewise been extracted.
  • Property mode set to 100644
File size: 1.6 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2010 University of Bonn. All rights reserved.
5 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6 */
7
8/*
9 * pyMoleCuilder.cpp
10 *
11 * Created on: Sep 21, 2011
12 * Author: heber
13 */
14
15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
20#include <boost/python.hpp>
21#include <boost/python/module.hpp>
22#include <boost/python/args.hpp>
23
24#include "CodePatterns/MemDebug.hpp"
25
26//!> define all present actions
27#include "GlobalListOfActions.hpp"
28
29//!> python wrapping for all of these actions
30#include "AllActionPython.hpp"
31
32#include "cleanUp.hpp"
33#include "Actions/ActionHistory.hpp"
34
35
36BOOST_PYTHON_MODULE(pyMoleCuilder)
37{
38 // need to init the history before any action is created
39 MoleCuilder::ActionHistory::init();
40
41 // from this moment on, we need to be sure to deeinitialize in the correct order
42 // this is handled by the cleanup function
43 atexit(cleanUp);
44
45 // set the docstring of the current module scope
46 boost::python::scope().attr("__doc__") = "pyMolecuilder are the python bindings to all Actions of the program suite MoleCuilder.\n\nMoleCuilder is a program to build molecular (dynamics) worlds, allowing you indefinite manipulation, control and analysis over the atoms and molecules within a simulation domain.";
47
48#define export_print(z,n,list) \
49 BOOST_PP_CAT(export_, BOOST_PP_SEQ_ELEM(n, list))();
50#define BOOST_PP_LOCAL_MACRO(n) export_print(~, n, GLOBALLISTOFACTIONS)
51#define BOOST_PP_LOCAL_LIMITS (0, BOOST_PP_DEC(BOOST_PP_SEQ_SIZE(GLOBALLISTOFACTIONS)))
52#include BOOST_PP_LOCAL_ITERATE()
53#undef instance_print
54}
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