source: src/cleanUp.hpp@ bcfb77

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 bcfb77 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: 291 bytes
Line 
1/*
2 * cleanUp.hpp
3 *
4 * Created on: Oct 28, 2011
5 * Author: heber
6 */
7
8#ifndef CLEANUP_HPP_
9#define CLEANUP_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16void AddStaticEntitiestoIgnoreList();
17void cleanUp();
18void printTimings();
19
20#endif /* CLEANUP_HPP_ */
Note: See TracBrowser for help on using the repository browser.