Changeset 2448f8 for src/documentation/userinterfaces

Timestamp:

Apr 17, 2013, 6:56:04 PM (12 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:

feb5d0

Parents:

08a09ed

git-author:

Frederik Heber <heber@…> (03/18/13 18:38:10)

git-committer:

Frederik Heber <heber@…> (04/17/13 18:56:04)

Message:

DOCU: Explained autostart file usage molecuilder.py in python.dox.

File:

• src/documentation/userinterfaces/python.dox (modified) (4 diffs)

src/documentation/userinterfaces/python.dox

@@ -20 +20 @@
  *  script.
  *
- *  This is done in \bsrc/Actions/pyMoleCuilder.cpp.
+ *  This is done in \b src/Actions/pyMoleCuilder.cpp.
  *
  *  There again some preprocessor magic is happening. One the one hand we
@@ -41 +41 @@
  *  import pyMoleCuilder as mol
  *  mol.WorldInput("test.xyz")
- *  mol.SelectAtomById(0)
+ *  mol.SelectAtomById("0")
  *  mol.AtomRemove()
  *  \endcode
@@ -63 +63 @@
  *  \endcode
  *
- *  \section userinterfaces-python-notes Some notes to keep in mind
+ *  \section userinterfaces-python-autostart Using python script as autostart file
+ *
+ *  If in the current directory a file \b molecuilder.py is found, the contents
+ *  is executed as a regular python script.
+ *
+ *  \note Each commands needs to be taken from a molecule called \a pyMoleCuilder.
+ *  Hence, use
+ *  \code
+ *  pyMoleCuilder.WorldInput("test.xyz")
+ *  \endcode
+ *
+ *  \note Each command needs to be followed by brackets regardless of any present
+ *  arguments.
+ *  \code
+ *  pyMoleCuilder.SelectionAllMolecules()
+ *  \endcode
+ *
+ *  \note Each argument must be given as a string as it is basically as if the
+ *  commands were given on the command line, \sa userinterfaces-commandline
+ *  \code
+ *  pyMoleCuilder.SelectAtomById("0")
+ *  \endcode
  *
  *  \subsection userinterfaces-python-notes-cleanup Cleaning up or reset state ...
@@ -95 +116 @@
  *
  *
- * \date 2011-11-01
+ * \date 2013-03-18
  *
  */