Changeset 81c980b for src

Timestamp:

Oct 6, 2011, 9:15:04 AM (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:

064178

Parents:

f7c19e

git-author:

Frederik Heber <heber@…> (08/09/11 16:56:31)

git-committer:

Frederik Heber <heber@…> (10/06/11 09:15:04)

Message:

Added new action to set the ATOMDATA in tremolo's .data output file.

• new action is set-tremolo-atomdata in ParserAction.
• added regression test.

Location:

src

Files:

• Actions/Makefile.am (modified) (1 diff)
• Actions/ParserAction/SetTremoloAtomdataAction.cpp (added)
• Actions/ParserAction/SetTremoloAtomdataAction.def (added)
• Actions/ParserAction/SetTremoloAtomdataAction.hpp (added)
• Parser/TremoloParser.cpp (modified) (1 diff)
• Parser/TremoloParser.hpp (modified) (1 diff)

src/Actions/Makefile.am

@@ -230 +230 @@
   Actions/ParserAction/ParseTremoloPotentialsAction.cpp \
   Actions/ParserAction/SetMpqcParametersAction.cpp \
-  Actions/ParserAction/SetOutputFormatsAction.cpp
+  Actions/ParserAction/SetOutputFormatsAction.cpp \
+  Actions/ParserAction/SetTremoloAtomdataAction.cpp
 PARSERACTIONHEADER = \
   Actions/ParserAction/ParseTremoloPotentialsAction.hpp \
   Actions/ParserAction/SetMpqcParametersAction.hpp \
-  Actions/ParserAction/SetOutputFormatsAction.hpp               
+  Actions/ParserAction/SetOutputFormatsAction.hpp \
+  Actions/ParserAction/SetTremoloAtomdataAction.hpp
 PARSERACTIONDEFS = \
   Actions/ParserAction/ParseTremoloPotentialsAction.def \
   Actions/ParserAction/SetMpqcParametersAction.def \
-  Actions/ParserAction/SetOutputFormatsAction.def               
+  Actions/ParserAction/SetOutputFormatsAction.def \
+  Actions/ParserAction/SetTremoloAtomdataAction.def
 
 RANDONNUMBERSSOURCE =\

src/Parser/TremoloParser.cpp

@@ -320 +320 @@
   //DoLog(1) && (Log() << Verbose(1) << "INFO: " << usedFields << std::endl);
 }
+
+/** Sets the properties per atom to print to .data file by parsing line from
+ *  \a atomdata_string.
+ *
+ *  We just call \sa TremoloParser::parseAtomDataKeysLine() which is left
+ *  private.,
+ *
+ * @param atomdata_string line to parse with space-separated values
+ */
+void TremoloParser::setAtomData(const std::string &atomdata_string)
+{
+  parseAtomDataKeysLine(atomdata_string, 0);
+}
+
 
 /**

src/Parser/TremoloParser.hpp

@@ -37 +37 @@
   void parseKnownTypes(std::istream &file);
   void createKnownTypesByIdentity();
-
+  void setAtomData(const std::string &atomdata_string);
 
 private: