Changeset e3c4c5 for src/Parser/MpqcParser.cpp

Timestamp:

Oct 11, 2015, 7:11:38 AM (9 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:

4f8079

Parents:

6c30ab

git-author:

Frederik Heber <heber@…> (09/10/15 14:41:24)

git-committer:

Frederik Heber <heber@…> (10/11/15 07:11:38)

Message:

MpqcParser additionally allows to save optimization jobs.

• this is enabled via a new flag "jobtype" that can be either Default or Optimization.
• also storing "checkpoint = no" per default for all mpqc input files. This is a safety measures such that no old checkpoint files are used that reside in the same folder accidentally. This is especially important for fragment files.
• TESTFIX: changed all regression tests comparing against .in files, added new checkpoint statement.
• TESTFIX: changed unit test ParserMpqcUnitTest in the same manner.

File:

• src/Parser/MpqcParser.cpp (modified) (2 diffs)

src/Parser/MpqcParser.cpp

@@ -309 +309 @@
     *file << "% Created by MoleCuilder" << endl;
     *file << "mpqc: (" << endl;
+    *file << "\tcheckpoint = no" << endl;
     *file << "\tsavestate = " << getParams().getParameter(MpqcParser_Parameters::savestateParam) << endl;
     *file << "\tdo_gradient = " << getParams().getParameter(MpqcParser_Parameters::do_gradientParam) << endl;
@@ -374 +375 @@
       ELOG(0, "Unknown level of theory requested for MPQC output file.");
     }
+    const std::string jobtype = getParams().getParameter(MpqcParser_Parameters::jobtypeParam);
+    if (jobtype == getParams().getJobtypeName(MpqcParser_Parameters::Optimization)) {
+      *file << "\t% optimizer object for the molecular geometry" << endl;
+      *file << "\topt<QNewtonOpt>: (" << endl;
+      *file << "\t\tfunction = $..:mole" << endl;
+      *file << "\t\tupdate<BFGSUpdate>: ()" << endl;
+      *file << "\t\tconvergence<MolEnergyConvergence>: (" << endl;
+      *file << "\t\t\tcartesian = yes" << endl;
+      *file << "\t\t\tenergy = $..:..:mole" << endl;
+      *file << "\t\t)" << endl;
+      *file << "\t)" << endl;
+    }
     *file << ")" << endl;
     *file << "molecule<Molecule>: (" << endl;