Changeset 61d69a4 for src/Parser/MpqcParser.cpp

Timestamp:

Feb 7, 2011, 10:43:35 AM (15 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, Candidate_v1.7.0, 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:

44fce5

Parents:

9cff8b

git-author:

Frederik Heber <heber@…> (02/03/11 11:56:26)

git-committer:

Frederik Heber <heber@…> (02/07/11 10:43:35)

Message:

Added MpqcParser_Parameter class to MpqcParser.

• contains all extra info for the mpqc style config file.
• so far not prepared for setting details via action.

File:

• src/Parser/MpqcParser.cpp (modified) (5 diffs)

src/Parser/MpqcParser.cpp

@@ -41 +41 @@
  *
  */
-MpqcParser::MpqcParser() :
-  HessianPresent(false),
-  theory(MBPT2)
+MpqcParser::MpqcParser()
 {}
 
@@ -115 +113 @@
   for (vector<atom *>::iterator runner = allatoms.begin();runner != allatoms.end(); ++runner)
     center += (*runner)->getPosition();
-  center.Scale(1./allatoms.size());
+  center.Scale(1./(double)allatoms.size());
 
   // first without hessian
@@ -123 +121 @@
     *file << "% Created by MoleCuilder" << endl;
     *file << "mpqc: (" << endl;
-    *file << "\tsavestate = no" << endl;
-    *file << "\tdo_gradient = yes" << endl;
-    if (HessianPresent) {
+    *file << "\tsavestate = " << params.getString(MpqcParser_Parameters::savestateParam) << endl;
+    *file << "\tdo_gradient = " << params.getString(MpqcParser_Parameters::do_gradientParam) << endl;
+    if (params.getBool(MpqcParser_Parameters::HessianParam)) {
       *file << "\tfreq<MolecularFrequencies>: (" << endl;
       *file << "\t\tmolecule=$:molecule" << endl;
       *file << "\t)" << endl;
     }
-    switch (theory) {
-      case CLHF:
-        *file << "\tmole<CLHF>: (" << endl;
-        *file << "\t\tmolecule = $:molecule" << endl;
-        *file << "\t\tbasis = $:basis" << endl;
-        *file << "\t\tmemory = 16000000" << endl;
-        *file << "\t)" << endl;
-        break;
-      case CLKS:
-        *file << "\tmole<CLKS>: (" << endl;
+    switch (params.getTheory()) {
+      case MpqcParser_Parameters::CLHF:
+        *file << "\tmole<" << params.getString(MpqcParser_Parameters::theoryParam) << ">: (" << endl;
+        *file << "\t\tmolecule = $:molecule" << endl;
+        *file << "\t\tbasis = $:basis" << endl;
+        *file << "\t\tmaxiter = " << toString(params.getInt(MpqcParser_Parameters::maxiterParam))<< endl;
+        *file << "\t\tmemory = " << toString(params.getInt(MpqcParser_Parameters::memoryParam)) << endl;
+        *file << "\t)" << endl;
+        break;
+      case MpqcParser_Parameters::CLKS:
+        *file << "\tmole<" << params.getString(MpqcParser_Parameters::theoryParam) << ">: (" << endl;
         *file << "\t\tfunctional<StdDenFunctional>:(name=B3LYP)" << endl;
         *file << "\t\tmolecule = $:molecule" << endl;
         *file << "\t\tbasis = $:basis" << endl;
-        *file << "\t\tmemory = 16000000" << endl;
-        *file << "\t)" << endl;
-        break;
-      case MBPT2:
-        *file << "\tmole<MBPT2>: (" << endl;
-        *file << "\t\tbasis = $:basis" << endl;
-        *file << "\t\tmolecule = $:molecule" << endl;
+        *file << "\t\tmaxiter = " << toString(params.getInt(MpqcParser_Parameters::maxiterParam))<< endl;
+        *file << "\t\tmemory = " << toString(params.getInt(MpqcParser_Parameters::memoryParam)) << endl;
+        *file << "\t)" << endl;
+        break;
+      case MpqcParser_Parameters::MBPT2:
+        *file << "\tmole<" << params.getString(MpqcParser_Parameters::theoryParam) << ">: (" << endl;
+        *file << "\t\tbasis = $:basis" << endl;
+        *file << "\t\tmolecule = $:molecule" << endl;
+        *file << "\t\tmemory = " << toString(params.getInt(MpqcParser_Parameters::memoryParam)) << endl;
         *file << "\t\treference<CLHF>: (" << endl;
-        *file << "\t\t\tmaxiter = 1000" << endl;
+        *file << "\t\t\tmaxiter = " << toString(params.getInt(MpqcParser_Parameters::maxiterParam))<< endl;
         *file << "\t\t\tbasis = $:basis" << endl;
         *file << "\t\t\tmolecule = $:molecule" << endl;
+        *file << "\t\t\tmemory = " << toString(params.getInt(MpqcParser_Parameters::memoryParam)) << endl;
         *file << "\t\t)" << endl;
         *file << "\t)" << endl;
         break;
-      case MBPT2_R12:
-        *file << "\tmole<MBPT2_R12>: (" << endl;
+      case MpqcParser_Parameters::MBPT2_R12:
+        *file << "\tmole<" << params.getString(MpqcParser_Parameters::theoryParam) << ">: (" << endl;
         *file << "\t\tmolecule = $:molecule" << endl;
         *file << "\t\tbasis = $:basis" << endl;
         *file << "\t\taux_basis = $:abasis" << endl;
-        *file << "\t\tstdapprox = \"A'\"" << endl;
-        *file << "\t\tnfzc = 1" << endl;
-        *file << "\t\tmemory = 16000000" << endl;
+        *file << "\t\tstdapprox = \"" << params.getString(MpqcParser_Parameters::stdapproxParam) << "\"" << endl;
+        *file << "\t\tnfzc = " << toString(params.getInt(MpqcParser_Parameters::nfzcParam)) << endl;
+        *file << "\t\tmemory = " << toString(params.getInt(MpqcParser_Parameters::memoryParam)) << endl;
         *file << "\t\tintegrals<IntegralCints>:()" << endl;
         *file << "\t\treference<CLHF>: (" << endl;
         *file << "\t\t\tmolecule = $:molecule" << endl;
         *file << "\t\t\tbasis = $:basis" << endl;
-        *file << "\t\t\tmaxiter = 1000" << endl;
-        *file << "\t\t\tmemory = 16000000" << endl;
-        *file << "\t\t\tintegrals<IntegralCints>:()" << endl;
+        *file << "\t\t\tmaxiter = " << toString(params.getInt(MpqcParser_Parameters::maxiterParam)) << endl;
+        *file << "\t\t\tmemory = " << toString(params.getInt(MpqcParser_Parameters::memoryParam)) << endl;
+        *file << "\t\t\tintegrals<" << params.getString(MpqcParser_Parameters::integrationParam) << ">:()" << endl;
         *file << "\t\t)" << endl;
         *file << "\t)" << endl;
@@ -191 +193 @@
     *file << ")" << endl;
     *file << "basis<GaussianBasisSet>: (" << endl;
-    *file << "\tname = \"" << World::getInstance().getConfig()->basis << "\"" << endl;
+    *file << "\tname = \"" << params.getString(MpqcParser_Parameters::basisParam) << "\"" << endl;
     *file << "\tmolecule = $:molecule" << endl;
     *file << ")" << endl;
-    if (theory == MBPT2_R12) {
+    if (params.getTheory() == MpqcParser_Parameters::MBPT2_R12) {
       *file << "% auxiliary basis set specification" << endl;
       *file << "\tabasis<GaussianBasisSet>: (" << endl;
-      *file << "\tname = \"aug-cc-pVDZ\"" << endl;
+      *file << "\tname = \"" << params.getString(MpqcParser_Parameters::aux_basisParam) << "\"" << endl;
       *file << "\tmolecule = $:molecule" << endl;
       *file << ")" << endl;
@@ -204 +206 @@
 }
 
-/** Sets whether hessian is desired or not
- * \param hessian statement
- */
-void MpqcParser::setHessian(bool hessian)
-{
-  HessianPresent = hessian;
-}
-
-/** Sets the desired level of solving theory to use
- * \param _theory shorthand of the theory
- */
-void MpqcParser::setTheory(enum Theory _theory)
-{
-  theory = _theory;
-}