Changeset 963321a

Timestamp:

Feb 7, 2011, 10:43:50 AM (14 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:

4cbca0

Parents:

44fce5

git-author:

Frederik Heber <heber@…> (02/04/11 13:23:20)

git-committer:

Frederik Heber <heber@…> (02/07/11 10:43:50)

Message:

Converted SetGaussianBasisAction into SetMpqcParametersAction.

• new actions does not only allow to set basis, but most of the other parameters, too.
• regression test Parser/Mpqc-SetBasis -> Mpqc-SetParameters and extended.
• operator<< needed an ugly const hack to avoid doubling the function.

Files:

• src/Actions/Makefile.am (modified) (1 diff)
• src/Actions/ParserAction/SetGaussianBasisAction.cpp (deleted)
• src/Actions/ParserAction/SetMpqcParametersAction.cpp (added)
• src/Actions/ParserAction/SetMpqcParametersAction.def (moved) (moved from src/Actions/ParserAction/SetGaussianBasisAction.def ) (3 diffs)
• src/Actions/ParserAction/SetMpqcParametersAction.hpp (moved) (moved from src/Actions/ParserAction/SetGaussianBasisAction.hpp ) (3 diffs)
• src/Parser/MpqcParser.cpp (modified) (1 diff)
• src/Parser/MpqcParser.hpp (modified) (1 diff)
• src/Parser/MpqcParser_Parameters.cpp (modified) (1 diff)
• tests/regression/Makefile.am (modified) (1 diff)
• tests/regression/Parser/Mpqc-SetBasis/testsuite-parser-mpqc-set-basis.at (deleted)
• tests/regression/Parser/Mpqc-SetParameters/pre/test.xyz (added)
• tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at (added)
• tests/regression/Parser/testsuite-parser.at (modified) (1 diff)

src/Actions/Makefile.am

@@ -128 +128 @@
 
 PARSERACTIONSOURCE = \
-  ParserAction/SetGaussianBasisAction.cpp \
+  ParserAction/SetMpqcParametersAction.cpp \
   ParserAction/SetOutputFormatsAction.cpp
 PARSERACTIONHEADER = \
-  ParserAction/SetGaussianBasisAction.hpp \
+  ParserAction/SetMpqcParametersAction.hpp \
   ParserAction/SetOutputFormatsAction.hpp               
 

src/Actions/ParserAction/SetMpqcParametersAction.def

@@ -1 +1 @@
 /*
- * SetGaussianBasisAction.def
+ * SetMpqcParametersAction.def
  *
  *  Created on: Aug 26, 2010
@@ -13 +13 @@
 // "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
 #define paramtypes (std::string)
-#define paramtokens ("set-basis")
-#define paramdescriptions ("name of the gaussian basis set for MPQC")
+#define paramtokens ("set-mpqc-parameters")
+#define paramdescriptions ("parameter (key = value;) assignment for MPQC")
 #undef paramdefaults
-#define paramreferences (newname)
+#define paramreferences (newparams)
 
 #define statetypes (std::string)
-#define statereferences (lastname)
+#define statereferences (oldparams)
 
 // some defines for all the names, you may use ACTION, STATE and PARAMS
@@ -25 +25 @@
 #define MENUNAME "parser"
 #define MENUPOSITION 11
-#define ACTIONNAME SetGaussianBasis
-#define TOKEN "set-basis"
+#define ACTIONNAME SetMpqcParameters
+#define TOKEN "set-mpqc-parameters"
 
 
 // finally the information stored in the ActionTrait specialization
-#define DESCRIPTION "set the name of the gaussian basis set for MPQC"
+#define DESCRIPTION "set the parameters for MPQC"
 #define SHORTFORM "M"

src/Actions/ParserAction/SetMpqcParametersAction.hpp

@@ -1 +1 @@
 /*
- * SetGaussianBasisAction.hpp
+ * SetMpqcParametersAction.hpp
  *
  *  Created on: May 8, 2010
@@ -6 +6 @@
  */
 
-#ifndef SETGAUSSIANBASISACTION_HPP_
-#define SETGAUSSIANBASISACTION_HPP_
+#ifndef SETMPQCPARAMETERSACTION_HPP_
+#define SETMPQCPARAMETERSACTION_HPP_
 
 // include config.h
@@ -17 +17 @@
 #include "Actions/Action.hpp"
 
-#include "SetGaussianBasisAction.def"
+#include "SetMpqcParametersAction.def"
 #include "Action_impl_header.hpp"
 
-#endif /* SETGAUSSIANBASISACTION_HPP_ */
+#endif /* SETMPQCPARAMETERSACTION_HPP_ */

src/Parser/MpqcParser.cpp

@@ -206 +206 @@
 }
 
+MpqcParser_Parameters & MpqcParser::getParams()
+{
+  return params;
+}
+

src/Parser/MpqcParser.hpp

@@ -33 +33 @@
   void save(std::ostream* file, const std::vector<atom *> &atoms);
 
+  /** Getter for parameter set.
+   *
+   * @return reference to parameter class
+   */
+  MpqcParser_Parameters & getParams();
+
 private:
   MpqcParser_Parameters params;

src/Parser/MpqcParser_Parameters.cpp

@@ -126 +126 @@
 {}
 
-std::ostream & operator << (std::ostream& ost, MpqcParser_Parameters &mpqc_params)
-{
+std::ostream & operator << (std::ostream& ost, MpqcParser_Parameters const &_mpqc_params)
+{
+  // this is ugly, but with boost::any to safeguard const-ness is plain impossible
+  MpqcParser_Parameters &mpqc_params = const_cast<MpqcParser_Parameters &>(_mpqc_params);
   std::ostringstream output;
-  output << "Hessian=" << mpqc_params.getString(MpqcParser_Parameters::hessianParam) << ";";
-  output << "savestate=" << mpqc_params.getString(MpqcParser_Parameters::savestateParam) << ";";
-  output << "do_gradient=" << mpqc_params.getString(MpqcParser_Parameters::do_gradientParam) << ";";
-  output << "maxiter=" << mpqc_params.getString(MpqcParser_Parameters::maxiterParam) << ";";
-  output << "memory=" << mpqc_params.getString(MpqcParser_Parameters::memoryParam) << ";";
+  output << "Hessian=" << mpqc_params.getBool(MpqcParser_Parameters::hessianParam) << ";";
+  output << "savestate=" << mpqc_params.getBool(MpqcParser_Parameters::savestateParam) << ";";
+  output << "do_gradient=" << mpqc_params.getBool(MpqcParser_Parameters::do_gradientParam) << ";";
+  output << "maxiter=" << mpqc_params.getInt(MpqcParser_Parameters::maxiterParam) << ";";
+  output << "memory=" << mpqc_params.getInt(MpqcParser_Parameters::memoryParam) << ";";
   output << "stdapprox=" << mpqc_params.getString(MpqcParser_Parameters::stdapproxParam) << ";";
-  output << "nfzc=" << mpqc_params.getString(MpqcParser_Parameters::nfzcParam) << ";";
+  output << "nfzc=" << mpqc_params.getInt(MpqcParser_Parameters::nfzcParam) << ";";
   output << "basis=" << mpqc_params.getString(MpqcParser_Parameters::basisParam) << ";";
   output << "aux_basis=" << mpqc_params.getString(MpqcParser_Parameters::aux_basisParam) << ";";

tests/regression/Makefile.am

@@ -78 +78 @@
         $(srcdir)/Parser/testsuite-parser.at \
         $(srcdir)/Parser/Mpqc/testsuite-parser-mpqc.at \
-        $(srcdir)/Parser/Mpqc-SetBasis/testsuite-parser-mpqc-set-basis.at \
+        $(srcdir)/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at \
         $(srcdir)/Parser/Pcp/testsuite-parser-pcp.at \
         $(srcdir)/Parser/Pdb/testsuite-parser-pdb.at \

tests/regression/Parser/testsuite-parser.at

@@ -2 +2 @@
 
 # set MPQC basis
-m4_include([Parser/Mpqc-SetBasis/testsuite-parser-mpqc-set-basis.at])
+m4_include([Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at])
 
 # parsing mpqc