Changeset 41d023 for src

Timestamp:

Oct 31, 2011, 11:16:17 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:

e5ece4

Parents:

07a47e

git-author:

Frederik Heber <heber@…> (10/26/11 16:22:33)

git-committer:

Frederik Heber <heber@…> (10/31/11 11:16:17)

Message:

Renamed SetMpqcParametersAction to SetParserParametersAction and generalized.

• now we may set the parameters of basically any parser, so far it's probably just mpqc and pis3.
• changed operator<<(FormatParser_Parameters): no output when value is empty string.
• changed operator>>(FormatParser_Parameters): Asserts were not really making sure that value_iter and param_iter were readible.
• Added regression test on setting psi3 parameters (wfn).

Location:

src

Files:

• Actions/Makefile.am (modified) (1 diff)
• Actions/ParserAction/SetMpqcParametersAction.cpp (deleted)
• Actions/ParserAction/SetParserParametersAction.cpp (added)
• Actions/ParserAction/SetParserParametersAction.def (moved) (moved from src/Actions/ParserAction/SetMpqcParametersAction.def ) (3 diffs)
• Actions/ParserAction/SetParserParametersAction.hpp (moved) (moved from src/Actions/ParserAction/SetMpqcParametersAction.hpp ) (3 diffs)
• Parser/FormatParser_Parameters.cpp (modified) (2 diffs)

src/Actions/Makefile.am

@@ -229 +229 @@
 PARSERACTIONSOURCE = \
   Actions/ParserAction/ParseTremoloPotentialsAction.cpp \
-  Actions/ParserAction/SetMpqcParametersAction.cpp \
+  Actions/ParserAction/SetParserParametersAction.cpp \
   Actions/ParserAction/SetOutputFormatsAction.cpp \
   Actions/ParserAction/SetTremoloAtomdataAction.cpp
 PARSERACTIONHEADER = \
   Actions/ParserAction/ParseTremoloPotentialsAction.hpp \
-  Actions/ParserAction/SetMpqcParametersAction.hpp \
+  Actions/ParserAction/SetParserParametersAction.hpp \
   Actions/ParserAction/SetOutputFormatsAction.hpp \
   Actions/ParserAction/SetTremoloAtomdataAction.hpp
 PARSERACTIONDEFS = \
   Actions/ParserAction/ParseTremoloPotentialsAction.def \
-  Actions/ParserAction/SetMpqcParametersAction.def \
+  Actions/ParserAction/SetParserParametersAction.def \
   Actions/ParserAction/SetOutputFormatsAction.def \
   Actions/ParserAction/SetTremoloAtomdataAction.def

src/Actions/ParserAction/SetParserParametersAction.def

@@ -1 +1 @@
 /*
- * SetMpqcParametersAction.def
+ * SetParserParametersAction.def
  *
  *  Created on: Aug 26, 2010
@@ -12 +12 @@
 // ValueStorage by the token "Z" -> first column: int, Z, "Z"
 // "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
-#define paramtypes (std::string)
-#define paramtokens ("set-mpqc-parameters")
-#define paramdescriptions ("parameter (key = value;) assignment for MPQC")
-#undef paramdefaults
-#define paramreferences (newparams)
+#define paramtypes (std::string)(std::string)
+#define paramtokens ("set-parser-parameters")("parser-parameters")
+#define paramdescriptions ("name of the parser to change")("parameter (key = value;)")
+#define paramdefaults (NODEFAULT)(NODEFAULT)
+#define paramreferences (parsername)(newparams)
 
 #define statetypes (std::string)
@@ -25 +25 @@
 #define MENUNAME "parser"
 #define MENUPOSITION 11
-#define ACTIONNAME SetMpqcParameters
-#define TOKEN "set-mpqc-parameters"
+#define ACTIONNAME SetParserParameters
+#define TOKEN "set-parser-parameters"
 
 
 // finally the information stored in the ActionTrait specialization
-#define DESCRIPTION "set the parameters for MPQC"
+#define DESCRIPTION "set the parameters for a given parser"
 #define SHORTFORM "M"

src/Actions/ParserAction/SetParserParametersAction.hpp

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

src/Parser/FormatParser_Parameters.cpp

@@ -129 +129 @@
       iter != params.storage->getEndIter();
       ++iter)
-    output << iter->first
-           <<  "=" << iter->second->get() << ";";
+    if (!iter->second->get().empty())
+      output << iter->first <<  "=" << iter->second->get() << ";";
   ost << output.str();
   return ost;
@@ -160 +160 @@
     if (paramtokens.begin() != paramtokens.end()) {
       tokenizer::iterator tok_paramiter = paramtokens.begin();
+      ASSERT(tok_paramiter != paramtokens.end(),
+          "operator<< on FormatParser_Parameters - missing value before ' =' in token "+*tok_iter+"!");
       tokenizer::iterator tok_valueiter = tok_paramiter;
       tokenizer::iterator tok_checkiter = ++tok_valueiter;
-      ++tok_checkiter;
-      LOG(3, "INFO: key is '" << *tok_paramiter << "', value is '" << *tok_valueiter << "'.");
-      // TODO: throw exception instead of ASSERT
-      ASSERT(tok_paramiter != paramtokens.end(),
-          "operator<< on FormatParser_Parameters - missing value before ' =' in token "+*tok_iter+"!");
       ASSERT(tok_valueiter != paramtokens.end(),
           "operator<< on FormatParser_Parameters - missing value after ' =' in token "+*tok_iter+"!");
+      ++tok_checkiter;
       ASSERT(tok_checkiter == paramtokens.end(),
           "operator<< on FormatParser_Parameters - still more tokens after ' =' in token "+*tok_iter+":"
           +*tok_checkiter+"!");
+      LOG(3, "INFO: key is '" << *tok_paramiter << "', value is '" << *tok_valueiter << "'.");
+      // TODO: throw exception instead of ASSERT
       std::string key(*tok_paramiter);
       std::string value(*tok_valueiter);