Changeset 770ec6


Ignore:
Timestamp:
Jun 13, 2012, 5:39:28 PM (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:
ae1fd1
Parents:
4475b2
git-author:
Michael Ankele <ankele@…> (05/14/12 10:27:02)
git-committer:
Frederik Heber <heber@…> (06/13/12 17:39:28)
Message:

KeyValueValidator implemented.

  • SetParserParameters now receives vector<string> and they are translated to colon-separated values within Action's performCall().
  • TESTFIX: changed regression tests Parser/SetParameters/Mpqc.
  • added new regression tests that checks that --parser-parameters contains at least one argument.
Files:
2 added
7 edited

Legend:

Unmodified
Added
Removed

  • src/Actions/ParserAction/SetParserParametersAction.cpp

    r4475b2 r770ec6  
    2727#include "Actions/ValueStorage.hpp"
    2828
     29#include <algorithm>
    2930#include <iostream>
    3031#include <string>
    … …  
    5051
    5152  // obtain information
    52   std::stringstream newparamstream(params.newparams.get());
     53  std::stringstream newparamstream;
     54  const std::vector< std::string > keyvalues = params.newparams.get();
     55  std::for_each(keyvalues.begin(), keyvalues.end(), newparamstream << boost::lambda::_1 << ";");
    5356  newparamstream >> *parameters;
    5457
    … …  
    7275  ParserTypes type = FormatParserStorage::getInstance().getTypeFromName(state->params.parsername.get());
    7376  FormatParser_Parameters *parser = FormatParserStorage::getInstance().get(type).parameters;
    74   std::stringstream newparamstream(state->params.newparams.get());
     77  std::stringstream newparamstream;
     78  const std::vector< std::string > keyvalues = state->params.newparams.get();
     79  std::for_each(keyvalues.begin(), keyvalues.end(), newparamstream << boost::lambda::_1 << ";");
    7580  newparamstream >> *parser;
    7681

  • src/Actions/ParserAction/SetParserParametersAction.def

    r4475b2 r770ec6  
    77
    88// all includes and forward declarations necessary for non-integral types below
     9#include <vector>
     10#include <string>
    911
    10 
     12#include "Parameters/Validators/STLVectorValidator.hpp"
     13#include "Parameters/Validators/Specific/KeyValueValidator.hpp"
    1114#include "Parameters/Validators/Specific/ParserTypeValidator.hpp"
    12 #include "Parameters/Validators/Specific/KeyValueValidator.hpp"
    1315
    1416// i.e. there is an integer with variable name Z that can be found in
    1517// ValueStorage by the token "Z" -> first column: int, Z, "Z"
    1618// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
    17 #define paramtypes (std::string)(std::string)
     19#define paramtypes (std::string)(std::vector<std::string>)
    1820#define paramtokens ("set-parser-parameters")("parser-parameters")
    1921#define paramdescriptions ("name of the parser to change")("parameter (key = value;)")
    … …  
    2224#define paramvalids \
    2325(ParserTypeValidator())\
    24 (KeyValueValidator())
     26(STLVectorValidator< std::vector<std::string> >(1, 99, KeyValueValidator()))
    2527
    2628#define statetypes (std::string)

  • src/Parameters/Makefile.am

    r4475b2 r770ec6  
    1111        Parameters/Validators/Specific/BoxVectorValidator.cpp \
    1212        Parameters/Validators/Specific/FileSuffixValidator.cpp \
     13        Parameters/Validators/Specific/KeyValueValidator.cpp \
    1314        Parameters/Validators/Specific/RealSpaceMatrixInvertibleValidator.cpp \
    1415        Parameters/Validators/Specific/RealSpaceMatrixSymmetricValidator.cpp \

  • src/Parameters/Validators/Specific/KeyValueValidator.hpp

    r4475b2 r770ec6  
    1717#include <string>
    1818
    19 #include "Parameters/Validators/DummyValidator.hpp"
     19#include "Parameters/Validators/Validator.hpp"
    2020
    2121/** This validator checks whether the given string is a valid key value
    2222 * concatenation of the following pattern "...=...;"
    2323 */
    24 class KeyValueValidator : public DummyValidator<std::string>
    25 {};
     24class KeyValueValidator : public Validator<std::string>
     25{
     26  bool isValid(const std::string & _value) const;
     27  bool operator==(const Validator<std::string> &_instance) const;
     28  Validator< std::string >* clone() const;
     29};
    2630
    2731

  • tests/regression/Makefile.am

    r4475b2 r770ec6  
    127127        $(srcdir)/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at \
    128128        $(srcdir)/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at \
     129        $(srcdir)/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-none.at \
    129130        $(srcdir)/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-theory.at \
    130131        $(srcdir)/Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-reference.at \

  • tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc.at

    r4475b2 r770ec6  
    44AT_KEYWORDS([options mpqc set-mpqc-parameters basis maxiter theory])
    55
    6 AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/testCLHF.in -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis = 4-31G;maxiter=499;theory=CLKS;"], 0, [stdout], [ignore])
     6AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/testCLHF.in -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis = 4-31G" "maxiter=499" "theory=CLKS"], 0, [stdout], [ignore])
    77AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
    88
    … …  
    1414AT_KEYWORDS([options mpqc set-mpqc-parameters basis maxiter theory undo])
    1515
    16 AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/testCLHF.in -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis = 4-31G;maxiter=499;theory=CLKS;" --undo], 0, [stdout], [ignore])
     16AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/testCLHF.in -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis = 4-31G" "maxiter=499" "theory=CLKS" --undo], 0, [stdout], [ignore])
    1717AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
    1818
    … …  
    2323AT_KEYWORDS([options mpqc set-mpqc-parameters basis maxiter theory redo])
    2424
    25 AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/testCLHF.in -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis = 4-31G;maxiter=499;theory=CLKS;" --undo --redo], 0, [stdout], [ignore])
     25AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/testCLHF.in -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis = 4-31G" "maxiter=499" "theory=CLKS" --undo --redo], 0, [stdout], [ignore])
    2626AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
    2727

  • tests/regression/Parser/testsuite-parser.at

    r4475b2 r770ec6  
    1010# set mpqc basis, theory and maxiter
    1111m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc.at])
     12m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-none.at])
    1213m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at])
    1314m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at])
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