Changeset 360c8b for src/Parser/FormatParserStorage.cpp

Timestamp:

Oct 20, 2011, 10:42:16 PM (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, 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:

f94953

Parents:

fa9d1d (diff), 752bb4 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

git-author:

Frederik Heber <heber@…> (10/20/11 22:40:59)

git-committer:

Frederik Heber <heber@…> (10/20/11 22:42:16)

Message:

Merge branch 'Adding_Psi3Parser' into stable

Conflicts:

src/Parser/FormatParser.hpp
src/Parser/unittests/ParserTremoloUnitTest.cpp

Issues:

• Element and periodentafel have been moved to folder src/Element.

File:

• src/Parser/FormatParserStorage.cpp (modified) (8 diffs)

src/Parser/FormatParserStorage.cpp

@@ -23 +23 @@
 #include <fstream>
 
-#include "Parser/FormatParserStorage.hpp"
-
+#include <boost/preprocessor/iteration/local.hpp>
+
+#include "CodePatterns/Assert.hpp"
 #include "CodePatterns/Log.hpp"
-#include "CodePatterns/Verbose.hpp"
-
-#include "CodePatterns/Assert.hpp"
 
 #include "molecule.hpp"
+#include "FormatParserStorage.hpp"
+#include "ParserTypes.hpp"
+
+#include "MpqcParser.hpp"
+#include "PcpParser.hpp"
+#include "PdbParser.hpp"
+#include "Psi3Parser.hpp"
+#include "TremoloParser.hpp"
+#include "XyzParser.hpp"
 
 #include "CodePatterns/Singleton_impl.hpp"
 
-/** Increment operator for the enumeration ParserTypes to allow loops.
- * \param &type value
- * \return value incremented by one
- */
-ParserTypes &operator++(ParserTypes &type)
-{
-  return type = ParserTypes(type+1);
-}
 
 /** Constructor of class FormatParserStorage.
@@ -51 +50 @@
   ParserPresent.resize(ParserTypes_end, false);
 
-  ParserNames[mpqc] = "mpqc";
-  ParserNames[pcp] = "pcp";
-  ParserNames[pdb] = "pdb";
-  ParserNames[tremolo] = "tremolo";
-  ParserNames[xyz] = "xyz";
-
-  for (std::map<ParserTypes, std::string>::const_iterator it = ParserNames.begin(); it != ParserNames.end(); ++it)
-    ParserLookupNames.insert(pair<std::string, ParserTypes>(it->second,it->first) );
-
-  ParserSuffixes[mpqc] = "in";
-  ParserSuffixes[pcp] = "conf";
-  ParserSuffixes[pdb] = "pdb";
-  ParserSuffixes[tremolo] = "data";
-  ParserSuffixes[xyz] = "xyz";
-
-  for (std::map<ParserTypes, std::string>::const_iterator it = ParserSuffixes.begin(); it != ParserSuffixes.end(); ++it)
-    ParserLookupSuffixes.insert(pair<std::string, ParserTypes>(it->second,it->first) );
-
-  ParserAddFunction[mpqc] = &FormatParserStorage::addMpqc;
-  ParserAddFunction[pcp] = &FormatParserStorage::addPcp;
-  ParserAddFunction[pdb] = &FormatParserStorage::addPdb;
-  ParserAddFunction[tremolo] = &FormatParserStorage::addTremolo;
-  ParserAddFunction[xyz] = &FormatParserStorage::addXyz;
+#include "ParserTypes.def"
+
+#define insert_print(z,n,seq,map, before, after) \
+   map .insert( std::make_pair(  \
+     BOOST_PP_SEQ_ELEM(n, seq) \
+     , before < \
+       BOOST_PP_SEQ_ELEM(n, seq) \
+       > after \
+     ) );
+  
+#define insert_invert_print(z,n,seq,map, before, after) \
+   map .insert( std::make_pair( before < \
+   BOOST_PP_SEQ_ELEM(n, seq) \
+   > after, \
+   BOOST_PP_SEQ_ELEM(n, seq) \
+  ) );
+
+  // fill ParserNames
+#if defined ParserTypes_END // do we have parameters at all?
+#define BOOST_PP_LOCAL_MACRO(n) insert_print(~, n, PARSERSEQUENCE, ParserNames, FormatParserTrait, ::name)
+#define BOOST_PP_LOCAL_LIMITS  (0, ParserTypes_END-1)
+#include BOOST_PP_LOCAL_ITERATE()
+#endif
+
+  // fill ParserLookupNames
+#if defined ParserTypes_END // do we have parameters at all?
+#define BOOST_PP_LOCAL_MACRO(n) insert_invert_print(~, n, PARSERSEQUENCE, ParserLookupNames, FormatParserTrait, ::name)
+#define BOOST_PP_LOCAL_LIMITS  (0, ParserTypes_END-1)
+#include BOOST_PP_LOCAL_ITERATE()
+#endif
+
+  // fill ParserSuffixes
+#if defined ParserTypes_END // do we have parameters at all?
+#define BOOST_PP_LOCAL_MACRO(n) insert_print(~, n, PARSERSEQUENCE, ParserSuffixes, FormatParserTrait, ::suffix)
+#define BOOST_PP_LOCAL_LIMITS  (0, ParserTypes_END-1)
+#include BOOST_PP_LOCAL_ITERATE()
+#endif
+
+  // fill ParserLookupSuffixes
+#if defined ParserTypes_END // do we have parameters at all?
+#define BOOST_PP_LOCAL_MACRO(n) insert_invert_print(~, n, PARSERSEQUENCE, ParserLookupSuffixes, FormatParserTrait, ::suffix)
+#define BOOST_PP_LOCAL_LIMITS  (0, ParserTypes_END-1)
+#include BOOST_PP_LOCAL_ITERATE()
+#endif
+
+  // fill ParserAddFunction
+#if defined ParserTypes_END // do we have parameters at all?
+#define BOOST_PP_LOCAL_MACRO(n) insert_print(~, n, PARSERSEQUENCE, ParserAddFunction, &FormatParserStorage::addParser, )
+#define BOOST_PP_LOCAL_LIMITS  (0, ParserTypes_END-1)
+#include BOOST_PP_LOCAL_ITERATE()
+#endif
+
+#undef insert_print
+#undef insert_invert_print
+#include "ParserTypes.undef"
+
+  //std::cout << "ParserNames:" << std::endl << ParserNames << std::endl;
+  //std::cout << "ParserSuffixes:" << std::endl << ParserSuffixes << std::endl;
+  //std::cout << "ParserLookupNames:" << std::endl << ParserLookupNames << std::endl;
+  //std::cout << "ParserLookupSuffixes:" << std::endl << ParserLookupSuffixes << std::endl;
+  //std::cout << "ParserAddFunction:" << std::endl << ParserAddFunction << std::endl;
+
 }
 
@@ -114 +152 @@
 
 
-/** Adds an MpqcParser to the storage.
- */
-void FormatParserStorage::addMpqc()
-{
-  if (!ParserPresent[mpqc]) {
-    ParserList[mpqc] = dynamic_cast<FormatParser *>(new MpqcParser);
-    ParserPresent[mpqc] = true;
-  }
-  else
-    DoeLog(2) && (eLog() << Verbose(2) << "Parser mpqc is already present." << endl
-        << "Note that you don't need to add '-o mpqc' if the input file is of type mpqc." << endl);
-}
-
-
-/** Adds an PcpParser to the storage.
- */
-void FormatParserStorage::addPcp()
-{
-  if (!ParserPresent[pcp]) {
-    ParserList[pcp] = new PcpParser();
-    ParserPresent[pcp] = true;
-  } else
-    DoeLog(2) && (eLog() << Verbose(2) << "Parser pcp is already present." << endl
-        << "Note that you don't need to add '-o pcp' if the input file is of type pcp." << endl);
-}
-
-
-/** Adds an PdbParser to the storage.
- */
-void FormatParserStorage::addPdb()
-{
-  if (!ParserPresent[pdb]) {
-    ParserList[pdb] = new PdbParser();
-    ParserPresent[pdb] = true;
-  } else
-    DoeLog(2) && (eLog() << Verbose(2) << "Parser pdb is already present." << endl
-        << "Note that you don't need to add '-o pdb' if the input file is of type pdb." << endl);
-}
-
-
-/** Adds an TremoloParser to the storage.
- */
-void FormatParserStorage::addTremolo()
-{
-  if (!ParserPresent[tremolo]) {
-    ParserList[tremolo] = new TremoloParser();
-    ParserPresent[tremolo] = true;
-  } else
-    DoeLog(2) && (eLog() << Verbose(2) << "Parser tremolo is already present." << endl
-        << "Note that you don't need to add '-o tremolo' if the input file is of type tremolo." << endl);
-}
-
-
-/** Adds an XyzParser to the storage.
- */
-void FormatParserStorage::addXyz()
-{
-  if (!ParserPresent[xyz]) {
-    ParserList[xyz] = new XyzParser();
-    ParserPresent[xyz] = true;
-  } else
-    DoeLog(2) && (eLog() << Verbose(2) << "Parser xyz is already present." << endl
-        << "Note that you don't need to add '-o xyz' if the input file is of type xyz." << endl);
-}
-
 ParserTypes FormatParserStorage::getTypeFromName(std::string type)
 {
@@ -201 +174 @@
   if (ptype != ParserTypes_end) {
     if (ParserAddFunction.find(ptype) != ParserAddFunction.end()) {
-      DoLog(0) && (Log() << Verbose(0) << "Adding " << ParserNames[ptype] << " type to output." << endl);
+      LOG(0, "STATUS: Adding " << ParserNames[ptype] << " type to output.");
       (getInstance().*(ParserAddFunction[ptype]))(); // we still need an object to work on ...
       return true;
     } else {
-      DoeLog(1) && (eLog() << Verbose(1) << "No parser to add for this known type " << ParserNames[ptype] << ", not implemented?" << endl);
+      ELOG(1, "No parser to add for this known type " << ParserNames[ptype] << ", not implemented?");
       return false;
     }
@@ -215 +188 @@
 bool FormatParserStorage::add(std::string type)
 {
-  return add(getTypeFromName(type));
+  enum ParserTypes Ptype = getTypeFromName(type);
+  return add(Ptype);
 }
 
@@ -226 +200 @@
 bool FormatParserStorage::load(std::istream &input, std::string suffix)
 {
-  if (suffix == ParserSuffixes[mpqc]) {
-    getMpqc().load(&input);
-  } else if (suffix == ParserSuffixes[pcp]) {
-    getPcp().load(&input);
-  } else if (suffix == ParserSuffixes[pdb]) {
-    getPdb().load(&input);
-  } else if (suffix == ParserSuffixes[tremolo]) {
-    getTremolo().load(&input);
-  } else if (suffix == ParserSuffixes[xyz]) {
-    getXyz().load(&input);
-  } else {
-    DoeLog(1) && (eLog() << Verbose(1) << "Unknown suffix " << suffix << " to for FormatParserStorage::get()." << endl);
+  enum ParserTypes type = getTypeFromSuffix(suffix);
+  if (type != ParserTypes_end)
+    get(type).load(&input);
+  else
     return false;
-  }
   return true;
 }
@@ -302 +267 @@
 bool FormatParserStorage::save(std::ostream &output, std::string suffix, const std::vector<atom *> &atoms)
 {
-  if (suffix == ParserSuffixes[mpqc]) {
-    getMpqc().save(&output, atoms);
-  } else if (suffix == ParserSuffixes[pcp]) {
-    getPcp().save(&output, atoms);
-  } else if (suffix == ParserSuffixes[pdb]) {
-    getPdb().save(&output, atoms);
-  } else if (suffix == ParserSuffixes[tremolo]) {
-    getTremolo().save(&output, atoms);
-  } else if (suffix == ParserSuffixes[xyz]) {
-    getXyz().save(&output, atoms);
-  } else {
-    DoeLog(1) && (eLog() << Verbose(1) << "Unknown suffix " << suffix << " to for FormatParserStorage::put()." << endl);
+  enum ParserTypes type = getTypeFromSuffix(suffix);
+  if (type != ParserTypes_end)
+    get(type).save(&output, atoms);
+  else
     return false;
-  }
   return true;
-}
-
-/** Returns reference to the output MpqcParser, adds if not present.
- * \return reference to the output MpqcParser
- */
-MpqcParser &FormatParserStorage::getMpqc()
-{
-  if (!ParserPresent[mpqc])
-    addMpqc();
-  return dynamic_cast<MpqcParser &>(*ParserList[mpqc]);
-}
-
-/** Returns reference to the output PcpParser, adds if not present.
- * \return reference to the output PcpParser
- */
-PcpParser &FormatParserStorage::getPcp()
-{
-  if (!ParserPresent[pcp])
-    addPcp();
-  return dynamic_cast<PcpParser &>(*ParserList[pcp]);
-}
-
-/** Returns reference to the output PdbParser, adds if not present.
- * \return reference to the output PdbParser
- */
-PdbParser &FormatParserStorage::getPdb()
-{
-  if (!ParserPresent[pdb])
-    addPdb();
-  return dynamic_cast<PdbParser &>(*ParserList[pdb]);
-}
-
-/** Returns reference to the output TremoloParser, adds if not present.
- * \return reference to the output TremoloParser
- */
-TremoloParser &FormatParserStorage::getTremolo()
-{
-  if (!ParserPresent[tremolo])
-    addTremolo();
-  return dynamic_cast<TremoloParser &>(*ParserList[tremolo]);
-}
-
-/** Returns reference to the output XyzParser, adds if not present.
- * \return reference to the output XyzParser
- */
-XyzParser &FormatParserStorage::getXyz()
-{
-  if (!ParserPresent[xyz])
-    addXyz();
-  return dynamic_cast<XyzParser &>(*ParserList[xyz]);
 }
 
@@ -373 +279 @@
  * \return reference to the output FormatParser with desired type
  */
-FormatParser &FormatParserStorage::get(ParserTypes _type)
+FormatParserInterface &FormatParserStorage::get(ParserTypes _type)
 {
   if (!ParserPresent[_type]) {