Changeset 031e2c6 for src

Timestamp:

Dec 16, 2010, 5:27:54 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, 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:

24f128, dd97a9

Parents:

4c1230

git-author:

Frederik Heber <heber@…> (12/07/10 13:09:39)

git-committer:

Frederik Heber <heber@…> (12/16/10 17:27:54)

Message:

Splitted off classes TremoloKey and TremoloAtomInfoContainer into own modules.

Location:

src/Parser

Files:

• Makefile.am (modified) (2 diffs)
• TremoloAtomInfoContainer.cpp (added)
• TremoloAtomInfoContainer.hpp (added)
• TremoloKey.hpp (added)
• TremoloParser.cpp (modified) (1 diff)
• TremoloParser.hpp (modified) (1 diff)

src/Parser/Makefile.am

@@ -17 +17 @@
   PdbParser.cpp \
   TremoloParser.cpp \
+  TremoloAtomInfoContainer.cpp \
   XyzParser.cpp
 
@@ -28 +29 @@
   PdbKey.hpp \
   PdbParser.hpp \
+  TremoloKey.hpp \
   TremoloParser.hpp \
+  TremoloAtomInfoContainer.hpp \
   XyzParser.hpp
 

src/Parser/TremoloParser.cpp

@@ -427 +427 @@
 }
 
-
-TremoloAtomInfoContainer::TremoloAtomInfoContainer() :
-  F("0"),
-  stress("0"),
-  imprData("-"),
-  GroupMeasureTypeNo("0"),
-  extType("-"),
-  name("-"),
-  resName("-"),
-  chainID("0"),
-  resSeq("0"),
-  occupancy("0"),
-  tempFactor("0"),
-  segID("0"),
-  Charge("0"),
-  charge("0"),
-  GrpTypeNo("0"),
-  torsion("-"),
-  neighbors(vector<int>(0, 5))
-{}
-
-void TremoloAtomInfoContainer::set(TremoloKey::atomDataKey key, string value) {
-  switch (key) {
-    case TremoloKey::F :
-      F = value;
-      break;
-    case TremoloKey::stress :
-      stress = value;
-     break;
-    case TremoloKey::imprData :
-      imprData = value;
-      break;
-    case TremoloKey::GroupMeasureTypeNo :
-      GroupMeasureTypeNo = value;
-      break;
-    case TremoloKey::extType :
-      extType = value;
-      break;
-    case TremoloKey::name :
-      name = value;
-      break;
-    case TremoloKey::resName :
-      resName = value;
-      break;
-    case TremoloKey::chainID :
-      chainID = value;
-      break;
-    case TremoloKey::resSeq :
-      resSeq = value;
-      break;
-    case TremoloKey::occupancy :
-      occupancy = value;
-      break;
-    case TremoloKey::tempFactor :
-      tempFactor = value;
-      break;
-    case TremoloKey::segID :
-      segID = value;
-      break;
-    case TremoloKey::Charge :
-      Charge = value;
-      break;
-    case TremoloKey::charge :
-      charge = value;
-      break;
-    case TremoloKey::GrpTypeNo :
-      GrpTypeNo = value;
-      break;
-    case TremoloKey::torsion :
-      torsion = value;
-      break;
-    default :
-      cout << "Unknown key: " << key << ", value: " << value << endl;
-      break;
-  }
-}
-
-string TremoloAtomInfoContainer::get(TremoloKey::atomDataKey key) {
-  switch (key) {
-    case TremoloKey::F :
-      return F;
-    case TremoloKey::stress :
-      return stress;
-    case TremoloKey::imprData :
-      return imprData;
-    case TremoloKey::GroupMeasureTypeNo :
-      return GroupMeasureTypeNo;
-    case TremoloKey::extType :
-      return extType;
-    case TremoloKey::name :
-      return name;
-    case TremoloKey::resName :
-      return resName;
-    case TremoloKey::chainID :
-      return chainID;
-    case TremoloKey::resSeq :
-      return resSeq;
-    case TremoloKey::occupancy :
-      return occupancy;
-    case TremoloKey::tempFactor :
-      return tempFactor;
-    case TremoloKey::segID :
-      return segID;
-    case TremoloKey::Charge :
-      return Charge;
-    case TremoloKey::charge :
-      return charge;
-    case TremoloKey::GrpTypeNo :
-      return GrpTypeNo;
-    case TremoloKey::torsion :
-      return torsion;
-    default :
-      cout << "Unknown key: " << key << endl;
-      return "";
-  }
-}
-

src/Parser/TremoloParser.hpp

@@ -12 +12 @@
 #include "Parser/FormatParser.hpp"
 
+#include "TremoloKey.hpp"
+#include "TremoloAtomInfoContainer.hpp"
+
 class molecule;
-
-/**
- * Known keys for the ATOMDATA line.
- */
-class TremoloKey {
-public:
-  enum atomDataKey {
-    noKey,
-    x,
-    u,
-    F,
-    stress,
-    Id,
-    neighbors,
-    imprData,
-    GroupMeasureTypeNo,
-    Type,
-    extType,
-    name,
-    resName,
-    chainID,
-    resSeq,
-    occupancy,
-    tempFactor,
-    segID,
-    Charge,
-    charge,
-    GrpTypeNo,
-    torsion
-  };
-};
-
-/**
- * Holds tremolo-specific information which is not store in the atom class.
- */
-class TremoloAtomInfoContainer {
-public:
-  TremoloAtomInfoContainer();
-  void set(TremoloKey::atomDataKey key, std::string value);
-  std::string get(TremoloKey::atomDataKey key);
-  std::string F;
-  std::string stress;
-  std::string imprData;
-  std::string GroupMeasureTypeNo;
-  std::string extType;
-  std::string name;
-  std::string resName;
-  std::string chainID;
-  std::string resSeq;
-  std::string occupancy;
-  std::string tempFactor;
-  std::string segID;
-  std::string Charge;
-  std::string charge;
-  std::string GrpTypeNo;
-  std::string torsion;
-  std::vector<int> neighbors;
-};
 
 /**