Changeset 3e383d for src/Parser

Timestamp:

Feb 24, 2011, 8:20:57 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:

48801a

Parents:

b0a2e3

git-author:

Frederik Heber <heber@…> (02/24/11 14:34:43)

git-committer:

Frederik Heber <heber@…> (02/24/11 20:20:57)

Message:

Removed PdbKey::timestep from PdbAtomInfoContainer as readNeighbors,readAtomDataLine are with step now.

Location:

src/Parser

Files:

• PdbAtomInfoContainer.cpp (modified) (6 diffs)
• PdbAtomInfoContainer.hpp (modified) (1 diff)
• PdbKey.hpp (modified) (1 diff)

src/Parser/PdbAtomInfoContainer.cpp

@@ -42 +42 @@
   tempFactor(0.),
   element(""),
-  charge(0),
-  timestep(0)
+  charge(0)
 {
   if (!knownDataKeys_Filled)
@@ -69 +68 @@
   knownDataKeys[PdbKey::element] = "element";
   knownDataKeys[PdbKey::charge] = "charge";
-  knownDataKeys[PdbKey::timestep] = "timestep";
   knownDataKeys_Filled = true;
 }
@@ -126 +124 @@
     case PdbKey::charge :
       ScanKey(charge, value);
-      break;
-    case PdbKey::timestep :
-      ScanKey(timestep, value);
       break;
     default :
@@ -170 +165 @@
     case PdbKey::charge :
       return toString(charge);
-    case PdbKey::timestep :
-      return toString(timestep);
     default :
       std::cout << "Unknown key: " << key << std::endl;
@@ -188 +181 @@
     case PdbKey::charge :
       return charge;
-    case PdbKey::timestep :
-      return timestep;
     default :
       std::cout << "Unknown key or not presentable as int: " << key << std::endl;
@@ -243 +234 @@
   ost << m.getDataKey(PdbKey::element) << "(" << m.get<std::string>(PdbKey::element) <<") ";
   ost << m.getDataKey(PdbKey::charge) << "(" << m.get<std::string>(PdbKey::charge) <<") ";
-  ost << m.getDataKey(PdbKey::timestep) << "(" << m.get<std::string>(PdbKey::timestep) <<") ";
   return ost;
 }

src/Parser/PdbAtomInfoContainer.hpp

@@ -87 +87 @@
   std::string element;
   int charge;
-  size_t timestep;
 };
 

src/Parser/PdbKey.hpp

@@ -38 +38 @@
     tempFactor,
     element,
-    charge,
-    timestep
+    charge
   };
 };