Changeset 4d4d33 for src/Parser/TremoloAtomInfoContainer.cpp

Timestamp:

Feb 9, 2011, 5:25:13 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:

acd638

Parents:

1a6bda

git-author:

Frederik Heber <heber@…> (02/09/11 16:18:50)

git-committer:

Frederik Heber <heber@…> (02/09/11 17:25:13)

Message:

Added tremolo's potential file parsing, reported by Daniel Dueck.

TremoloParser cannot interpret Type with HLA2 because it lacks mapping of the
value to an element. Hence, ...

• new Action ParseTremoloPotentialsAction.
• TremoloParser::knownTypes new map to contain: HLA2 -> H, ... map.
• TremoloParser::createKnownTypesByIdentity() creates identity mapping.
• TremoloParser::parseKnownTypes() parses potentials file.

File:

• src/Parser/TremoloAtomInfoContainer.cpp (modified) (6 diffs)

src/Parser/TremoloAtomInfoContainer.cpp

@@ -20 +20 @@
 #include "CodePatterns/MemDebug.hpp"
 
+#include "CodePatterns/toString.hpp"
+
 #include <iostream>
 
@@ -30 +32 @@
   imprData("-"),
   GroupMeasureTypeNo("0"),
+  Type("-"),
   extType("-"),
   name("-"),
@@ -59 +62 @@
     case TremoloKey::GroupMeasureTypeNo :
       GroupMeasureTypeNo = value;
+      break;
+    case TremoloKey::Type :
+      Type = value;
       break;
     case TremoloKey::extType :
@@ -104 +110 @@
 }
 
-std::string TremoloAtomInfoContainer::get(TremoloKey::atomDataKey key) {
+std::string TremoloAtomInfoContainer::get(TremoloKey::atomDataKey key) const
+{
   switch (key) {
     case TremoloKey::F :
@@ -114 +121 @@
     case TremoloKey::GroupMeasureTypeNo :
       return GroupMeasureTypeNo;
+    case TremoloKey::Type :
+      return Type;
     case TremoloKey::extType :
       return extType;
@@ -146 +155 @@
 }
 
+std::ostream& operator<<(std::ostream& out, const TremoloAtomInfoContainer& info)
+{
+  out << info.get(TremoloKey::F) << "\t";
+  out << info.get(TremoloKey::stress) << "\t";
+  out << info.get(TremoloKey::imprData) << "\t";
+  out << info.get(TremoloKey::GroupMeasureTypeNo) << "\t";
+  out << info.get(TremoloKey::Type) << "\t";
+  out << info.get(TremoloKey::extType) << "\t";
+  out << info.get(TremoloKey::name) << "\t";
+  out << info.get(TremoloKey::resName) << "\t";
+  out << info.get(TremoloKey::chainID) << "\t";
+  out << info.get(TremoloKey::resSeq) << "\t";
+  out << info.get(TremoloKey::occupancy) << "\t";
+  out << info.get(TremoloKey::tempFactor) << "\t";
+  out << info.get(TremoloKey::segID) << "\t";
+  out << info.get(TremoloKey::Charge) << "\t";
+  out << info.get(TremoloKey::charge) << "\t";
+  out << info.get(TremoloKey::GrpTypeNo) << "\t";
+  out << info.get(TremoloKey::torsion) << "\t";
+  out << info.neighbors << "\t";
+  out << info.neighbors_processed;
+
+  return out;
+}