Changeset d5b90b for src

Timestamp:

Mar 18, 2013, 2:46:12 PM (12 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:

5589e7e

Parents:

15463a

git-author:

Frederik Heber <heber@…> (02/26/13 16:31:48)

git-committer:

Frederik Heber <heber@…> (03/18/13 14:46:12)

Message:

FIX: XyzParser had lacking precision beyond coordinates of 100000.

• made the coordinates be written via a printCoordinate() function for XyzParser, too. Beyond 1000 we write with fixed 3 digit precision.
• added regression test on printing coordinates with large components.

Location:

src/Parser

Files:

• XyzParser.cpp (modified) (2 diffs)
• XyzParser.hpp (modified) (1 diff)

src/Parser/XyzParser.cpp

@@ -149 +149 @@
 }
 
+const std::string FormatParser< xyz >::printCoordinate(const double value)
+{
+  std::stringstream position;
+  if (fabs(value) > 1000) // enforce precision for large components
+    position << std::fixed << std::setprecision(3) << value; 
+  else
+    position << value; 
+  return position.str();
+}
+
 /**
  * Saves the \a atoms into as a XYZ file.
@@ -196 +206 @@
 
     for(vector<atom*>::const_iterator it = atoms.begin(); it != atoms.end(); it++) {
-      *file << noshowpoint << (*it)->getType()->getSymbol();
-      *file << "\t" << (*it)->atStep(0, step);
-      *file << "\t" << (*it)->atStep(1, step);
-      *file << "\t" << (*it)->atStep(2, step);
+      *file << (*it)->getType()->getSymbol();
+      *file << "\t" << printCoordinate((*it)->atStep(0, step));
+      *file << "\t" << printCoordinate((*it)->atStep(1, step));
+      *file << "\t" << printCoordinate((*it)->atStep(2, step));
       *file << endl;
     }

src/Parser/XyzParser.hpp

@@ -48 +48 @@
 
 private:
+  static const std::string printCoordinate(const double value);
+
+private:
   std::string comment;
 };