Changeset c2808e

Timestamp:

Nov 3, 2011, 7:44:02 PM (13 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:

262ecc

Parents:

ab26c3

git-author:

Frederik Heber <heber@…> (10/28/11 10:04:40)

git-committer:

Frederik Heber <heber@…> (11/03/11 19:44:02)

Message:

FormatParser< xyz >::save() now uses numeric_limits<size_t>.

Location:

src/Parser

Files:

• ChangeTracker.cpp (modified) (1 diff)
• XyzParser.cpp (modified) (3 diffs)

src/Parser/ChangeTracker.cpp ¶

@@ -63 +63 @@
  */
 void ChangeTracker::saveStatus() {
-  LOG(0, "Saving changes.");
   if (hasChanged()) {
+    LOG(0, "Saving changes.");
     notifyAll();
   }

src/Parser/XyzParser.cpp ¶

@@ -20 +20 @@
 #include "CodePatterns/MemDebug.hpp"
 
+#include <limits>
 #include <vector>
 
@@ -142 +143 @@
 
   // get max and min trajectories
-  unsigned int min_trajectories = 1;
-  unsigned int max_trajectories = 1;
+  size_t min_trajectories = std::numeric_limits<size_t>::max();
+  size_t max_trajectories = std::numeric_limits<size_t>::min();
   for (std::vector<atom *>::const_iterator iter = atoms.begin();
       iter != atoms.end();
@@ -149 +150 @@
     if (max_trajectories < (*iter)->getTrajectorySize())
       max_trajectories = (*iter)->getTrajectorySize();
-    if ((min_trajectories > (*iter)->getTrajectorySize())
-        && (max_trajectories > (*iter)->getTrajectorySize()))
+    if (min_trajectories > (*iter)->getTrajectorySize())
       min_trajectories = (*iter)->getTrajectorySize();
   }
-  ASSERT((min_trajectories == max_trajectories) || (min_trajectories == 1),
-      "FormatParser< xyz >::save() - not all atoms have same number of trajectories.");
-  LOG(2, "INFO: There are " << max_trajectories << " to save.");
+  // no atoms? Then, they all have same amount
+  if (atoms.size() == 0)
+    min_trajectories = max_trajectories = 1;
+  ASSERT(min_trajectories == max_trajectories,
+      "FormatParser< xyz >::save() - not all atoms have same number of trajectories: "
+      +toString(min_trajectories)+" != "+toString(max_trajectories)+".");
+  LOG(2, "INFO: There are " << max_trajectories << " steps to save.");
 
-  for (unsigned int step = 0; step < max_trajectories; ++step) {
+  // always store at least one step
+  for (size_t step = 0; (step < max_trajectories) || (step == 0); ++step) {
     if (step != 0)
       *file << "\n";