Changeset 0e894a for src/Parser/XyzParser.cpp

Timestamp:

Jul 12, 2017, 7:10:07 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Action_Thermostats, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, AutomationFragmentation_failures, Candidate_v1.6.1, ChemicalSpaceEvaluator, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, Fix_Verbose_Codepatterns, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, Gui_displays_atomic_force_velocity, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, PythonUI_with_named_parameters, Recreated_GuiChecks, StoppableMakroAction, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps

Children:

33af20

Parents:

220d2c

git-author:

Frederik Heber <frederik.heber@…> (06/17/17 23:09:19)

git-committer:

Frederik Heber <frederik.heber@…> (07/12/17 19:10:07)

Message:

Extracted getMinMaxTrajectories() into FormatParser_common.

File:

• src/Parser/XyzParser.cpp (modified) (1 diff)

src/Parser/XyzParser.cpp

@@ -169 +169 @@
 
   // get max and min trajectories
-  size_t min_trajectories = std::numeric_limits<size_t>::max();
-  size_t max_trajectories = std::numeric_limits<size_t>::min();
-  for (std::vector<const atom *>::const_iterator iter = atoms.begin();
-      iter != atoms.end();
-      ++iter) {
-    if (max_trajectories < (*iter)->getTrajectorySize())
-      max_trajectories = (*iter)->getTrajectorySize();
-    if (min_trajectories > (*iter)->getTrajectorySize())
-      min_trajectories = (*iter)->getTrajectorySize();
-  }
-  // 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.");
+  std::pair<size_t, size_t> minmax_trajectories =
+      getMinMaxTrajectories(atoms);
+  LOG(2, "INFO: There are " << minmax_trajectories.second << " steps to save.");
 
   // always store at least one step
-  for (size_t step = 0; (step < max_trajectories) || (step == 0); ++step) {
+  for (size_t step = 0; (step < minmax_trajectories.second) || (step == 0); ++step) {
     if (step != 0)
       *file << "\n";