Changeset 0e894a for src/Parser/PdbParser.cpp

Timestamp:

Jul 12, 2017, 7:10:07 PM (7 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/PdbParser.cpp (modified) (2 diffs)

src/Parser/PdbParser.cpp

@@ -198 +198 @@
 
   // check for maximum number of time steps
-  size_t max_timesteps = 0;
-  for (vector<const atom *>::const_iterator atomIt = AtomList.begin();
-      atomIt != AtomList.end(); atomIt++) {
-    const atom * _atom = *atomIt;
-    LOG(4, "INFO: Atom " << _atom->getName() << " "
-        << *dynamic_cast<const AtomInfo *>(_atom) << ".");
-    if (_atom->getTrajectorySize() > max_timesteps)
-      max_timesteps = _atom->getTrajectorySize();
-  }
-  LOG(2,"INFO: Found a maximum of " << max_timesteps << " time steps to store.");
+  std::pair<size_t, size_t> minmax_trajectories =
+      getMinMaxTrajectories(AtomList);
+  LOG(2, "INFO: There are " << minmax_trajectories.second << " steps to save.");
 
   // re-distribute serials
@@ -222 +215 @@
 
   // store all time steps (always do first step)
-  for (size_t step = 0; (step == 0) || (step < max_timesteps); ++step) {
+  for (size_t step = 0; (step == 0) || (step < minmax_trajectories.second); ++step) {
     {
       // add initial remark