Changeset 0e894a for src/Parser/FormatParser_common.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/FormatParser_common.cpp (modified) (2 diffs)

src/Parser/FormatParser_common.cpp

@@ -36 +36 @@
 
 #include <iostream>
-
+#include <limits>
+
+#include "CodePatterns/Assert.hpp"
 #include "CodePatterns/Observer/Notification.hpp"
 #include "World.hpp"
@@ -179 +181 @@
   return iter->second;
 }
+
+std::pair<size_t, size_t> FormatParser_common::getMinMaxTrajectories(
+    const std::vector<const atom *> &_atoms) const
+{
+  // 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_common::getMinMaxTrajectories() - not all atoms have same number of trajectories: "
+      +toString(min_trajectories)+" != "+toString(max_trajectories)+".");
+
+  return std::make_pair(min_trajectories, max_trajectories);
+}