Changeset 220d2c for src/Parser/TremoloParser.hpp

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:

0e894a

Parents:

95b64f

git-author:

Frederik Heber <frederik.heber@…> (06/17/17 21:31:42)

git-committer:

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

Message:

TremoloParser::load() can deal with multiple time steps.

• TESTS: Added regression test case.
• ATOMDATA needs to be the same. Check by regression test case.
• TESTS: set to XFAIL for the moment due to missing save() implementation for multiple time steps.

File:

• src/Parser/TremoloParser.hpp (modified) (1 diff)

src/Parser/TremoloParser.hpp

@@ -80 +80 @@
   typedef std::vector<std::string> usedFields_t;
 
-  void readAtomDataLine(const std::string &line, molecule *newmol);
+  void readAtomDataLine(
+      const std::string &line,
+      molecule *newmol,
+      const size_t _timestep,
+      atom *&_addedatoms);
   void parseAtomDataKeysLine(const std::string &line, const int offset, usedFields_t &fields);
   static bool testParseAtomDataKeysLine(const std::string &line);