Changeset efc80e for src/Parser/TremoloParser.hpp

Timestamp:

Jul 3, 2017, 3:07:28 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_oldresults, IndependentFragmentGrids_IntegrationTest

Children:

ef8667

Parents:

95b64f

git-author:

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

git-committer:

Frederik Heber <frederik.heber@…> (07/03/17 15:07:28)

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);