source: tests/regression/Molecules/SaveTemperature/post/test.ekin@ b839fb

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Last change on this file since b839fb was 6a465e, checked in by Frederik Heber <heber@…>, 14 years ago

Rewrote LoadMolecule() for PcpParser.

  • LoadMolecule() rewritten as only because of getter/setter introduction the PcpParser did not work properly anymore. Used boost::tokenizer for parsing all Ion_Type stuff.
  • TESTFIX: Molecules/SaveTemperature - has been buggy since a long time! LoadMolecule() did the messed up sequence of Ion_Type right only for the first step not for all subsequent steps. Hence, we lacked the velocities of all non-hydrogen atoms and obtained a different (wrong) temperature.
  • TESTFIX: ParserPcpUnitTest made first atom at (1,0,0) instead of (0,0,0) as this rather shows up parsing errors than zero vector which is default value.
  • Property mode set to 100644
File size: 88 bytes
Line 
1# Step Temperature [K] Temperature [a.u.]
20 139247 0.44097
31 139247 0.44097
42 0 0
53 0 0
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