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base repository: cdk/cdk
base: 15ecad171904
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head repository: cdk/cdk
compare: 49488887c8a0
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  • 7 commits
  • 5 files changed
  • 1 contributor

Commits on Mar 24, 2013

  1. corrected caught exception, this exception changed in commit: 1ef89fb

    Change-Id: Ie2c37ad62fc07ab83d37f83a16391d4ba9442318
    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    johnmay authored and egonw committed Mar 24, 2013
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  2. when IMolecule was removed (27c6f7d) this conditional was broken. ICr…

    …ystal was not a subclass of IMolecule but it is a subclass of IAtomContainer and so the first condition will match and writeCrystal is never called.
    
    Change-Id: I689200fd52f95b702fae3170572e73431755b61c
    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    johnmay authored and egonw committed Mar 24, 2013
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  3. using array list instead of vector

    Change-Id: Ib3193fbbbc0d2d67d3147a68c98036362c39ce96
    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    johnmay authored and egonw committed Mar 24, 2013
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  4. removed settable input stream, this could be reintroduced but should …

    …be done via a constructor. the configFile path was corrected and renamed, several small tidy ups to the loading code
    
    Change-Id: Ic46f42fefd41cc7e618b7601b455e3c93a4a0a0b
    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    johnmay authored and egonw committed Mar 24, 2013
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  5. moved configuration of MM2 into a single (previously broken) method -…

    … resolves unit test in error
    
    Change-Id: Iddefa7eb19f27062d3537645c2b2755c17faa7fb
    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    johnmay authored and egonw committed Mar 24, 2013
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  6. grouping location fields and correcting value (leading slash)

    Change-Id: I6be03972ca3163f10fd044bf1e5c931a1b68d736
    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    johnmay authored and egonw committed Mar 24, 2013
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  7. removing stdout

    Change-Id: I48d2443a03616c8b993853405f7652b4e5d79129
    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    johnmay authored and egonw committed Mar 24, 2013
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