[Cdk-commits] [cdk/cdk] 6c62a8: Updated isotope to have proper equals and hashCode...

[<no...@gi...>]

Branch: refs/heads/226-14x-mf
Home:   http://github.com/cdk/cdk

Commit: 6c62a84862425f56d52d02c83aba3303a54629ae
    http://github.com/cdk/cdk/commit/6c62a84862425f56d52d02c83aba3303a54629ae
Author: Rajarshi Guha <raj...@gm...>
Date:   2010-10-17 (Sun, 17 Oct 2010)

Changed paths:
  M src/main/org/openscience/cdk/Isotope.java
  M src/main/org/openscience/cdk/formula/MolecularFormula.java
  M src/main/org/openscience/cdk/tools/manipulator/MolecularFormulaManipulator.java
  M src/test/org/openscience/cdk/IsotopeTest.java

Log Message:
-----------
Updated isotope to have proper equals and hashCode methods


Commit: dc31f745b88322271262cc0dc6024aa12debe42b
    http://github.com/cdk/cdk/commit/dc31f745b88322271262cc0dc6024aa12debe42b
Author: Rajarshi Guha <raj...@gm...>
Date:   2010-10-17 (Sun, 17 Oct 2010)

Changed paths:
  M src/main/org/openscience/cdk/formula/MolecularFormula.java
  M src/test/org/openscience/cdk/formula/MolecularFormulaTest.java

Log Message:
-----------
Updated molecular formula to use the new equals method from Isotope. This methods checks for equality of two instances using symbol, mass num, exact mass and natural abundance


Commit: 456d4033d3fe7b02db956e7e2267a76bbd1d7a5c
    http://github.com/cdk/cdk/commit/456d4033d3fe7b02db956e7e2267a76bbd1d7a5c
Author: Rajarshi Guha <raj...@gm...>
Date:   2010-10-17 (Sun, 17 Oct 2010)

Changed paths:
  M src/main/org/openscience/cdk/formula/MolecularFormula.java
  M src/main/org/openscience/cdk/tools/manipulator/MolecularFormulaManipulator.java
  A src/test/data/mdl/formulatest.mol
  M src/test/org/openscience/cdk/tools/manipulator/MolecularFormulaManipulatorTest.java

Log Message:
-----------
Updated MF manipulator to properly evaluate total mass and generate formula string correctly, even when there are multiple isotopes of the same element. Added unit test. Simplified molecular formula to properly use the isotopes map as an actual map

Signed-off-by: Egon Willighagen <eg...@us...>


Commit: 286e8313dd8a22bee03abff07ddc6934e1bc6a1e
    http://github.com/cdk/cdk/commit/286e8313dd8a22bee03abff07ddc6934e1bc6a1e
Author: Egon Willighagen <eg...@us...>
Date:   2010-10-17 (Sun, 17 Oct 2010)

Changed paths:
  M src/META-INF/test-formula.cdkdepends

Log Message:
-----------
Added missing dependency