Geoffrey Hutchison 8efda5fa87 Slight restructuring of partial charge models, now OBChargeModel. ...

Added contribution from Jiahao Chen:
        * src/charges/qeq.h, src/charges/qeq.cpp:
        Added implementation of QEq charge model (Rappe and Goddard, 1991) 

        * src/charges/qtpie.h, src/charges/qtpie.cpp:
        Added implementation of QTPIE charge model (Chen and Martinez, 2007;
        2008)

        * src/atom.cpp: added comments to show how these new charge models can
        be called from within current OpenBabel code
           
        * CMakeLists.txt: added charge models and compile flags for Eigen2
        library (variables copied from Avogadro source tree)

2010-04-21 03:04:30 +00:00

..

FindEigen2.cmake

Slight restructuring of partial charge models, now OBChargeModel.

2010-04-21 03:04:30 +00:00

MacroEnsureVersion.cmake

Added visibility support when using a recent GCC compiler. Various related

2008-04-13 15:28:51 +00:00

UsePythonTest.cmake

2010-02-22 Noel O'Boyle

2010-02-22 22:29:48 +00:00