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Boost library under Windows 7/eclipse

Monday, May 2, 2011

Recently I had to use some class from the Boost library and I have immediately faced the problem of building the Boost library. My task was to create the functional library for the eclipse IDE equipped with the gcc compiler from the MinGW environment. Actually the bjam.exe assumes the msvc compiler, so first this tool has to be rebuilt for the gcc compiler. Go to tools\build\v2\engine\src directory in your Boost folder and type:

build.bat mingw

Executable bjam.exe appears in the directory bin.ntx86 (or similar). You need to put this executable somewhere in your $PATH (or to the main directory of Boost) and type:

bjam –toolset=gcc –build-dir=directory –build-type=complete

to get fully-blown version, or omit the last option, i.e.:

bjam –toolset=gcc –build-dir=directory

to obtain a basic version of the library. Building takes a while, so be patient.

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Anion of uracil

Monday, February 7, 2011

My favourite molecule

This is an electron attachment to the uracil molecule. The initial Cs symmetry is lost and the ring gets buckled. This means that there is significant reorganization of molecular framework. Why? An excess electron occupies the π* antibonding orbital and such a distortion leads to the structure that is favorable from the point of view of electronic energy. An excess charge is bound, the structure on the right-hand-site is lower in terms of energy, but… only slightly lower. Accurate calculations show that the difference is as little as 40 meV.
Entire story can found here and here.

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NH4Cl

Saturday, February 5, 2011

nh4cl molecule Homo orbital od the NH4Cl molecule

These are plots of the electron density of HOMO orbital. These cuts correspond to some values of electron density. The “quarters” were extracted from the complete densities using the tool developed by my colleague Maciej Haranczyk.

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