First of all, happy new year
I have been quite inactive lately due to familiar problems, I am happy to see
that a lot of new things have been already done.
Respect to the use of Eigen for libavogadro, Kalzium and likely Kryomol…
These templates are designed for row major C-matrices, however if would be
great if storage could be also done as column major since most linear algebra
libraries are fortran based (LAPACK).
I will start the porting of Kryomol to KDE4 next month and I will use now
libavogadro for the rendering engine, I will report all the problems I face.
Only one thing, I think that methods such as getMolecule should be also
duplicatead as const Molecule* getMolecule() const for const correctness.
And finally one problem I have been struggling with Kryomol, the propietary
ATI drivers are linked against libstdc++.so.5, however most systems
implemente now libstdc++.so.6, I dont know why ( should not be versioned the
libraries ? ), KryoMol is calling std library from both versions and nasty
memory errors take place. Anyone of you have any idea how to tackle the
My best wishes
Dr. Armando Navarro-Vázquez
Departamento de quimica organica
Universidade de Santiago de Compostela