Dear all, I have some questions about tensor calculation and C++/Fortran code.
Is there any difference between "calcTensor" in varTensorTools.py and "TENSOr" (Sass, 2001) in conventional Xplor-NIH? Are they the same thing? Does the potential energy terms in python modules e.g. NOEPot, RDCPot, still call the Fortran code of old X-plor to calculate the structure and penalty function? or these new potential functions are only coded in C++ (e.g. NOEPot.cc) and nothing to do with the original Fortran? If the calTensor is called at every cooling cycle to update the alignment tensor during simulated annealing, would it be computationally expensive? Since it calculates the tensor "outside" the core and put result back to the core to do the structure calculation. Will it be more efficient if the function of calcTensor is in the source code and recompiled, or it doesn't matter? (I am writing a python helper, which is similar to calcTensor. Steric alignment tensor can be obtained by sampling the structure over an isotropically distributed space (The result is the same as PALES multiplied by a constant). The method is computationally expensive, so I am wondering if it can be improved.) Best wishes, Jie-rong -------------- next part -------------- An HTML attachment was scrubbed... URL: http://dcb.cit.nih.gov/pipermail/xplor-nih/attachments/20080616/669d85af/attachment.html
