BlochLib:: a fast NMR C++ tool kit

Computational power, speed, and algorithmic complexity are increasing at a continuing rate. As a result, scientific simulations continue to investigate more and more complex systems. Nuclear magnetic resonance (NMR) is no exception. NMR theory and language is extremely well developed, that simulations have become a standard by which experiments are measured. Nowadays, complex computations can be performed on normal workstations and workstation clusters. Basic numerical operations have also become extremely optimized and new computer language paradigms have become implemented. Currently there exists no complete NMR tool kit which uses these newer techniques. This paper describes such a tool kit, BlochLib. BlochLib is designed to be the next generation of NMR simulation packages; however, the basic techniques implemented are applicable to almost any problem. BlochLib enables the user to simulate almost any NMR idea both experimental or theoretical in nature. Both classical and quantum mechanical techniques are included and demonstrated, as well as several powerful user interface tools. The total tool kit and documentation can be found at http://waugh.cchem.berkeley.edu/blochlib/. (C) 2003 Published by Elsevier Science (USA).