From the top level, sascalc is composed of the following components/steps:
sascalc object initialization
sascalc kernel calculation
sascalc epilogue
The most recent sascalc largely follows the above design, but some low level details need to be re-implemented, e.g. read dcd by batch instead of all at once.
From the top level, sascalc is composed of the following components/steps:
The most recent sascalc largely follows the above design, but some low level details need to be re-implemented, e.g. read dcd by batch instead of all at once.