Title: Sphgen_cpp

Author Andrew Magis, University of Florida
Developed in the Department of Physiology and Functional Genomics,
Peter Sayeski, Ph.D.
Support Contact andrewmagis@gmail.com
Description Sphgen_cpp is a modified form of the DOCK suite program Sphgen. It has been translated from the original Fortran into C++, and the following improvements have been made:
* Sphgen frequently crashed on large inputs. This was caused by either the hard-coded upper limit of surface points being exceeded, or irregularities in the column spacing of molecular surface file atom numbers, which were used as indices into arrays. Sphgen_cpp does not have these problems, as most of the arrays have been eliminated, and all memory is dynamically allocated.
* Some calculations have been optimized to improve performance, and most of the disk ccesses have been eliminated. As a result, sphgen_cpp runs approximately 2X to 2.5X as fast as Sphgen, depending on the input size.
* Use of the INSPH file is now optional, as command-line arguments are now accepted.
Language C++
Platform Linux CentOS 4.1, Solaris, Cygwin (Windows linux emulator)
Last Update 07-28-06
Instructions included in download
Download sphgen_cpp v1.2


Action Date
Added code to site 06-30-06
Expanded author information 07-05-06
Updated code to reflect bug fix for when sphgen_cpp is compiled and run under cygwin 07-11-06
Updated code: Memory leaks and a few errors have been addressed. Usage information has been improved. More input checking and version information has be added. 07-28-06
Updated code: Updated to version 1.2. Fixed confusion with multithreaded version. 03-10-07