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 |