Situs

From the Situs website (http://situs.biomachina.org/index.html):

Situs is an award-winning program package for the modeling of atomic resolution structures into low-resolution density maps e.g. from electron microscopy, tomography, or small angle X-ray scattering. The software supports both rigid-body and flexible docking using a variety of fitting strategies. Situs is developed by Willy Wriggers and coworkers: biomachina.org.

Well. I promised myself that I will post stuff about how I manage to make things work (ie. how did I compile or tweak or hack software) to work on the mac. So, here we go.

For the record, every once in a while I compile things with the intel or fortran compilers but mostly I use what's included in the Mac OS X Developer Tools (current version is 3.1.2 with gcc 4.0.1).

Back to Situs, the developers note two things you should do when compiling in Mac OS X (in my case Darwin 9.6.0 in an Intel MacBook Pro):

- added "#include " to situs.h
- changed to in fftw/malloc.c

I did that before even trying to compile. Then, after the initial succes with gcc I turned to the tweaks with icc... in the Makefile located at situs/src I changed the lines:

#####
# name (directory path) of compiler to be used
#####

CC = gcc

#####
# any extra compiler and linker options (see the compiler man page)
#####

COPTS = -O3 -g -Wall
LOPTS = -Wall

to

#####
# name (directory path) of compiler to be used
#####

CC = icc

#####
# any extra compiler and linker options (see the compiler man page)
#####

COPTS = -O3 -g -Wall -fast -m64
LOPTS = -Wall

The reason was to enable loop optimization and create 64 bit binaries.

That's it. Enjoy.