Hi.
I'm helping a lab mate of mine with espresso, and while trying to get myself of running the simple bi layer script that is delivered with the program (downloaded version 3.3 from esspresomd web site) install it on Fedora 21 64 bit version, I had several problems. I'm not verse in espressomd, or tcl terms, and the changes I'm describing here are essentially guesses based on piece of codes I know, as well as trial and error.
1. make didn't work. The reason was that the line (32 on my machine, but I remember the compilation error was on line 31) in the file particle_data.pyx
cdef int updateParticleData(self) except -1:
colided with the line particle_data.pxd, line 186 on my machine
cdef int updateParticleData(self)
I've changed the latter (basically guessing) and the compilation worked.
2. When I run the simple by layer program, I got an error that get_lipid_orients wasn't defined. Through this mailing list archived, I've learned that I need to add #define MODES to myconfig.hpp file. This file doesn't exist, so I created it by coping the myconfig-default.hpp file and adding the line. This had no effect. I've the required line to the default configuration file, and the compilation worked, as well as the command on the program.
I think it would be nice to have a warning at the beginning of the script that tells the user there are missing commands, and that he should compile espressos with the these commands again.
3. When I run the the simple bilayer script, I get another error that $box_l is not defined. This is in line 265 of the main.tcl script file. I changed the line from
puts $out $box_l
to
$blockfile $out write variable box_l
and the script run, in what appears a good way.
I'll appreciate any comments.
Yotam.