Debyer and companion programs analyze and manipulate atomistic models. In particular, debyer can calculate powder diffraction pattern of virtual sample using the Debye scattering formula. This project used to be hosted at google code.
is kept in doc/ and can be read at http://debyer.readthedocs.org/
When installing from git, you must have autoconf
, automake
and
gengetopt
, and run first:
autoreconf -i
zlib and bzlib libraries are optional prerequisites. Building is typical:
./configure [OPTIONS] make sudo make install
If you don't have zlib or bzlib libraries installed, use --without-zlib
or --without-bzlib
options, respectively -- the programs will work fine,
just won't be able to read .gz
and .bz2
files.
The make
command builds debyer and a few programs with the prefix dbr_
.
The make install
command installs the programs, except for a couple of
undocumented and unfinished ones.
A few configure options have been introduced to speed up the debyer program:
--enable-mpi
builds parallel (MPI) version of debyer--enable-single
uses single precision (double precision is default)CFLAGS
- the debyer program can be safely compiled with GCC-ffast-math
option.
If you really want you may build the programs you need manually instead of using autotools and make. For example:
cd debyer gengetopt -i debyer.ggo c++ -O3 -ffast-math -DVERSION='"0.3"' -o debyer cmdline.c cmdline.h \ main.cc debyer.c lineio.cc fileio.cc atomtables.c -lm gengetopt -i extend_cmd.ggo c++ -O3 -DVERSION='"0.3"' -o dbr_extend dbr_extend.cc extend_cmd.c \ cells.cc debyer.c lineio.cc fileio.cc atomtables.c -lm c++ -O3 -o dbr_conv conv.cc debyer.c lineio.cc fileio.cc atomtables.c -lm