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
The rest of the build procedure is:
./configure CFLAGS="-O3 -ffast-math" [MORE OPTIONS]
make
sudo make install
Zlib and bzlib libraries are optional prerequisites.
If you don't have them 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
names staring with dbr_.
make install copies the programs to PREFIX/bin
(PREFIX is /usr/local unless set explicitly with
configure --prefix=...)
A few configure options have been introduced to speed up Debyer.
Defaults are: OpenMP, double precision and -O2 -g compiler flags.
If your compiler has option -ffast-math, adding it to CFLAGS
is safe and can make the program faster.
--disable-openmpbuilds serial version--enable-mpibuilds parallel version using MPI; it turns off OpenMP-based parallelization as a side effect--enable-singleuses single precision (double precision is default)CFLAGS-- Debyer includes both C++ and C code. The computationally intensive part happens to be written in C, soCFLAGSmatters more thanCXXFLAGS.CFLAGS="-O3 -ffast-math -march=native"should give good results.
If Debyer is compiled with OpenMP, environment variable OMP_NUM_THREADS
can be used to control the number of threads.
you may compile Debyer without autotools and make, directly calling your compiler:
cd debyer
c++ -O3 -ffast-math -fopenmp -o debyer cmdline.c debyer.c atomtables.c \
main.cc lineio.cc fileio.cc -lm
Other programs can also be compiled this way, for instance:
c++ -O3 -o dbr_conv conv.cc debyer.c lineio.cc fileio.cc atomtables.c -lm