https://github.com/wojdyr/debyer

Debye's scattering equation & other analysis of atomistic models.
https://github.com/wojdyr/debyer

atomistic-models crystallography debye-scattering-equation saxs

Last synced: about 2 months ago
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Debye's scattering equation & other analysis of atomistic models.

• Host: GitHub
• URL: https://github.com/wojdyr/debyer
• Owner: wojdyr
• License: gpl-2.0
• Created: 2013-07-21T00:41:45.000Z (over 11 years ago)
• Default Branch: master
• Last Pushed: 2023-12-05T16:51:05.000Z (about 1 year ago)
• Last Synced: 2024-10-02T08:38:25.375Z (3 months ago)
• Topics: atomistic-models, crystallography, debye-scattering-equation, saxs
• Language: C++
• Homepage: http://debyer.readthedocs.org/
• Size: 307 KB
• Stars: 49
• Watchers: 9
• Forks: 18
• Open Issues: 1
• Metadata Files:
  • Readme: README.md
  • License: COPYING

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README

        
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.

[![Travis Status](https://travis-ci.org/wojdyr/debyer.svg?branch=master)](https://travis-ci.org/wojdyr/debyer)

[![Coverity Status](https://scan.coverity.com/projects/4820/badge.svg)](https://scan.coverity.com/projects/4820)

Documentation

=============

is kept in doc/ and can be read at http://debyer.readthedocs.org/

Installation

============

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-openmp` builds serial version

* `--enable-mpi` builds parallel version using MPI;

  it turns off OpenMP-based parallelization as a side effect

* `--enable-single` uses single precision (double precision is default)

* `CFLAGS` -- Debyer includes both C++ and C code. The computationally

  intensive part happens to be written in C, so `CFLAGS` matters more than

  `CXXFLAGS`. `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.

Alternatively,

--------------

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