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mittinatten committed Dec 17, 2016
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Expand Up @@ -18,13 +18,13 @@ parameters of the calculation and provides a few different tools to
analyze the results. Python bindings are also included in the
repository.

The library includes both the algorithm by Lee & Richards and that by
Shrake & Rupley. Both can be parameterized to arbitrary precision, and
By default Lee & Richards' algorithm is used, but Shrake & Rupley's is
also available. Both can be parameterized to arbitrary precision, and
for high resolution versions of the algorithms, the calculations give
identical results.

FreeSASA assigns a radius and a class to each atom. The atomic radii
are by default the ProtOr radii defined by Tsai et
are by default the _ProtOr_ radii defined by Tsai et
al. ([JMB 1999, 290: 253](http://www.ncbi.nlm.nih.gov/pubmed/10388571))
for standard amino acids and nucleic acids, and the van der Waals
radius of the element for other atoms. Each atom is also classified as
Expand All @@ -42,7 +42,7 @@ Version 2.0 adds some new features and breaks a few parts of the
interface from 1.x (mainly the API), see CHANGELOG.md for detailed
information.

Compiling and installing
Building and installing
------------------------

FreeSASA can be compiled and installed using the following
Expand All @@ -56,8 +56,6 @@ who don't have autotools installed, can download a tarball that
includes the autogenerated scripts from http://freesasa.github.io/ or
from the latest
[GitHub-release](https://github.com/mittinatten/freesasa/releases).
To build a dependency-free version configure with `./configure
--disable-json --disable-xml` instead.

The above commands build and install the command line tool `freesasa`
(built in `src/`), the command
Expand All @@ -69,23 +67,23 @@ using the defaults, simply type

freesasa <pdb-file>

`make install` also installs the header `freesasa.h` and the library
`libfreesasa`. If the configure script is called with the option
`--enable-python-bindings`, the Python module is also built and
In addition, `make install` installs the header `freesasa.h` and the
library `libfreesasa`. If the configure script is called with the
option `--enable-python-bindings`, the Python module is also built and
installed.

The configuration script can be customized with general options:
The configuration can be changed with these options:
* `--enable-python-bindings` builds Python bindings, requires Cython
0.21 or higher. On some platforms the C library needs to be
compiled with `CFLAGS=-fPIC` to allow it to be linked to the
Python module.
* `--with-python=<python>` specifies which python binary to use
* `--disable-threads` build without multithreaded calculations
* `--enable-doxygen` activates building of Doxygen documentation
* `--disable-json` build without support for JSON output.
* `--disable-xml` build without support for XML output.
* `--disable-threads` build without multithreaded calculations
* `--enable-doxygen` activates building of Doxygen documentation

And some options for developers:
For developers:
* `--enable-check` enables unit-testing using the Check framework
* `--enable-gcov` adds compiler flags for measuring coverage of tests
using gcov
Expand All @@ -112,12 +110,11 @@ Compatibility and dependencies
------------------------------

The program has been tested successfully with several versions of GNU
C Compiler and Clang/LLVM. Building the library only requires standard
C and GNU libraries. Optional dependencies are
C Compiler and Clang/LLVM. The library can be built using only
standard C and GNU libraries. The standard build depends on
[json-c](https://github.com/json-c/json-c) and
[libxml2](http://xmlsoft.org/), users who want to build the library
without either can configure with `--disable-json` and `--disable-xml`
respectively.
[libxml2](http://xmlsoft.org/). These can be disabled by configuring
with `--disable-json` and `--disable-xml` respectively.

Developers who want to do testing need to install the Check unit
testing framework. Building the full reference manual requires Doxygen
Expand All @@ -127,15 +124,6 @@ Bison. These build options, which add extra dependencies, are disabled
by default to simplify installation for users only interested in the
command line tool and and/or C Library.

Version 2.0 (upcoming)
----------------------

Version 2.0 is in the last stages of preparation, and the code is
available in the
[dev-branch](https://github.com/mittinatten/freesasa/tree/dev) of the
git repo. New features include output in the JSON and XML formats. Bug
reports and comments are very welcome.

Citing FreeSASA
---------------

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