tyu0001 / rifdock

Scheme Library for Conformational Search

scheme

Scheme Library for Conformational Search

This repository is a temporary solution to the issue of multiple versions of "RifDock" being available in the wild. This repository's master branch will be considered "Master Rifdock" from now until a new master appears.

Ideally RifDock should be merged into Rosetta, but no one has stepped up to this herculean task yet. Most would be in favor of such a merge, so if you have a month to kill, perhaps you can add RifDock (and its unit tests) to Rosetta.

Building

RifDock links against Rosetta. While RifDock may be compatible with the bleeding edge version of Rosetta, the last known-good build can be found on the following branch:

Last known-good Rosetta branch: bcov/stable1

This section needs work, but the gist is:

Optain a copy of gcc with version >= 4.9 (I have no idea if this is the minimum version)

Build a Rosetta cxx11_omp build with:

cd rosetta/main/source  
CXX=/my/g++/version CC=/my/gcc/version ./ninja_build cxx11_omp -remake  

Clone this repository and perform:

cd rifdock  
mkdir build  
cd build  
CXX=/my/g++/version CC=/my/gcc/version CMAKE_ROSETTA_PATH=/Path/to/a/rosetta/main cmake .. -DCMAKE_BUILD_TYPE=Release  
make -j3 rif_dock_test rifgen  

There is an optional CMAKE flag if you do did not link against the standard cxx11_omp build to specify which build you did use. That flag is as follows:

CMAKE_FINAL_ROSETTA_PATH=/Path/to/a/rosetta/main/source/cmake/build_my_custom_build_type  

Use this flag in addition to the CMAKE_ROSETTA_PATH flag.

Unit tests may be built with:

make test_libscheme  

Running

The executables for RifDock are built at:

scheme/build/apps/rosetta/rifgen  
scheme/build/apps/rosetta/rif_dock_test  

The unit test executable is at:

scheme/build/schemelib/test/test_libscheme  

Modifying

RifDock is licenced under the . We only ask that if you update RifDock to build against a new version of Rosetta, that you branch (or tag or something else) a snapshot and edit this wiki so that others can build against a known-good version of rosetta.