Macromolecular crystallography pipeline for refinement and ligand screening.
See docs at http://ccp4.github.io/dimple
DIMPLE is part of the CCP4 suite. All the work is done by other programs from the suite, which are run underneath. Most importantly refmac and phaser. So you need to have CCP4 installed.
To test the latest development version, clone this repository
and run ./dimple/dimple.
Dimple comes with a little find-blobs utility.
If you don't compile it, the version from the CCP4 suite will be used.
Compilation requires clipper library which in turn requires mmdb2 and libccp4.
You may either build everything from source or use conda to download binaries
compiled with GCC 4.8. The latter can be done by
installing miniconda
and doing:
conda install -c mw clipper
Than build find-blobs pointing where the required libraries are:
export CXXFLAGS="-D_GLIBCXX_USE_CXX11_ABI=0 -std=c++98" # for GCC 5
cmake -D CMAKE_PREFIX_PATH=$HOME/miniconda2 .
make
No need for make install - the binary landed in the same directory
as the python scripts and dimple will use programs from here
in preference to the ones from $CCP4/bin.
If it doesn't work - see the contact methods below.
Any thoughts, comments or feedback is welcome.
If it doesn't work as expected or doesn't work at all - let us know asap.
Use the issue tracker or
email CCP4 helpdesk or
email wojdyr@gmail.com or
Made in Diamond Light Source and in CCP4-Harwell.
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If an optional dimple.ini file is present in the directory with the dimple binary, it will be sourced before the run. There is an example dimple.ini in the kit. It should be edited for your own site.
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A --fast option has been added, which reduces the number of passes, reducing execution time, but risking ess accuracy. Up to two --fast options may be used. This is, the speed choices or dimple in order from fastest to slowest are dimple --fast --fast dimple --fast dimple dimple --slow dimple --slow --slow
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Three versions of dimple are included in the kit dimple-faster (equivalent to dimple --fast --fast) dimple-fast (equivalent to dimple --fast) dimple