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z-surface restraints scripts
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tox
tests pass. Runtox
command inside the repository folder - [x]
-test.cfg
examples execute without errors. Insideexamples/
runpython run_tests.py -b
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Closes #834 by adding a new subcommand z-surface-restraints
to the haddock3-restraints CLI.
haddock3-restraints z-surface-restraints
--pdb my_structure.pdb
--residues 1,2,3 7,8,9
--spacing 40
--x-size 200
--y-size 200
--output my_Zrestraints
Selected residues sets (in the above example 1,2,3
and 7,8,9
), will define two plans with x-dim --x-size
and y-dim --y-size
placing beads every --spacing
angstroms.
Also, corresponding restraints are generated, resulting in the generation of both:
- a
beads.pdb
file containing the coordinates of the shape beads - a
restraints.tbl
file containing specific restraints to each plans.
A series of examples are also provided, in examples/docking-protein-surface
TODO LIST
- [x] Generate bead plans
- [x] Generate restraints to plans
- [x] Have proper tests
- [ ] Benchmark