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make sure hbond
restraints are read under a separate class
#1015
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hbond
restraints are read under a separate class
Also added golden data (restraints) for the integration test |
VGPReys
previously approved these changes
Sep 11, 2024
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Nice ! With additional integration tests on top of it !
rvhonorato
previously approved these changes
Sep 11, 2024
Co-authored-by: Rodrigo Vargas Honorato <rvhonorato@gmail.com>
Co-authored-by: Rodrigo Vargas Honorato <rvhonorato@gmail.com>
Co-authored-by: Rodrigo Vargas Honorato <rvhonorato@gmail.com>
Co-authored-by: Rodrigo Vargas Honorato <rvhonorato@gmail.com>
Co-authored-by: Rodrigo Vargas Honorato <rvhonorato@gmail.com>
Co-authored-by: Rodrigo Vargas Honorato <rvhonorato@gmail.com>
Co-authored-by: Rodrigo Vargas Honorato <rvhonorato@gmail.com>
Co-authored-by: Rodrigo Vargas Honorato <rvhonorato@gmail.com>
VGPReys
approved these changes
Sep 12, 2024
rvhonorato
approved these changes
Sep 12, 2024
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Labels
bug
Something isn't working
m|emref
emref module
m|flexref
flexref module
m|mdref
mdref module
m|rigidbody
rigidbody sampling
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You are about to submit a new Pull Request. Before continuing make sure you read the contributing guidelines and that you comply with the following criteria:
purest
tests pass. Runpytest
command inside the repository folder-test.cfg
examples execute without errors. Insideexamples/
runpython run_tests.py -b
hbond restraints provide a separate class of restraints that can be used as various stages with their own force constants. In the current code these were read under the
dist
class if unambiguous restraints were read and otherwise in theambig
class, meaning they would be subjected to random removal.This pull request corrects this behaviour by changing the relevant CNS scripts to make sure hbond restraints are read under a separate
hbon
class.As hbonds restraints can be used for any type of distance restraints in principle, their contribution is now also added to the distance restraint energy of HADDOCK.
An integration test was added in which the three types of restraints are read in the rigidbody module and the resulting output checked for the presence of those classes.