| ! read_data.cns |
| ! Read the various restraints data |
| ! (distances and dihedral angles only in this version) |
| ! |
| ! *********************************************************************** |
| ! * Copyright 2003-2022 Alexandre Bonvin, Utrecht University. * |
| ! * All rights reserved. * |
| ! * This code is part of the HADDOCK software and governed by its * |
| ! * license. Please see the LICENSE file that should have been included * |
| ! * as part of this package. * |
| ! *********************************************************************** |
| ! |
| ! Ambiguous and unambiguous distance restraints, hbonds |
| noe |
| reset |
| nrestraints = 12000000 ! allocate space for NOEs |
| ceiling 1000 |
| end |
|
|
| evaluate ($filenam0 = $ambig_fname + "_" + encode($count)) |
| fileexist $filenam0 end |
| if ($result eq false) then |
| evaluate ($filenam0 = $ambig_fname) |
| end if |
|
|
| if ($filenam0 |
| fileexist $filenam0 end |
| if ($result eq true) then |
| noe class ambi @@$filenam0 end |
| end if |
| end if |
|
|
| if ($Data.randremoval eq true) then |
| noe part $Data.npart end |
| end if |
|
|
| if ($unambig_fname |
| fileexist $unambig_fname end |
| if ($result eq true) then |
| noe class dist @@$unambig_fname end |
| end if |
| end if |
|
|
| if ($hbond_fname |
| fileexist $hbond_fname end |
| if ($result eq true) then |
| noe class hbon @@$hbond_fname end |
| end if |
| end if |
|
|
| noe |
| averaging * sum |
| potential * soft |
| scale * 1.0 |
| sqconstant * 1.0 |
| sqexponent * 2 |
| soexponent * 1 |
| rswitch * 1.0 |
| sqoffset * 0.0 |
| asymptote * 2.0 |
| msoexponent * 1 |
| masymptote * -0.1 |
| mrswitch * 1.0 |
| end |
|
|
|
|
| !dihedral restraints: |
| restraints dihedral |
| reset |
| nassign 50000 |
| end |
| if ($dihe_fname |
| fileexist $dihe_fname end |
| if ($result eq true) then |
| restraints dihedral |
| @@$dihe_fname |
| end |
| end if |
| end if |
|
|
| restraints dihedral ? end |
|
|
