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Jderiz/feature/add Docking Protocol-like interface definition option to cartesian ddg #627

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46925c8
feat: Add an `interface` option to `cartesian_ddg`/ options_rosetta.p…
jderiz Feb 12, 2026
169200f
Merge branch 'RosettaCommons:main' into jderiz/feature/add_interface_…
jderiz Mar 3, 2026
8867af5
Merge branch 'RosettaCommons:main' into jderiz/feature/add_interface_…
jderiz Mar 13, 2026
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12 changes: 12 additions & 0 deletions source/src/apps/public/ddg/cartesian_ddg.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -41,6 +41,8 @@
#include <protocols/toolbox/pose_manipulation/pose_manipulation.hh>
#include <protocols/ddg/CartesianddG.hh>
#include <protocols/membrane/AddMembraneMover.hh>
#include <protocols/docking/types.hh>
#include <protocols/docking/util.hh>

//Auto Headers
#include <core/import_pose/import_pose.hh>
Expand Down Expand Up @@ -315,6 +317,16 @@ main( int argc, char * argv [] )
//interface mode? setting = jump number to use for interface
Size interface_ddg = option[ OptionKeys::ddg::interface_ddg ].value();

if ( option[ OptionKeys::ddg::interface ].user() ) {
std::string interface_str = option[ OptionKeys::ddg::interface ].value();
protocols::docking::DockJumps movable_jumps;
protocols::docking::setup_foldtree( pose, interface_str, movable_jumps );
if ( movable_jumps.size() > 0 ) {
interface_ddg = movable_jumps[1];
TR << "Setting interface jump to " << interface_ddg << " from string " << interface_str << std::endl;
}
}

//fd try to be smart .. look for interchain jump
if ( interface_ddg > pose.num_jump() ) {
for ( int i=1; i<=(int)pose.fold_tree().num_jump(); ++i ) {
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1 change: 1 addition & 0 deletions source/src/basic/options/options_rosetta.py
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Expand Up @@ -5424,6 +5424,7 @@
Option('initial_repack','Boolean',default='false'),
# Option('rb_file','String'),
Option('interface_ddg','Integer',default='0', desc='Calculate ddGs across an interface? Uses jump # specified for determining interface.'),
Option('interface', 'String', default='', desc="Interface definition (e.g. 'AB_HL' for chains A,B vs H,L). Overrides interface_ddg jump number if specified." ),
Option('ens_variation', 'Real', default='0.5'),
Option('sc_min_only','Boolean',default='true'),
Option('rna_all_prot_sc_min_only','Boolean',default='false'),
Expand Down