View/color salt-bridge interactions differently from hydrogen bonds (…

…PYMOL-3846)
schrodinger · Jan 30, 2024 · 442d7ca · 442d7ca
1 parent 465a281
commit 442d7ca
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Showing 7 changed files with 311 additions and 54 deletions.
diff --git a/data/setting_help.csv b/data/setting_help.csv
@@ -298,6 +298,7 @@ sdf (default)","string","mol2","0"
 "halogen_bond_as_acceptor_min_donor_angle","Halogen-bonds as acceptor minumum donor angle.","float","120.0","0"
 "halogen_bond_as_acceptor_min_acceptor_angle","Halogen-bonds as acceptor minumum acceptor angle.","float","90.0","0"
 "halogen_bond_as_acceptor_max_acceptor_angle","Halogen-bonds as acceptor maximum acceptor angle.","float","170.0","0"
+"salt_bridge_distance","Salt-bridge maximum distance.","float","5.0","0"
 "half_bonds","controls whether or not half-bonds are shown when only one of the two atoms is visible.","boolean","off","2"
 "hash_max","controls the maximum amount of memory used by the various temporary 3D hash tables used in geometry generation and raytracing.","integer","depends","0"
 "heavy_neighbor_cutoff","cutoff for finding heavy neighbors in measurements wizard.","float","3.5","0"

diff --git a/layer1/SettingInfo.h b/layer1/SettingInfo.h
@@ -902,6 +902,7 @@ enum {
   REC_f( 792, halogen_bond_as_acceptor_min_donor_angle    , global    , 120.0f ),
   REC_f( 793, halogen_bond_as_acceptor_min_acceptor_angle , global    , 90.0f ),
   REC_f( 794, halogen_bond_as_acceptor_max_acceptor_angle , global    , 170.0f ),
+  REC_f( 795, salt_bridge_distance                        , global    , 5.0f ),
 
 #ifdef SETTINGINFO_IMPLEMENTATION
 #undef SETTINGINFO_IMPLEMENTATION

diff --git a/layer2/ObjectDist.cpp b/layer2/ObjectDist.cpp
@@ -453,6 +453,9 @@ ObjectDist *ObjectDistNewFromSele(PyMOLGlobals * G, ObjectDist * oldObj,
       } else if (mode == 9) { // 9: halogen-bond interaction
         I->DSet[a].reset(pymol::FindHalogenBondInteractions(G,
             I->DSet[a].release(), sele1, state1, sele2, state2, cutoff, &dist));
+      } else if (mode == 10) { // 10: salt-bridge interaction
+        I->DSet[a].reset(pymol::FindSaltBridgeInteractions(G,
+            I->DSet[a].release(), sele1, state1, sele2, state2, cutoff, &dist));
       } else {
         I->DSet[a].reset(SelectorGetDistSet(
             G, I->DSet[a].release(), sele1, state1, sele2, state2, mode, cutoff, &dist));

diff --git a/layer3/Executive.cpp b/layer3/Executive.cpp
@@ -9539,7 +9539,10 @@ pymol::Result<float> ExecutiveDistance(PyMOLGlobals* G, const char* nam,
       SettingSet(cSetting_dash_color, "0xff8800" /* light red */, obj);
       break;
     case 9: // "halogen-bonds"
-      SettingSet(cSetting_dash_color, "0xff00ff" /* magenta */, obj);
+      SettingSet(cSetting_dash_color, "0xaa00ff" /* dark magenta */, obj);
+      break;
+    case 10: // "salted-bridge"
+      SettingSet(cSetting_dash_color, "0xff2eff" /* light magenta */, obj);
       break;
     }