Merge pull request #401 from haddocking/400

Remove solvent molecules from the output of `mdscoring`
haddocking · Apr 13, 2022 · c80475f · c80475f
2 parents fbcdd74 + 3484d3a
commit c80475f
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diff --git a/examples/scoring/mdscoring-test.cfg b/examples/scoring/mdscoring-test.cfg
@@ -23,5 +23,6 @@ tolerance = 20
 contactairs = true
 ssdihed = "alphabeta"
 dnarest_on = true
+#keepwater = true
 
 # ====================================================================
diff --git a/src/haddock/modules/scoring/mdscoring/cns/mdscoring.cns b/src/haddock/modules/scoring/mdscoring/cns/mdscoring.cns
@@ -423,10 +423,18 @@ inline @MODULE:print_coorheader.cns
 
 coor sele= (not name H* and not resn ANI and not resn XAN and not resn DAN) orient end
 
-write coordinates format=pdbo output=$output_pdb_filename end
+write coordinates sele=(not (resn WA* or resn HOH or resn TIP* or resn DMS)) format=pdbo output=$output_pdb_filename end
 
 set message=normal echo=on end
 
 display OUTPUT: $output_pdb_filename
 
+if ($refine.keepwater eq true) then
+    evaluate ($filename= $output_pdb_filename - ".pdb" + "_solvent.pdb")
+    write coordinates sele=(all) format=pdbo output=$filename end
+end if
+
+display OUTPUT: $output_pdb_filename
+
 stop
+