Merge pull request #175 from haddocking/haddock3-checkseed

Added check to make sure the seed file is present before reading.
haddocking · Dec 6, 2021 · 885d8d7 · 885d8d7
2 parents 53fde78 + 67e9166
commit 885d8d7
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Showing 3 changed files with 18 additions and 3 deletions.
diff --git a/src/haddock/modules/refinement/emref/cns/emref.cns b/src/haddock/modules/refinement/emref/cns/emref.cns
@@ -322,7 +322,12 @@ end if
 
 if ($Data.noecv eq true) then
     evaluate ($fileseed= $input_pdb_filename_1 - ".pdb" + ".seed")
-    @@$fileseed (seed=$seed;npart=$npart )
+    fileexist $fileseed end
+    if ($result eq true) then
+        @@$fileseed (seed=$seed;npart=$npart )
+    else
+        evaluate ($seed = $count*$Saprotocol.iniseed)
+    end if
     evaluate ($fileseed=$output_pdb_filename - ".pdb" + ".seed")
     set display=$fileseed end
     display module(seed;npart)

diff --git a/src/haddock/modules/refinement/flexref/cns/flexref.cns b/src/haddock/modules/refinement/flexref/cns/flexref.cns
@@ -390,7 +390,12 @@ end if
 
 if ($Data.noecv eq true) then
     evaluate ($fileseed= $input_pdb_filename_1 - ".pdb" + ".seed")
-    @@$fileseed (seed=$seed;npart=$npart )
+    fileexist $fileseed end
+    if ($result eq true) then
+        @@$fileseed (seed=$seed;npart=$npart )
+    else
+        evaluate ($seed = $count*$Saprotocol.iniseed)
+    end if
     evaluate ($fileseed=$output_pdb_filename - ".pdb" + ".seed")
     set display=$fileseed end
     display module(seed;npart)

diff --git a/src/haddock/modules/refinement/mdref/cns/mdref.cns b/src/haddock/modules/refinement/mdref/cns/mdref.cns
@@ -340,7 +340,12 @@ end if
 
 if ($Data.noecv eq true) then
     evaluate ($fileseed= $input_pdb_filename_1 - ".pdb" + ".seed")
-    @@$fileseed (seed=$seed;npart=$npart )
+    fileexist $fileseed end
+    if ($result eq true) then
+        @@$fileseed (seed=$seed;npart=$npart )
+    else
+        evaluate ($seed = $count*$Saprotocol.iniseed)
+    end if
     evaluate ($fileseed=$output_pdb_filename - ".pdb" + ".seed")
     set display=$fileseed end
     display module(seed;npart)