Added missing C-terminal oxygens OC1 and OC2 to the selection definitions.

diff --git a/share/top/defselection.dat b/share/top/defselection.dat
index 4180ac5840fed146c9002f1acb25dba9343e349c..784d19cbedcbb9a586ceb87174fa93498793623c 100644 (file)
--- a/share/top/defselection.dat
+++ b/share/top/defselection.dat
@@ -8,9 +8,9 @@ protein = resname ABU ACE AIB ALA ARG ARGN ASN ASN1 ASP ASP1 ASPH
 "Protein-H"      protein and not name "H*" "[0-9]?H.*";
 "C-alpha"        protein and name CA;
 "Backbone"       protein and name N CA C;
-"MainChain"      protein and name N CA C O O1 O2 OXT;
-"MainChain+Cb"   protein and name N CA CB C O O1 O2 OXT;
-"MainChain+H"    protein and name N CA C O O1 O2 OT OXT H1 H2 H3 H "[0-9]?H";
+"MainChain"      protein and name N CA C O O1 O2 OC1 OC2 OT OXT;
+"MainChain+Cb"   protein and name N CA CB C O O1 O2 OC1 OC2 OT OXT;
+"MainChain+H"    protein and name N CA C O O1 O2 OC1 OC2 OT OXT H1 H2 H3 H "[0-9]?H";
 "SideChain"      protein and not name N CA C O O1 O2 OT OXT H1 H2 H3 H "[0-9]?H";
 "SideChain-H"    protein and not name N CA C O O1 O2 OT OXT "H*" "[0-9]?H.*";
 "Prot-Masses"    protein and not name MN1 MN2 MCB1 MCB2 MCG1 MCG2 MCD1 MCD2 MCE1 MCE2 MNZ1 MNZ2;

diff --git a/src/gmxlib/index.c b/src/gmxlib/index.c
index 4c09d5ec9053737d97062eeb0c3eba686533f925..0b640e5ebe7fe8a08c4cedfa3e87afcbfb8fe436 100644 (file)
--- a/src/gmxlib/index.c
+++ b/src/gmxlib/index.c
@@ -285,9 +285,9 @@ static void analyse_prot(eRestp restp[],t_atoms *atoms,
                             "MCD1", "MCD2", "MCE1", "MCE2", "MNZ1", "MNZ2" };
   static const char *calpha[]  = { "CA" };
   static const char *bb[]      = { "N","CA","C" };
-  static const char *mc[]      = { "N","CA","C","O","O1","O2","OXT" };
-  static const char *mcb[]     = { "N","CA","CB","C","O","O1","O2","OT","OXT" };
-  static const char *mch[]     = { "N","CA","C","O","O1","O2","OT","OXT",
+  static const char *mc[]      = { "N","CA","C","O","O1","O2","OC1","OC2","OT","OXT" };
+  static const char *mcb[]     = { "N","CA","CB","C","O","O1","O2","OC1","OC2","OT","OXT" };
+  static const char *mch[]     = { "N","CA","C","O","O1","O2","OC1","OC2","OT","OXT",
                             "H1","H2","H3","H" };
   /* array of arrays of atomnames: */
   static const char **chains[] = { NULL,pnoh,calpha,bb,mc,mcb,mch,mch,mch,pnodum };

diff --git a/src/tools/do_dssp.c b/src/tools/do_dssp.c
index f3ad63326a359abebb670d98616d4df32e7e47d4..5eea87d62e5b1872e55215a584adf8fad3c0ffe8 100644 (file)
--- a/src/tools/do_dssp.c
+++ b/src/tools/do_dssp.c
@@ -196,6 +196,8 @@ static void check_oo(t_atoms *atoms)
        *atoms->atomname[i]=OOO;
     else if (strcmp(*(atoms->atomname[i]),"O1")==0)
       *atoms->atomname[i]=OOO;
+    else if (strcmp(*(atoms->atomname[i]),"OC1")==0)
+      *atoms->atomname[i]=OOO;
   }
 }