Wrote ResidueNameToOneLetterCode and exported this and other utility functions in qa

modules/qa/pymod/CMakeLists.txt

@@ -3,6 +3,7 @@ set(OST_QA_PYMOD_SOURCES
   export_torsion.cc
   export_packing.cc
   export_reduced.cc
+  export_utilities.cc
   wrap_qa.cc
   export_clash.cc
 )

modules/qa/pymod/export_utilities.cc

+//------------------------------------------------------------------------------
+// This file is part of the OpenStructure project <www.openstructure.org>
+//
+// Copyright (C) 2008-2011 by the OpenStructure authors
+//
+// This library is free software; you can redistribute it and/or modify it under
+// the terms of the GNU Lesser General Public License as published by the Free
+// Software Foundation; either version 3.0 of the License, or (at your option)
+// any later version.
+// This library is distributed in the hope that it will be useful, but WITHOUT
+// ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
+// FOR A PARTICULAR PURPOSE.  See the GNU Lesser General Public License for more
+// details.
+//
+// You should have received a copy of the GNU Lesser General Public License
+// along with this library; if not, write to the Free Software Foundation, Inc.,
+// 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA
+//------------------------------------------------------------------------------
+#include <boost/python.hpp>
+#include <ost/qa/amino_acids.hh>
+using namespace boost::python;
+using namespace ost::qa;
+
+
+void export_Utilties()
+{
+
+  def ("ResidueToAminoAcid",&ResidueToAminoAcid);
+  def ("AminoAcidToResidueName",&AminoAcidToResidueName);
+  def ("OneLetterCodeToResidueName",&OneLetterCodeToResidueName);
+  def ("ResidueNameToOneLetterCode",&ResidueNameToOneLetterCode); 
+  def ("OneLetterCodeToAminoAcid",&OneLetterCodeToAminoAcid);
+
+}
\ No newline at end of file

modules/qa/pymod/wrap_qa.cc

@@ -18,11 +18,13 @@
 //------------------------------------------------------------------------------
 #include <boost/python.hpp>
 
+
 void export_Torsion();
 void export_Interaction();
 void export_Packing();
 void export_Clash();
 void export_Reduced();
+void export_Utilties();
 BOOST_PYTHON_MODULE(_qa)
 {
   export_Torsion();
@@ -30,4 +32,5 @@ BOOST_PYTHON_MODULE(_qa)
   export_Packing();
   export_Clash();
   export_Reduced();
+  export_Utilties();
 }

modules/qa/src/amino_acids.cc

 //------------------------------------------------------------------------------
 // This file is part of the OpenStructure project <www.openstructure.org>
 //
-// Copyright (C) 2008-2011 by the OpenStructure authors
+// Copyright (C) 2008-2010 by the OpenStructure authors
 //
 // This library is free software; you can redistribute it and/or modify it under
 // the terms of the GNU Lesser General Public License as published by the Free
@@ -174,6 +174,73 @@ String OneLetterCodeToResidueName(char olc)
   }
 }
 
+char ResidueNameToOneLetterCode(String rn)
+{
+  String upper_rn=rn;
+  std::transform(rn.begin(),rn.end(),rn.begin(),toupper);
+  if (upper_rn == "ALA") {    
+    return 'A';
+  }  
+  if (upper_rn == "ARG") {
+    return 'R';
+  }
+  if (upper_rn == "ASN") {
+    return 'N';
+  }  
+  if (upper_rn == "ASP") {
+    return 'D';
+  }  
+  if (upper_rn == "GLN") {
+    return 'Q';
+  }  
+  if (upper_rn == "GLU") {
+    return 'E';
+  }  
+  if (upper_rn == "LYS") {
+    return 'K';
+  }  
+  if (upper_rn == "SER") {
+    return 'S';
+  }  
+  if (upper_rn == "CYS") {      
+    return 'C';
+  }  
+  if (upper_rn == "TYR") {  
+    return 'Y';
+  }  
+  if (upper_rn == "TRP") {
+    return 'W';
+  }  
+  if (upper_rn == "THR") {
+    return 'T';
+  }  
+  if (upper_rn == "VAL") {
+    return 'V';
+  }  
+  if (upper_rn == "ILE") {
+    return 'I';
+  }  
+  if (upper_rn == "MET") {
+    return 'M';
+  }  
+  if (upper_rn == "LEU") {  
+    return 'L';
+  }  
+  if (upper_rn == "GLY") {  
+    return 'G';
+  }  
+  if (upper_rn == "PRO") {  
+    return 'P';
+  }  
+  if (upper_rn == "HIS") {  
+    return 'H';
+  }  
+  if (upper_rn == "PHE") {
+    return 'F';
+  }  
+  return 'X';
+}
+
 AminoAcid OneLetterCodeToAminoAcid(char olc)
 {
   char upper_olc=toupper(olc);

modules/qa/src/amino_acids.hh

@@ -54,6 +54,8 @@ DLLEXPORT_OST_QA String OneLetterCodeToResidueName(char olc);
 
 DLLEXPORT_OST_QA AminoAcid OneLetterCodeToAminoAcid(char olc);
 
+char DLLEXPORT_OST_QA ResidueNameToOneLetterCode(String rn);
+
 class AminoAcidSetIterator : public std::iterator<std::forward_iterator_tag,
                                                   AminoAcid> {
 public: