Merge branch 'develop' into ldt

modules/mol/base/pymod/export_residue.cc

@@ -113,6 +113,10 @@ void export_Residue()
     .def(self<=self)
     .def(self==self)
     .def(self!=self)    
+    .def(self+=self)
+    .def(self-=self)
+    .def(self+self)
+    .def(self-self)
     .def(self+=int())
     .def(self-=int())
     .def(self+int())

modules/mol/base/src/residue_prop.hh

@@ -28,9 +28,10 @@ namespace ost { namespace mol {
 
 class DLLEXPORT ResNum: private
     boost::additive<ResNum, int,
+    boost::additive<ResNum,
     boost::totally_ordered<ResNum, 
     boost::totally_ordered<ResNum, int,
-    boost::unit_steppable<ResNum> > > >
+    boost::unit_steppable<ResNum> > > > >
 {
 public:
   ResNum(int n):
@@ -74,16 +75,6 @@ public:
     num_-=r.num_;
     return num_;
   }
-
-  ResNum operator+(const ResNum& r)
-  {
-    return ResNum(num_+r.num_);
-  }
-  
-  ResNum operator-(const ResNum& r)
-  {
-    return ResNum(num_-r.num_);
-  }
   
   ResNum& operator++()
   {

modules/seq/alg/doc/seqalg.rst

@@ -41,7 +41,26 @@
 
 .. autofunction:: AlignmentFromChainView
 
+.. function:: Conservation(aln, assign=true, prop_name="cons", ignore_gap=false)
 
+  Calculates conservation scores for each column in the alignment, according to
+  the ConSurf method (Armon et al., J. Mol. Biol. (2001) 307, 447-463).
+  
+  The conservation score is a value between 0 and 1. The bigger the number 
+  the more conserved the aligned residues are. 
+  
+  :param aln: An alignment handle
+  :type aln: :class:`~ost.seq.AlignmentHandle`
+  :param assign: If true, the conservation scores are assigned to attached 
+      residues. The name of the property can be changed with the prop_name 
+      parameter. Useful when coloring entities based on sequence conservation.
+  :param prop_name: The property name for assigning the conservation to 
+      attached residues. Defaults to 'cons'.
+  :param ignore_gap: If true, the dissimilarity between two gaps is increased to
+      6.0 instead of 0.5 as defined in the original version. Without this, a
+      stretch where in the alignment there is only one sequence which is
+      aligned to only gaps, is considered highly conserved (depending on the
+      number of gap sequences).
 
 .. function:: LocalAlign(seq1, seq2, subst_weight, gap_open=-5, gap_ext=-2)
 

modules/seq/alg/pymod/wrap_seq_alg.cc

@@ -53,7 +53,7 @@ BOOST_PYTHON_MODULE(_ost_seq_alg)
     .def("SetWeight", &SubstWeightMatrix::SetWeight)
   ;
   def("MergePairwiseAlignments", &MergePairwiseAlignments);
-  def("Conservation", &Conservation, (arg("assign")=true, arg("prop_name")="cons"));
+  def("Conservation", &Conservation, (arg("assign")=true, arg("prop_name")="cons", arg("ignore_gap")=false));
   def("LocalAlign", &LocalAlign, (arg("seq1"), arg("seq2"),arg("subst_weight"), 
       arg("gap_open")=-5, arg("gap_ext")=-2));
   def("GlobalAlign", &GlobalAlign,(arg("seq1"),arg("seq2"),arg("subst_weight"), 

modules/seq/alg/src/conservation.cc

@@ -75,7 +75,7 @@ static float CHEM_DISSIM[][24]={
   -1.00,-1.00,-1.00,-1.00,-1.00,-1.00,-1.00,-1.00,-1.00,-1.00,-1.00}
 };
 
-float PhysicoChemicalDissim(char c1, char c2)
+float PhysicoChemicalDissim(char c1, char c2, bool ignore_gap)
 {
   static int indices[]={2, 23, 0, 9, 7, 17, 3, 10, 15, -1, 
              11, 14, 16, 8, -1, 1, 6, 12, 4, 5, 
@@ -94,12 +94,15 @@ float PhysicoChemicalDissim(char c1, char c2)
     s=CHEM_DISSIM[idx_b][idx_a-idx_b];
   else
     s=CHEM_DISSIM[idx_a][idx_b-idx_a];
+  if (ignore_gap && idx_a==20 && idx_b==20) {
+    s=6.0;
+  }
   assert(s>=0.0);
   return s;
 }
 
 std::vector<Real> Conservation(const AlignmentHandle& aln, bool assign, 
-                               const String& prop)
+                               const String& prop, bool ignore_gap)
 {
   std::vector<Real> cons(aln.GetLength(), 0.0);
   int comb=(aln.GetCount()*(aln.GetCount()-1))/2;
@@ -108,7 +111,7 @@ std::vector<Real> Conservation(const AlignmentHandle& aln, bool assign,
     AlignedColumn c=aln[col];
     for (int i=0; i<aln.GetCount(); ++i) {
       for (int j=i+1; j<aln.GetCount(); ++j) {
-        score+=PhysicoChemicalDissim(c[i], c[j]);
+        score+=PhysicoChemicalDissim(c[i], c[j], ignore_gap);
       }
     }
     score=1.0-score/(6.0*comb);

modules/seq/alg/src/conservation.hh

@@ -35,9 +35,15 @@ namespace ost { namespace seq { namespace alg {
 ///     parameter. Useful when coloring entities based on sequence conservation.
 /// \p prop_name The property name for assigning the conservation to 
 ///     attached residues. Defaults to 'cons'.
+/// \p ignore_gap If true, the dissimilarity between two gaps is increased to
+///     6.0 instead of 0.5 as defined in the original version. Without this, a
+///     stretch where in the alignment there is only one sequence which is
+///     aligned to only gaps, is considered highly conserved (depending on the
+///     number of gap sequences).
 /// 
 std::vector<Real> DLLEXPORT_OST_SEQ_ALG Conservation(const AlignmentHandle& aln,
                                              bool assign=true,
-                                             const String& prop_name="cons");
+                                             const String& prop_name="cons",
+                                             bool ignore_gap=false);
 }}}