Implement extraction of RRMRotamer from FRMRotamer

sidechain/doc/rotamer.rst

@@ -310,7 +310,7 @@ Rotamers
 
   .. method:: ApplyOnResidue(res, consider_hydrogens=False, new_res_name="")
 
-    Iterates over every particle of the first subrotamer and searches for the 
+    Iterates over every particle of the active subrotamer and searches for the 
     according atom in **res**. If it's present, the position gets reset to the 
     particle position. If not, a new atom gets added to **res**. 
 
@@ -330,7 +330,7 @@ Rotamers
   .. method:: ApplyOnResidue(all_atom, res_idx)
 
     Set all sidechain atom positions for given residue to the positions of the
-    particles in the rotamer.
+    particles in the active surotamer.
     
     :param all_atom:    Container to which to apply rotamer
     :param res_idx:     Residue index into *all_atom*
@@ -350,6 +350,15 @@ Rotamers
 
     :returns:           The constructed :class:`FrameResidue`
 
+  .. method:: ToRRMRotamer()
+
+    Generates and returns a :class:`RRMRotamer` based on the internal
+    particles of the active subrotamer. Following parameters of the 
+    returned rotamer get set: probability (probability of the whole FRMRotamer),
+    internal_e_prefactor (prefactor of the whole FRMRotamer),
+    frame_energy (The frame energy of that particular subrotamer if already 
+    calculated), internal_energy (the internal energy of the whole FRMRotamer)
+
   .. method:: GetSubrotamerDefinition(index)
 
     :param index:       Index of subrotamer
@@ -460,8 +469,9 @@ Rotamers
 
     The provided **idx** relates to the subrotamer definitions added at the
     rotamer buildup. This idx controls which subrotamer is used when
-    :func:`ApplyOnResidue` of :func:`ToFrameResidue` gets called. 
-    By default, the value is 0 => first added subrotamer definition gets used.
+    :func:`ApplyOnResidue`, :func:`ToFrameResidue` or :func:`ToRRMRotamer` 
+    gets called. By default, the value is 0 => first added subrotamer 
+    definition gets used.
 
     :param idx:         Index of subrotamer definition applied on residues
 

sidechain/pymod/export_rotamer.cc

@@ -187,6 +187,7 @@ void export_Rotamer()
     .def("ApplyOnResidue", WrapFRMApplyOnResAA,
          (arg("all_atom"), arg("res_idx")))
     .def("ToFrameResidue", &FRMRotamer::ToFrameResidue, (arg("res_idx")))
+    .def("ToRRMRotamer", &FRMRotamer::ToRRMRotamer)
     .def("GetInternalEnergyPrefactor",&FRMRotamer::GetInternalEnergyPrefactor)
     .def("GetInternalEnergy",&FRMRotamer::GetInternalEnergy)
     .def("GetFrameEnergy",&GetFRMFrameEnergyOne)

sidechain/src/rotamer.cc

@@ -98,14 +98,13 @@ void FRMRotamer::ApplyOnResidue(ost::mol::ResidueHandle& res,
     throw promod3::Error("At least one subrotamer must be set in FRM rotamer!");
   }
 
-
-  ost::mol::XCSEditor ed = res.GetEntity().EditXCS(ost::mol::BUFFERED_EDIT);
-
   if(active_subrotamer_ >= subrotamer_definitions_.size()){
     throw promod3::Error("Need to add subrotamer definitions to "
                          "apply FRMRotamer to residue!");
   }
 
+  ost::mol::XCSEditor ed = res.GetEntity().EditXCS(ost::mol::BUFFERED_EDIT);
+
   const std::vector<int>& sub_def = subrotamer_definitions_[active_subrotamer_];
   ost::mol::AtomHandle a;
   for (uint i = 0; i < sub_def.size(); ++i) {
@@ -159,6 +158,11 @@ void FRMRotamer::ApplyOnResidue(loop::AllAtomPositions& all_atom,
 
 FrameResiduePtr FRMRotamer::ToFrameResidue(uint res_idx) const {
 
+  if(active_subrotamer_ >= subrotamer_definitions_.size()){
+    throw promod3::Error("Need to add subrotamer definitions to "
+                         "generate FrameResidue!");
+  }
+
   const std::vector<int>& sub_def = subrotamer_definitions_[active_subrotamer_];
   std::vector<Particle> particles(sub_def.size());
   for(uint i = 0; i < sub_def.size(); ++i){
@@ -168,4 +172,22 @@ FrameResiduePtr FRMRotamer::ToFrameResidue(uint res_idx) const {
   return frame_res;
 }
 
+RRMRotamerPtr FRMRotamer::ToRRMRotamer() const {
+
+  if(active_subrotamer_ >= subrotamer_definitions_.size()){
+    throw promod3::Error("Need to add subrotamer definitions to "
+                         "to generate RRMRotamer!");
+  }
+
+  const std::vector<int>& sub_def = subrotamer_definitions_[active_subrotamer_];
+  std::vector<Particle> particles(sub_def.size());
+  for(uint i = 0; i < sub_def.size(); ++i){
+    particles[i] = particles_[sub_def[i]];
+  }
+  RRMRotamerPtr rot(new RRMRotamer(particles, probability_, internal_e_prefactor_));
+  rot->SetFrameEnergy(frame_energies_[active_subrotamer_]);
+  rot->SetInternalEnergy(internal_energy_);
+  return rot;
+}
+
 }}//ns

sidechain/src/rotamer.hh

@@ -102,6 +102,8 @@ public:
 
   FrameResiduePtr ToFrameResidue(uint res_idx) const;
 
+  RRMRotamerPtr ToRRMRotamer() const;
+
   void AddSubrotamerDefinition(const std::vector<int>& definition);
 
   void SetActiveSubrotamer(uint idx);