diff --git a/modelling/doc/algorithms.rst b/modelling/doc/algorithms.rst
index da9e0b925367faf68d6cabc648106800c41a50f0..66ab34525ddd7d8f74fb8481322c224990ba1d71 100644
--- a/modelling/doc/algorithms.rst
+++ b/modelling/doc/algorithms.rst
@@ -32,12 +32,13 @@ modelling problem. This typically massively reduces the problem size by solving
small subproblems and allows to tackle larger problems in a feasible amount
of computing time.
-.. method:: ElEnumerador(mhandle, loop_candidates, start_resnums, chain_indices, weights)
+.. method:: ElEnumerador(mhandle, loop_candidates, start_resnums, \
+ chain_indices, weights, [fill_solution = true])
Searches the the loops in **loop_candidates** that optimize the
score using the scorer that is set in **mhandle** and the given **weights**.
- They get directly set in the model and in the scoring environment attached to
- the **mhandle**.
+ If **fill_solution** is true, they get directly set in the model and in the
+ scoring environment attached to the **mhandle**.
:param mhandle: A handle with valid scorer attached, that contains
all scores for which you defined a weight in
@@ -50,11 +51,19 @@ of computing time.
:class:`LoopCandidates` belong.
:param weights: The weights used for a linear combinations of scores
+ :param fill_solution: Whether to fill the solution in the model and
+ backbone_scorer_env of **mhandle**
+
+
:type mhandle: :class:`ModellingHandle`
:type loop_candidates: :class:`list`
:type start_resnums: :class:`list`
:type chain_indices: :class:`list`
:type weights: :class:`dict`
+ :type fill_solution: :class:`bool`
+
+ :returns: A list specifying the optimal index for every element in
+ **loop_candidates**.
Rigid Blocks
--------------------------------------------------------------------------------
diff --git a/modelling/pymod/export_el_enumerador.cc b/modelling/pymod/export_el_enumerador.cc
index dbbcf009ca860c756abc9b6c2ac5d54d912e92b9..315f4680b3421993ff6914a9d6171be9ccc842b8 100644
--- a/modelling/pymod/export_el_enumerador.cc
+++ b/modelling/pymod/export_el_enumerador.cc
@@ -8,11 +8,12 @@ using namespace promod3::modelling;
namespace{
-void WrapEnumerador(ModellingHandle& mhandle,
- const boost::python::list& loop_candidates,
- const boost::python::list& start_resnums,
- const boost::python::list& chain_indices,
- const boost::python::dict& weights){
+boost::python::list WrapEnumerador(ModellingHandle& mhandle,
+ const boost::python::list& loop_candidates,
+ const boost::python::list& start_resnums,
+ const boost::python::list& chain_indices,
+ const boost::python::dict& weights,
+ bool fill_solutions){
std::vector<promod3::modelling::LoopCandidates> v_loop_candidates;
std::vector<uint> v_start_resnums;
@@ -24,8 +25,17 @@ void WrapEnumerador(ModellingHandle& mhandle,
promod3::core::ConvertListToVector(chain_indices, v_chain_indices);
promod3::core::ConvertDictToMap(weights, m_weights);
- promod3::modelling::ElEnumerador(mhandle, v_loop_candidates, v_start_resnums,
- v_chain_indices, m_weights);
+ std::vector<int> solution = promod3::modelling::ElEnumerador(mhandle,
+ v_loop_candidates,
+ v_start_resnums,
+ v_chain_indices,
+ m_weights,
+ fill_solutions);
+
+ boost::python::list return_list;
+ promod3::core::AppendVectorToList(solution,return_list);
+
+ return return_list;
}
}
@@ -36,6 +46,8 @@ void WrapEnumerador(ModellingHandle& mhandle,
void export_el_enumerador(){
- def("ElEnumerador", &WrapEnumerador, (arg("mhandle"),arg("loop_candidates"),arg("start_resnums"),arg("chain_indices"),arg("weights")));
+ def("ElEnumerador", &WrapEnumerador, (arg("mhandle"),arg("loop_candidates"),
+ arg("start_resnums"),arg("chain_indices"),
+ arg("weights"),arg("fill_solutions")=true));
}
\ No newline at end of file
diff --git a/modelling/src/el_enumerador.cc b/modelling/src/el_enumerador.cc
index a0e72bfd03dd92a87ddf8563acfeeaf731d897f1..c3a8eca1bac33f62839205a02fefdb3f941a53b1 100644
--- a/modelling/src/el_enumerador.cc
+++ b/modelling/src/el_enumerador.cc
@@ -706,13 +706,19 @@ void Fill(promod3::modelling::ModellingHandle& mhandle,
namespace promod3{ namespace modelling{
-void ElEnumerador(ModellingHandle& mhandle,
- const std::vector<LoopCandidates>& loop_candidates,
- const std::vector<uint>& start_resnums,
- const std::vector<uint>& chain_indices,
- const std::map<String,Real>& weights){
+std::vector<int> ElEnumerador(ModellingHandle& mhandle,
+ const std::vector<LoopCandidates>& loop_candidates,
+ const std::vector<uint>& start_resnums,
+ const std::vector<uint>& chain_indices,
+ const std::map<String,Real>& weights,
+ bool fill_solution){
CheckInput(mhandle, loop_candidates, start_resnums, chain_indices, weights);
+ std::vector<int> solution(loop_candidates.size(), 0);
+
+ if(loop_candidates.empty()){
+ return solution;
+ }
if(loop_candidates.size() == 1){
//there is not much graph stuff to do...
@@ -721,10 +727,12 @@ void ElEnumerador(ModellingHandle& mhandle,
start_resnums[0],
chain_indices[0],
weights);
- std::vector<int> solution(1, best_idx);
- Fill(mhandle, solution, loop_candidates, start_resnums,
- chain_indices);
- return;
+ solution[0] = best_idx;
+
+ if(fill_solution){
+ Fill(mhandle, solution, loop_candidates, start_resnums, chain_indices);
+ }
+ return solution;
}
promod3::core::Graph graph = BuildInteractionGraph(loop_candidates, 10.0);
@@ -742,7 +750,7 @@ void ElEnumerador(ModellingHandle& mhandle,
std::vector<uint> component_start_resnums;
for(uint j = 0; j < num_candidates; ++j){
- uint idx = indices[j];
+ uint idx = indices[j];
component_loop_candidates.push_back(loop_candidates[idx]);
component_chain_indices.push_back(chain_indices[idx]);
component_start_resnums.push_back(start_resnums[idx]);
@@ -765,25 +773,35 @@ void ElEnumerador(ModellingHandle& mhandle,
std::vector<Real> loop_candidate_weights;
Real sum = 0.0;
- for(std::vector<promod3::modelling::LoopCandidates>::const_iterator i =
+ for(std::vector<promod3::modelling::LoopCandidates>::const_iterator j =
component_loop_candidates.begin();
- i != component_loop_candidates.end(); ++i){
- loop_candidate_weights.push_back((*i)[0].size());
+ j != component_loop_candidates.end(); ++j){
+ loop_candidate_weights.push_back((*j)[0].size());
sum += loop_candidate_weights.back();
}
- for(uint i = 0; i < loop_candidate_weights.size(); ++i){
- loop_candidate_weights[i] /= sum;
+ for(uint j = 0; j < loop_candidate_weights.size(); ++j){
+ loop_candidate_weights[j] /= sum;
}
- std::vector<int> solution = TreeResolve(mhandle, component_loop_candidates,
- component_start_resnums,
- component_chain_indices,
- weights, loop_candidate_weights,
- component_graph);
+ std::vector<int> component_solution = TreeResolve(mhandle,
+ component_loop_candidates,
+ component_start_resnums,
+ component_chain_indices,
+ weights,
+ loop_candidate_weights,
+ component_graph);
+
+ //fill in the component solution
+ for(uint j = 0; j < indices.size(); ++j){
+ solution[indices[j]] = component_solution[j];
+ }
+ }
- Fill(mhandle, solution, component_loop_candidates, component_start_resnums,
- component_chain_indices);
+ if(fill_solution){
+ Fill(mhandle, solution, loop_candidates, start_resnums, chain_indices);
}
+
+ return solution;
}
}} //ns
diff --git a/modelling/src/el_enumerador.hh b/modelling/src/el_enumerador.hh
index 1d4c7339a3ba1f318300303ae5524d684939cb41..d72ec47a29ce3e9bf6a9ddb32fef5d9521051a7d 100644
--- a/modelling/src/el_enumerador.hh
+++ b/modelling/src/el_enumerador.hh
@@ -8,11 +8,12 @@
namespace promod3 { namespace modelling {
-void ElEnumerador(ModellingHandle& mhandle,
- const std::vector<LoopCandidates>& loop_candidates,
- const std::vector<uint>& start_resnums,
- const std::vector<uint>& chain_indices,
- const std::map<String,Real>& weights);
+std::vector<int> ElEnumerador(ModellingHandle& mhandle,
+ const std::vector<LoopCandidates>& loop_candidates,
+ const std::vector<uint>& start_resnums,
+ const std::vector<uint>& chain_indices,
+ const std::map<String,Real>& weights,
+ bool fill_solution = true);
}} //ns