diff --git a/sidechain/src/rotamer_graph.cc b/sidechain/src/rotamer_graph.cc deleted file mode 100644 index dff604b654ce11ec96ba155db7812207cfd3330f..0000000000000000000000000000000000000000 --- a/sidechain/src/rotamer_graph.cc +++ /dev/null @@ -1,44 +0,0 @@ -#include <promod3/sidechain/rotamer_graph.hh> - - -namespace promod3 { namespace sidechain { - -RotamerGraph::~RotamerGraph() { } - -template<typename RotamerGroupPtr> -RotamerGraphPtr RotamerGraph::CreateFromList( - const std::vector<RotamerGroupPtr>& rotamer_groups) { - - core::ScopedTimerPtr prof = core::StaticRuntimeProfiler::StartScoped( - "RotamerGraph::CreateFromList", 2); - - RotamerGraphPtr graph(new RotamerGraph); - - // let's create the nodes - uint counter = 0; - std::vector<Real> self_energies; - for(uint i = 0; i < rotamer_groups.size(); ++i) { - RotamerGroupPtr rot_group = rotamer_groups[i]; - self_energies.resize(rot_group->size()); - for(uint j = 0; j < rot_group->size(); ++j){ - self_energies[j] = (*rot_group)[j]->GetSelfEnergy(); - } - graph->AddNode(self_energies); - } - - // let's create the edges - for(uint i = 0; i < rotamer_groups.size(); ++i){ - for(uint j = i+1; j < rotamer_groups.size(); ++j){ - promod3::core::EMatXX emat; - if(rotamer_groups[i]->CalculatePairwiseEnergies(rotamer_groups[j], - 0.01, emat)) { - graph->AddEdge(i, j, emat); - } - } - } - - return graph; -} - -}}//ns -