OMG THIS IS SOOO FUCKED UP

diff --git a/src/dssptools.cpp b/src/dssptools.cpp
index a92119bdd5e8f7d03892fed993e6e8d73e4be97a..abd2ded991b995d8d133ccc3e60b79b1ae7d51a0 100644 (file)
--- a/src/dssptools.cpp
+++ b/src/dssptools.cpp
@@ -92,8 +92,8 @@ void secondaryStructures::initiateSearch(const std::vector<ResInfo> &ResInfoMatr
     SecondaryStructuresStringLine.resize(ResInfoMatrix.size(), '~');
 }
 
-void secondaryStructures::secondaryStructuresData::setStatus(const secondaryStructureTypes secondaryStructureTypeName, const bool secondaryStructureStatus = true){
-    SecondaryStructuresStatusArray[static_cast<std::size_t>(secondaryStructureTypeName)] = secondaryStructureStatus;
+void secondaryStructures::secondaryStructuresData::setStatus(const secondaryStructureTypes secondaryStructureTypeName){
+    SecondaryStructuresStatusArray[static_cast<std::size_t>(secondaryStructureTypeName)] = true;
 //    if(secondaryStructureTypeName > SSData){
     SSData = secondaryStructureTypeName;
 //    }
@@ -658,8 +658,8 @@ void DsspTool::calculateHBondEnergy(ResInfo& Donor,
                            * ((1 / distanceNO) + (1 / distanceHC) - (1 / distanceHO) - (1 / distanceNC));
                    HbondEnergy = std::round(HbondEnergy * 1000) / 1000;
 
-                   std::cout.precision(5);
-                   std::cout << "Calculated ENERGY - " << HbondEnergy << std::endl;
+//                   std::cout.precision(5);
+//                   std::cout << "Calculated ENERGY - " << HbondEnergy << std::endl;
 
                    if ( HbondEnergy < minEnergy ){
                        HbondEnergy = minEnergy;

diff --git a/src/dssptools.h b/src/dssptools.h
index 42e35c686258197a5bb8152edf548219aa93c1dc..a970ff9f0b41e4be4e272763387cf9493f49dac5 100644 (file)
--- a/src/dssptools.h
+++ b/src/dssptools.h
@@ -117,17 +117,17 @@ struct ResInfo {
 //   std::array<std::size_t, static_cast<std::size_t>(backboneAtomTypes::Count)>  _ResInfo{ 0, 0, 0, 0, 0 };
 //};
 
-enum class secondaryStructureTypes : std::size_t {
-    Loop = 0,
-    Break,
-    Bend,
-    Turn,
-    Helis_PPII,
-    Helix_5,
-    Helix_3,
-    Bulge,
-    Ladder,
-    Helix_4,
+enum class secondaryStructureTypes : std::size_t { // TODO
+    Loop = 0, // ~
+    Break, // =
+    Bend, // S
+    Turn, // T
+    Helis_PPII, // ?
+    Helix_5, // I
+    Helix_3, // G
+    Bulge, // B
+    Ladder, // E
+    Helix_4, // H
     Count
 
 };
@@ -164,7 +164,7 @@ public:
 
     class secondaryStructuresData{
     public:
-        void                                setStatus(const secondaryStructureTypes secondaryStructureTypeName, const bool secondaryStructureStatus);
+        void                                setStatus(const secondaryStructureTypes secondaryStructureTypeName);
         void                                setStatus(const HelixPositions helixPosition, const turnsTypes turn);
         bool                                getStatus(const secondaryStructureTypes secondaryStructureTypeName) const;
         HelixPositions                      getStatus(const turnsTypes turn) const;
@@ -182,7 +182,7 @@ private:
     const std::vector<ResInfo>                                       *ResInfoMap;
 
     const gmx::EnumerationArray<secondaryStructureTypes, const char> secondaryStructureTypeNames = {
-       { '=', 'S', 'T', 'I', 'G', 'E', 'B', 'H'} // TODO
+       { '~', '=', 'S', 'T', '?', 'I', 'G', 'E', 'B', 'H'} // TODO
     };
     std::string     SecondaryStructuresStringLine;
     const std::size_t     strideFactor{3};