Я что-то сломал (((((9999(((((999(((999((

diff --git a/src/dssptools.cpp b/src/dssptools.cpp
index 1ff271f67495ad8310fec7c99780c8ee3f64b56c..3ee63595d24e7ea066148ca7391566b8a27baed1 100644 (file)
--- a/src/dssptools.cpp
+++ b/src/dssptools.cpp
@@ -252,8 +252,8 @@ void secondaryStructures::analyzeBridgesAndLaddersPatterns(){
 
 void secondaryStructures::analyzeTurnsAndHelicesPatterns(){
     for(const turnsTypes &i : { turnsTypes::Turn_4, turnsTypes::Turn_3, turnsTypes::Turn_5 }){
-        std::cout << "Testing Helix_" << static_cast<std::size_t>(i) + 3 << std::endl;
         std::size_t stride {static_cast<std::size_t>(i) + 3};
+        std::cout << "Testing Helix_" << stride << std::endl;
         for(std::size_t j {0}; j + stride < SecondaryStructuresStatusMap.size(); ++j){
             std::cout << "Testing " << j << " and " << j + stride << std::endl;
             if ( hasHBondBetween(j, j + stride) && NoChainBreaksBetween(j, j + stride) ){
@@ -724,7 +724,7 @@ float DsspTool::CalculateAtomicDistances(const int &A, const int &B, const t_trx
 {
    gmx::RVec r{ 0, 0, 0 };
    pbc_dx(pbc, fr.x[A], fr.x[B], r.as_vec());
-   return r.norm(); // TODO * gmx::c_nm2A; if not PDB, i guess????
+//   return r.norm(); // TODO * gmx::c_nm2A; if not PDB, i guess????
    return r.norm() * gmx::c_nm2A; // TODO * gmx::c_nm2A; if not PDB, i guess????
 }
 
@@ -733,7 +733,7 @@ float DsspTool::CalculateAtomicDistances(const rvec &A, const int &B, const t_tr
 {
    gmx::RVec r{ 0, 0, 0 };
    pbc_dx(pbc, A, fr.x[B], r.as_vec());
-   return r.norm(); // TODO * gmx::c_nm2A; if not PDB, i guess????
+//   return r.norm(); // TODO * gmx::c_nm2A; if not PDB, i guess????
    return r.norm() * gmx::c_nm2A; // TODO * gmx::c_nm2A; if not PDB, i guess????
 }