Тесты тесты тесты тесты

diff --git a/src/dssptools.cpp b/src/dssptools.cpp
index a7d962e8064baf552016f67b2c83dd77264c28c8..b50beef4d43bece63c73a6919c434b87ee652098 100644 (file)
--- a/src/dssptools.cpp
+++ b/src/dssptools.cpp
@@ -469,35 +469,35 @@ std::string secondaryStructures::patternSearch(){
 //        std::cout << (*ResInfoMap)[i].info->nr << " " << *((*ResInfoMap)[i].info->name) << std::endl;
 //    }
 
-    std::cout.precision(5);
-    for(std::size_t i{0}; i < ResInfoMap->size(); ++i, std::cout << std::endl << std::endl){
-        std::cout << (*ResInfoMap)[i].info->nr << " " << *((*ResInfoMap)[i].info->name) ;
-        if ( (*ResInfoMap)[i].donor[0] != nullptr ){
-            std::cout << " has donor[0] = " << (*ResInfoMap)[i].donor[0]->nr << " " << *((*ResInfoMap)[i].donor[0]->name) << " with E = " << (*ResInfoMap)[i].donorEnergy[0] << " and" ;
-        }
-        else {
-            std::cout << " has no donor[0] and" ;
-        }
-        if ( (*ResInfoMap)[i].acceptor[0] != nullptr ){
-            std::cout << " has acceptor[0] = " << (*ResInfoMap)[i].acceptor[0]->nr << " " << *((*ResInfoMap)[i].acceptor[0]->name) << " with E = " << (*ResInfoMap)[i].acceptorEnergy[0] ;
-        }
-        else {
-            std::cout << " has no acceptor[0]" ;
-        }
-        std::cout << std::endl << "Also, " << (*ResInfoMap)[i].info->nr << " " << *((*ResInfoMap)[i].info->name);
-        if ( (*ResInfoMap)[i].donor[1] != nullptr ){
-            std::cout << " has donor[1] = " << (*ResInfoMap)[i].donor[1]->nr << " " << *((*ResInfoMap)[i].donor[1]->name) << " with E = " << (*ResInfoMap)[i].donorEnergy[1] << " and" ;
-        }
-        else {
-            std::cout << " has no donor[1] and" ;
-        }
-        if ( (*ResInfoMap)[i].acceptor[1] != nullptr ){
-            std::cout << " has acceptor[1] = " << (*ResInfoMap)[i].acceptor[1]->nr << " " << *((*ResInfoMap)[i].acceptor[1]->name) << " with E = " << (*ResInfoMap)[i].acceptorEnergy[1] ;
-        }
-        else {
-            std::cout << " has no acceptor[1]" ;
-        }
-    }
+//    std::cout.precision(5);
+//    for(std::size_t i{0}; i < ResInfoMap->size(); ++i, std::cout << std::endl << std::endl){
+//        std::cout << (*ResInfoMap)[i].info->nr << " " << *((*ResInfoMap)[i].info->name) ;
+//        if ( (*ResInfoMap)[i].donor[0] != nullptr ){
+//            std::cout << " has donor[0] = " << (*ResInfoMap)[i].donor[0]->nr << " " << *((*ResInfoMap)[i].donor[0]->name) << " with E = " << (*ResInfoMap)[i].donorEnergy[0] << " and" ;
+//        }
+//        else {
+//            std::cout << " has no donor[0] and" ;
+//        }
+//        if ( (*ResInfoMap)[i].acceptor[0] != nullptr ){
+//            std::cout << " has acceptor[0] = " << (*ResInfoMap)[i].acceptor[0]->nr << " " << *((*ResInfoMap)[i].acceptor[0]->name) << " with E = " << (*ResInfoMap)[i].acceptorEnergy[0] ;
+//        }
+//        else {
+//            std::cout << " has no acceptor[0]" ;
+//        }
+//        std::cout << std::endl << "Also, " << (*ResInfoMap)[i].info->nr << " " << *((*ResInfoMap)[i].info->name);
+//        if ( (*ResInfoMap)[i].donor[1] != nullptr ){
+//            std::cout << " has donor[1] = " << (*ResInfoMap)[i].donor[1]->nr << " " << *((*ResInfoMap)[i].donor[1]->name) << " with E = " << (*ResInfoMap)[i].donorEnergy[1] << " and" ;
+//        }
+//        else {
+//            std::cout << " has no donor[1] and" ;
+//        }
+//        if ( (*ResInfoMap)[i].acceptor[1] != nullptr ){
+//            std::cout << " has acceptor[1] = " << (*ResInfoMap)[i].acceptor[1]->nr << " " << *((*ResInfoMap)[i].acceptor[1]->name) << " with E = " << (*ResInfoMap)[i].acceptorEnergy[1] ;
+//        }
+//        else {
+//            std::cout << " has no acceptor[1]" ;
+//        }
+//    }
 
     /*Write Data*/
 
@@ -922,7 +922,7 @@ void DsspTool::calculateHBondEnergy(ResInfo& Donor,
     double HbondEnergy{ 0 };
     double distanceNO{ 0 }, distanceHC{ 0 }, distanceHO{ 0 }, distanceNC{ 0 };
 
-//    std::cout << "For Donor №" << Donor.info->nr - 1 << " and Accpetor №" << Acceptor.info->nr - 1 << std::endl;
+    std::cout << "For Donor №" << Donor.info->nr - 1 << " and Accpetor №" << Acceptor.info->nr - 1 << std::endl;
 
     if( !(Donor.is_proline) && (Acceptor.getIndex(backboneAtomTypes::AtomC) && Acceptor.getIndex(backboneAtomTypes::AtomO)
                                 && Donor.getIndex(backboneAtomTypes::AtomN) && ( Donor.getIndex(backboneAtomTypes::AtomH) || initParams.addHydrogens ) ) ){
@@ -964,12 +964,12 @@ void DsspTool::calculateHBondEnergy(ResInfo& Donor,
                 * ((1 / distanceNO) + (1 / distanceHC) - (1 / distanceHO) - (1 / distanceNC));
         }
 
-        //       std::cout << "CA-CA distance: " << CalculateAtomicDistances(
-        //                        Donor.getIndex(backboneAtomTypes::AtomCA), Acceptor.getIndex(backboneAtomTypes::AtomCA), fr, pbc) << std::endl;
-        //       std::cout << "N-O distance: " << distanceNO << std::endl;
-        //       std::cout << "N-C distance: " << distanceNC << std::endl;
-        //       std::cout << "H-O distance: " << distanceHO << std::endl;
-        //       std::cout << "H-C distance: " << distanceHC << std::endl;
+               std::cout << "CA-CA distance: " << CalculateAtomicDistances(
+                                Donor.getIndex(backboneAtomTypes::AtomCA), Acceptor.getIndex(backboneAtomTypes::AtomCA), fr, pbc) << std::endl;
+               std::cout << "N-O distance: " << distanceNO << std::endl;
+               std::cout << "N-C distance: " << distanceNC << std::endl;
+               std::cout << "H-O distance: " << distanceHO << std::endl;
+               std::cout << "H-C distance: " << distanceHC << std::endl;
 
         HbondEnergy = std::round(HbondEnergy * 1000) / 1000;
 
@@ -977,10 +977,12 @@ void DsspTool::calculateHBondEnergy(ResInfo& Donor,
             HbondEnergy = minEnergy;
         }
 
+        std::cout << "Calculated energy = " << HbondEnergy << std::endl;
+
     } // TODO
 
 
-//       std::cout << "Calculated energy = " << HbondEnergy << std::endl;
+
 //    else{
 //        std::cout << "Donor Is Proline" << std::endl;
 //    }