Дебаггю хеликсы. Поменял свой имейл.

[alexxy/gromacs-dssp.git] / src / dssptools.cpp

diff --git a/src/dssptools.cpp b/src/dssptools.cpp
index c24506107c3a19a40266680e5591d6a3777adc2d..edbeb9b3950c49bc21156aedc07ad1cfd9eeebc7 100644 (file)
--- a/src/dssptools.cpp
+++ b/src/dssptools.cpp
@@ -36,17 +36,12 @@
 * \brief
 * Implements gmx::analysismodules::Trajectory.
 *
-* \author Sergey Gorelov <gorelov_sv@pnpi.nrcki.ru>
+* \author Sergey Gorelov <Infinity2573@gmail.com>
 * \author Anatoly Titov <titov_ai@pnpi.nrcki.ru>
 * \author Alexey Shvetsov <alexxyum@gmail.com>
 * \ingroup module_trajectoryanalysis
 */
 
-/*
-    There's something wrong with energy calculations of redidues with E ≈ -0
-*/
-
-
 #include "dssptools.h"
 
 #include <algorithm>
@@ -396,8 +391,14 @@ void secondaryStructures::analyzeTurnsAndHelicesPatterns(){
     for(const turnsTypes &i : { turnsTypes::Turn_4, turnsTypes::Turn_3, turnsTypes::Turn_5 }){
         std::size_t stride {static_cast<std::size_t>(i) + 3};
         for(std::size_t j {0}; j + stride < SecondaryStructuresStatusMap.size(); ++j){
+            if (hasHBondBetween(j + stride, j)){
+                            std::cout << "Bond between " << j << " and " << j + stride << " exists" << std::endl;
+                        }
+            if (!NoChainBreaksBetween(j, j + stride)){
+                            std::cout << "ChainBreak between " << j << " and " << j + stride << std::endl;
+                        }
             if ( hasHBondBetween(j + stride, j) && NoChainBreaksBetween(j, j + stride) ){
-                std::cout << "Resi " << j << " is Helix_" << stride << " start" << std::endl;
+//                std::cout << "Resi " << j << " is Helix_" << stride << " start" << std::endl;
                 SecondaryStructuresStatusMap[j + stride].setStatus(HelixPositions::End, i);
 
                 for (std::size_t k {1}; k < stride; ++k){
@@ -443,7 +444,7 @@ void secondaryStructures::analyzeTurnsAndHelicesPatterns(){
                 }
                 if ( empty || Helix == secondaryStructureTypes::Helix_4 ){
                     for(std::size_t k {0}; k < stride; ++k ){
-                        std::cout << "Resi " << j << " is Helix_" << static_cast<std::size_t>(Helix) << std::endl;
+//                        std::cout << "Resi " << j << " is Helix_" << static_cast<std::size_t>(Helix) - 5 << std::endl;
                         SecondaryStructuresStatusMap[j + k].setStatus(Helix);
                     }
                 }
@@ -463,7 +464,7 @@ void secondaryStructures::analyzeTurnsAndHelicesPatterns(){
                 }
             }
             if (isTurn){
-                std::cout << "Resi " << i << " is Turn" << std::endl;
+//                std::cout << "Resi " << i << " is Turn" << std::endl;
                 SecondaryStructuresStatusMap[i].setStatus(secondaryStructureTypes::Turn);
             }
         }