* \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
* \brief
* Declares trajectory analysis module for secondary structure asignment.
*
- * \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
* \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>
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){
}
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);
}
}
}
}
if (isTurn){
- std::cout << "Resi " << i << " is Turn" << std::endl;
+// std::cout << "Resi " << i << " is Turn" << std::endl;
SecondaryStructuresStatusMap[i].setStatus(secondaryStructureTypes::Turn);
}
}
* \brief
* Declares trajectory analysis module for secondary structure asignment.
*
- * \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