Scine::Swoose
2.1.0
This is the SCINE module Swoose.
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#include "StructurePreparationHelper.h"
#include "AminoAcidGraphRepresentations.h"
#include "ProteinStructures.h"
#include "Protonation/ProtonationHandler.h"
#include "Protonation/TitrationData.h"
#include "SpecialCaseHandler.h"
#include "StructurePreparationData.h"
#include "StructurePreparationSettings.h"
#include <Core/Log.h>
#include <Molassembler/Graph.h>
#include <Molassembler/Interpret.h>
#include <Molassembler/Subgraphs.h>
#include <Swoose/Utilities/TopologyUtils.h>
#include <Utils/Bonds/BondDetector.h>
#include <Utils/Geometry/ElementInfo.h>
#include <Utils/IO/ChemicalFileFormats/ChemicalFileHandler.h>
#include <Utils/IO/NativeFilenames.h>
#include <Utils/Solvation/SoluteSolventComplex.h>
#include <algorithm>
#include <utility>
Functions | |
void | Scine::StructurePreparation::StructurePreparationHelper::performInitialCheck (const StructurePreparationFiles &files, int mode, std::shared_ptr< Utils::Settings > settings) |
At the beginning of each step, this function evaluates if the required files are present. More... | |
std::string | Scine::StructurePreparation::StructurePreparationHelper::indexToAtomType (StructurePreparationData &data, int index) |
void | Scine::StructurePreparation::StructurePreparationHelper::getSideChainNeighbors (StructurePreparationData &data, int atomIndex, std::list< int > &atomsToAdd) |
bool | Scine::StructurePreparation::StructurePreparationHelper::compareByIndex (const ProteinAtom &a, const ProteinAtom &b) |
void | Scine::StructurePreparation::StructurePreparationHelper::performGraphAnalysisOnStructure (StructurePreparationData &data, const Utils::AtomCollection &structure) |
This function separates the structure into a protein and a nonregular_container subsystem by performing a molassembler subgraph matching with all essential amino acids. | |
void | Scine::StructurePreparation::StructurePreparationHelper::updateNonRegContainerVector (StructurePreparationData &data) |
void | Scine::StructurePreparation::StructurePreparationHelper::findTermini (StructurePreparationData &data, std::list< int > &atomsToTransferToNonRegContainer) |
void | Scine::StructurePreparation::StructurePreparationHelper::moveAtomsFromProteinToNonRegContainer (StructurePreparationData &data, const std::list< int > &atomsToMove) |
void | Scine::StructurePreparation::StructurePreparationHelper::reevaluateConnectivityForAminoAcids (StructurePreparationData &data) |
This function constructs each amino acid residue by recursively following the bonds along each side chain and subsequently performs a subgraph matching with the amino acid that is expected. | |
void | Scine::StructurePreparation::StructurePreparationHelper::updatePdbPreparationData (StructurePreparationData &data, Utils::AtomCollection &structure) |
A method that updates several objects in the StructurePreparationData object. | |
void | Scine::StructurePreparation::StructurePreparationHelper::removeAtomsFromStructure (Utils::AtomCollection &structure, std::list< int > atomsToRemove) |
Removes atoms from a structure (required, if protonation state is changed). | |
void | Scine::StructurePreparation::StructurePreparationHelper::mapSubsystemIndicesToFullStructure (const Utils::AtomCollection &fullStructure, const Utils::AtomCollection &structure, std::vector< int > &indicesInStructure, std::vector< std::vector< int >> &subsystemMapping) |
void | Scine::StructurePreparation::StructurePreparationHelper::handleBoundariesBetweenProteinAndNonRegContainer (StructurePreparationData &data) |
After combination of (modified) substructures, the covalent bonds at the subsystem boundaries must be fixed (superfluous hydrogens must be removed). | |
Utils::AtomCollection | Scine::StructurePreparation::StructurePreparationHelper::addSolvation (StructurePreparationData &data, std::shared_ptr< Utils::Settings > settings) |
Solvates the structure with a number of solvent shells that can be set as a setting. | |
void | Scine::StructurePreparation::StructurePreparationHelper::mergeProteinAndNonRegContainer (StructurePreparationData &data, const StructurePreparationFiles &files) |
Merges the substructures. | |
std::vector< TitrableSite > | Scine::StructurePreparation::StructurePreparationHelper::collectTitrableSites (StructurePreparationData &data) |
Searches for titrable amino acids in the structure. | |
void | Scine::StructurePreparation::StructurePreparationHelper::determineChargedSites (std::vector< int > &listOfNegatives, std::vector< int > &listOfPositives, const StructurePreparationData &data) |
Evaluates, which sites are charged, and appends the corresponding atom indices to the vectors listOfPositives, and listOfNegatives,. | |