StructurePreparationIO.cpp File Reference

#include "StructurePreparationIO.h"
#include "Protonation/TitrationData.h"
#include "SpecialCaseHandler.h"
#include "StructurePreparationData.h"
#include "StructurePreparationHelper.h"
#include <Core/Log.h>
#include <Utils/Geometry/ElementInfo.h>
#include <Utils/IO/ChemicalFileFormats/ChemicalFileHandler.h>
#include <Utils/IO/ChemicalFileFormats/FormattedStreamHandler.h>
#include <Utils/IO/NativeFilenames.h>
#include <fstream>
#include <iomanip>

Include dependency graph for StructurePreparationIO.cpp:

Functions
void	Scine::StructurePreparation::StructurePreparationIO::xyzToPdb (const std::string &xyzFile, const std::string &pdbFile)
	Converts an xyz file to an internal pdb file that fits the file format requirements for openbabel.
void	Scine::StructurePreparation::StructurePreparationIO::writeAtomicInfoFileForProtein (const StructurePreparationData &data, const std::string &atomicInfoFile)
	Writes the atomic info to a file.
void	Scine::StructurePreparation::StructurePreparationIO::addAtomicInformationForNonRegContainer (StructurePreparationFiles &files, std::vector< std::vector< int >> subsystemMapping)
	This function parses the user-generated atomic info file for the nonRegContainer, maps the nonRegContainer indices to the full structure and appends the information to the global atomic info file.
std::string	Scine::StructurePreparation::StructurePreparationIO::getSuffix (const bfs::path &filepath)
void	Scine::StructurePreparation::StructurePreparationIO::writePdbFileWithResidueSpecifier (const StructurePreparationData &data, const std::string &proteinFile, Core::Log &log)

Detailed Description

Copyright

This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.
See LICENSE.txt for details.