#include <boost/filesystem.hpp>
#include <string>
#include <vector>
Go to the source code of this file.
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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.
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void | Scine::StructurePreparation::StructurePreparationIO::writeAtomicInfoFileForProtein (const StructurePreparationData &data, const std::string &atomicInfoFile) |
| Writes the atomic info to a file.
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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.
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std::string | Scine::StructurePreparation::StructurePreparationIO::getSuffix (const bfs::path &filepath) |
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void | Scine::StructurePreparation::StructurePreparationIO::writePdbFileWithResidueSpecifier (const StructurePreparationData &data, const std::string &proteinFile, Core::Log &log) |
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- 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.