Scine::StructurePreparation::StructurePreparationFiles Struct Reference

Collaboration diagram for Scine::StructurePreparation::StructurePreparationFiles:

Public Member Functions
void	initialize ()

Public Attributes
Default	d
std::string	proteinFile
	The path to the protein structure file.
std::string	nonRegContainerFile
	The path to the nonRegContainer structure file.
std::string	protonatedProteinFile
	The path to the protonated protein file. Note that per default, all pH sensitive groups are protonated according to their uncharged reference state.
std::string	protonatedNonRegContainerFile
	The path to the protonated nonRegContainer file.
std::string	atomicInfoFile
	The path to the atomic info file for the protein.
std::string	nonRegContainerInfoFile
	The path to the atomic info file for the nonRegContainer.
std::string	systemFile
	The path to which the final processed structure is written.
std::string	connectivityFile
	The Connectivity file that is automatically generated during the preparation.
std::string	preparationDataDirectory
	The parent directory for all structure preparation data.
std::string	workingDirectory
	The working directory.
std::string	titrationSitesFile
	This file contains the atom index and the residue name of a pH sensible atom.

---

The documentation for this struct was generated from the following file:

• src/Swoose/Swoose/StructurePreparation/StructurePreparationData.h