Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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QmmmHelpers.cpp File Reference
Include dependency graph for QmmmHelpers.cpp:

Functions

std::vector< double > Scine::Qmmm::QmmmHelpers::writeChargesAndPositionsAsList (const Utils::AtomCollection &structure, const ChargeRedistributionResult &chargeRedistributionResult, const std::vector< int > &listOfQmAtoms)
 
void Scine::Qmmm::QmmmHelpers::writePointChargesFile (const Utils::PositionCollection &positions, const ChargeRedistributionResult &chargeRedistributionResult, const std::vector< int > &listOfQmAtoms, const std::string &filename, bool writeTurbomoleFormat)
 Writes the point charges of the MM region to a file needed by ORCA. More...
 
Utils::AtomCollection Scine::Qmmm::QmmmHelpers::createQmRegion (const std::vector< int > &listOfQmAtoms, const Utils::AtomCollection &structure, const std::vector< std::list< int >> &listsOfNeighbors, const std::string &xyzFilename, std::vector< int > &mmBoundaryAtoms)
 Creates the QM region from the whole structure. More...
 
void Scine::Qmmm::QmmmHelpers::checkValidityOfQmRegion (const std::vector< int > &listOfQmAtoms, const Utils::AtomCollection &structure)
 Checks the validity of the selected QM region. More...
 
void Scine::Qmmm::QmmmHelpers::addAllLinkAtoms (Utils::AtomCollection &qmRegion, const Utils::AtomCollection &fullStructure, const std::vector< std::list< int >> &listsOfNeighbors, const std::vector< int > &listOfQmAtoms, std::vector< int > &mmBoundaryAtoms)
 Adds the link atoms to the QM region. More...
 
void Scine::Qmmm::QmmmHelpers::addOneLinkAtom (Utils::AtomCollection &qmRegion, const Utils::Atom &qmAtom, const Utils::Atom &mmAtom)
 Adds a single link atom where a bond between two given atoms exists in the full molecular structure. More...
 
ChargeRedistributionResult Scine::Qmmm::QmmmHelpers::getRedistributedCharges (std::vector< double > charges, const Utils::PositionCollection &positions, const std::vector< int > &mmBoundaryAtoms, const std::vector< std::list< int >> &listsOfNeighbors, const std::vector< int > &listOfQmAtoms, const std::string &scheme)
 Performs a charge redistribution, so that the MM atoms close to the QM-MM boundary carry no charge. More...
 

Detailed Description