Functions
std::string	moduleName ()
	Helper function to make a std::string containing the module name.

std::tuple< std::vector< int > , std::vector< real > , std::vector < LinkFrontierAtom > >	preprocessTopology (gmx_mtop_t mtop, ArrayRef< const Index > qmIndices, real qmC, const MDLogger &logger, WarningHandler wi)
	Helper function to preprocess topology for QMMM.

Variables

const std::string	c_activeTag_ = "active"
	Following Tags denotes names of parameters from .mdp file. More...

const std::string	c_qmGroupTag_ = "qmgroup"

const std::string	c_qmChargeTag_ = "qmcharge"

const std::string	c_qmMultTag_ = "qmmultiplicity"

const std::string	c_qmMethodTag_ = "qmmethod"

const std::string	c_qmUserInputFileNameTag_ = "qmfilenames"


const std::string	c_atomNumbersTag_ = "atomnumbers"
	This tags for parameters which will be generated during grompp and stored into *.tpr file via KVT.

const std::string	c_mmGroupTag_ = "mmgroup"

const std::string	c_qmLinkTag_ = "qmlink"

const std::string	c_mmLinkTag_ = "mmlink"

const std::string	c_qmInputTag_ = "qminput"

const std::string	c_qmPdbTag_ = "qmpdb"

const std::string	c_qmBoxTag_ = "qmbox"

const std::string	c_qmTransTag_ = "qmtrans"

Variable Documentation

const std::string gmx::anonymous_namespace{qmmmoptions.cpp}::c_activeTag_ = "active"

Following Tags denotes names of parameters from .mdp file.

Functions