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gmx::QMMMInputGenerator Class Reference

#include <gromacs/applied_forces/qmmm/qmmminputgenerator.h>


Class that takes QMMMParameters, Coordinates, Point charges, Box dimensions, pbcType. Generates QM/MM sample input parameters and pdb-style coordinates for CP2K. Input are generated as std::string objects which can be stored in tpr KVT and/or flushed into the files.

Public Member Functions

 QMMMInputGenerator (const QMMMParameters &parameters, PbcType pbcType, const matrix box, ArrayRef< const real > q, ArrayRef< const RVec > x)
 Construct QMMMInputGenerator from its parameters. More...
std::string generateCP2KInput () const
 Generates sample CP2K input file. More...
std::string generateCP2KPdb () const
 Generates PDB file suitable for usage with CP2K. In that PDB file Point Charges of MM atoms are provided with Extended Beta field.
const matrix & qmBox () const
 Returns computed QM box dimensions.
const RVecqmTrans () const
 Returns computed translation vector in order to center QM atoms inside QM box.

Constructor & Destructor Documentation

gmx::QMMMInputGenerator::QMMMInputGenerator ( const QMMMParameters parameters,
PbcType  pbcType,
const matrix  box,
ArrayRef< const real q,
ArrayRef< const RVec x 

Construct QMMMInputGenerator from its parameters.

[in]parametersStructure with QMMM parameters
[in]pbcTypePeriodic boundary conditions
[in]boxMatrix with full box of the system
[in]qPoint charges of each atom in the system
[in]xCoordinates of each atom in the system

Member Function Documentation

std::string gmx::QMMMInputGenerator::generateCP2KInput ( ) const

Generates sample CP2K input file.

The documentation for this class was generated from the following files: