gmx::QMMMInputGenerator Class Reference

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

Description

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 RVec &	qmTrans () 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.

Parameters

[in]	parameters	Structure with QMMM parameters
[in]	pbcType	Periodic boundary conditions
[in]	box	Matrix with full box of the system
[in]	q	Point charges of each atom in the system
[in]	x	Coordinates of each atom in the system

Member Function Documentation

std::string gmx::QMMMInputGenerator::generateCP2KInput

(

)

const

Generates sample CP2K input file.

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

• src/gromacs/applied_forces/qmmm/qmmminputgenerator.h
• src/gromacs/applied_forces/qmmm/qmmminputgenerator.cpp