qmmminputgenerator.cpp File Reference

#include "gmxpre.h"
#include "qmmminputgenerator.h"
#include <cmath>
#include <cstddef>
#include <array>
#include <vector>
#include "gromacs/applied_forces/qmmm/qmmmtypes.h"
#include "gromacs/math/units.h"
#include "gromacs/utility/enumerationhelpers.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/gmxassert.h"
#include "gromacs/utility/stringutil.h"
#include "gromacs/utility/vec.h"

Include dependency graph for qmmminputgenerator.cpp:

Description

Implements input generator class for CP2K QMMM.

Author

Dmitry Morozov dmitr.nosp@m.y.mo.nosp@m.rozov.nosp@m.@jyu.nosp@m..fi

Functions
bool	gmx::anonymous_namespace{qmmminputgenerator.cpp}::isBuiltInFunctional (QMMMQMMethod method)
bool	gmx::anonymous_namespace{qmmminputgenerator.cpp}::isXtbMethod (QMMMQMMethod method)
bool	gmx::anonymous_namespace{qmmminputgenerator.cpp}::isTightBindingMethod (QMMMQMMethod method)
int	gmx::anonymous_namespace{qmmminputgenerator.cpp}::nextFftFriendlyGridSize (int minimumSize)
	Helper function that returns the next number >= minimumSize that is a product of 2, 3 and 5 only. More...
std::array< int, DIM >	gmx::anonymous_namespace{qmmminputgenerator.cpp}::spmeGridForBox (const matrix &box)
	Helper function that calculates SPME grid sizes for a given box. More...
std::string	gmx::anonymous_namespace{qmmminputgenerator.cpp}::generateSpmeEwaldSection (const char *indentation, const std::array< int, DIM > &grid)
	Helper function that generates &EWALD section for CP2K input for usage of SPME. More...
float	gmx::anonymous_namespace{qmmminputgenerator.cpp}::minBoxVectorNorm (const matrix &box)
	Helper function that returns the minimum length among box vectors. More...

Variables
static const EnumerationArray < QMMMQMMethod, std::array < const char *, 10 > >	gmx::anonymous_namespace{qmmminputgenerator.cpp}::sc_functionalParameters