InteractionsOfType Struct Reference

#include <gromacs/gmxpreprocess/grompp_impl.h>

Description

A set of interactions of a given type (found in the enumeration in ifunc.h), complete with atom indices and force field function parameters.

This is used for containing the data obtained from the lists of interactions of a given type in a [moleculetype] topology file definition.

Public Member Functions
size_t	size () const
	Number of parameters.
std::size_t	ncmap () const
	Elements in cmap grid data.
std::size_t	nct () const
	Number of elements in cmapAtomTypes.

Public Attributes
std::vector< InteractionOfType >	interactionTypes
	The different parameters in the system.
std::optional< int >	cmapGridSpacing_
	CMAP grid spacing, when used.
int	numCmaps_ = -1
	Number of CMAP dihedral angle pairs.
std::vector< real >	cmap
	CMAP grid data.
std::vector< int >	cmapAtomTypes
	The five atomtypes followed by a number that identifies the type.
std::vector< std::string >	cmapResTypes_
	The five residue types followed by empty string for alignment with cmapAtomTypes.
std::set< std::array < std::string, 4 > >	leapDihedralTypes_
	Processed dihedral types. More...
std::set< std::array< int, 4 > >	leapDihedralIndices_
	Processed dihedrals. More...
size_t	numLeapReorderingNotNecessary = 0
	Number of dihedrals kept ordered as encountered. More...
size_t	numLeapReorderingPerformed = 0
	Number of reordered dihedrals. More...

Member Data Documentation

std::set<std::array<int, 4> > InteractionsOfType::leapDihedralIndices_

Processed dihedrals.

When Amber LEaP-like ordering is used, only dihedrals after the first one of the same type should be reordered. To enable this behavior, the list of first encountered dihedrals of each type (i.e. those not reordered) is kept during processing.

std::set<std::array<std::string, 4> > InteractionsOfType::leapDihedralTypes_

Processed dihedral types.

When Amber LEaP-like ordering is used, only dihedrals after the first one of the same type should be reordered. To enable this behavior, the list of previously matched dihedral types is kept during processing.

size_t InteractionsOfType::numLeapReorderingNotNecessary = 0

Number of dihedrals kept ordered as encountered.

Dihedrals encountered already ordered alphabetically by atom type and matching Amber LEaP.

size_t InteractionsOfType::numLeapReorderingPerformed = 0

Number of reordered dihedrals.

Dihedrals reordered alphabetically by atom type to match Amber LEaP.

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The documentation for this struct was generated from the following file:

• src/gromacs/gmxpreprocess/grompp_impl.h