MoleculeInformation Struct Reference

#include <gromacs/gmxpreprocess/grompp_impl.h>

Collaboration diagram for MoleculeInformation:

Description

Holds the molecule information during preprocessing.

Public Member Functions
void	initMolInfo ()
	Initializer. More...
void	partialCleanUp ()
	Partial clean up function. More...
void	fullCleanUp ()
	Full clean up function. More...

Public Attributes
char **	name = nullptr
	Name of the molecule.
int	nrexcl = 0
	Number of exclusions per atom.
bool	bProcessed = false
	Has the mol been processed.
t_atoms	atoms
	Atoms in the moelcule.
t_block	mols
	Molecules separated in datastructure.
gmx::ListOfLists< int >	excls
	Exclusions in the molecule.
std::array< InteractionsOfType, F_NRE >	interactions
	Interactions of a defined type.

Member Function Documentation

void MoleculeInformation::fullCleanUp

(

)

Full clean up function.

Should be removed once the destructor can always do this.

void MoleculeInformation::initMolInfo

(

)

Initializer.

This should be removed as soon as the underlying datastructures have been cleaned up to use proper initialization and can be copy constructed.

void MoleculeInformation::partialCleanUp

(

)

Partial clean up function.

Should be removed once this datastructure actually owns all its own memory and elements of it are not stolen by other structures and properly copy constructed or moved. Cleans up the mols and plist datastructures but not cgs and excls.

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

• src/gromacs/gmxpreprocess/grompp_impl.h
• src/gromacs/gmxpreprocess/grompp.cpp