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MoleculeInformation Struct Reference

#include <gromacs/gmxpreprocess/grompp_impl.h>

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 excl_set = false
 Have exclusions been generated?.
 
bool bProcessed = false
 Has the mol been processed.
 
t_atoms atoms
 Atoms in the moelcule.
 
t_block mols
 Molecules separated in datastructure.
 
t_blocka 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.


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