gmx::PositionCalculationCollection::Impl Class Reference

Collaboration diagram for gmx::PositionCalculationCollection::Impl:

Description

Private implementation class for PositionCalculationCollection.

Public Member Functions
void	insertCalculation (gmx_ana_poscalc_t *pc, gmx_ana_poscalc_t *before)
	Inserts a position calculation structure into its collection. More...
void	removeCalculation (gmx_ana_poscalc_t *pc)
	Removes a position calculation structure from its collection. More...
gmx_ana_poscalc_t *	createCalculation (e_poscalc_t type, int flags)
	Creates a new position calculation. More...
ArrayRef< const int >	getFrameIndices (int size, int index[])
	Maps given topology indices into frame indices. More...

Public Attributes
const gmx_mtop_t *	top_
	Topology data. More...
gmx_ana_poscalc_t *	first_
	Pointer to the first data structure.
gmx_ana_poscalc_t *	last_
	Pointer to the last data structure.
bool	bInit_
	Whether the collection has been initialized for evaluation.
std::vector< int >	mapToFrameAtoms_
	Mapping from topology atoms to frame atoms (one index for each topology atom).
std::vector< int >	tmpFrameAtoms_
	Working array for updating positions.

Member Function Documentation

gmx_ana_poscalc_t * gmx::PositionCalculationCollection::Impl::createCalculation	(	e_poscalc_t	type,
		int	flags
	)

Creates a new position calculation.

Parameters

[in]	type	Type of calculation.
[in]	flags	Flags for setting calculation options (see documentation of the flags).

Does not throw currently, but may throw std::bad_alloc in the future.

This method contains the actual implementation of the similarly named method in the parent class.

ArrayRef<const int> gmx::PositionCalculationCollection::Impl::getFrameIndices ( int  size, int  index[]  )

inline

Maps given topology indices into frame indices.

Only one position calculation at a time needs to access this (and there are also other thread-unsafe constructs here), so a temporary array is used to avoid repeated memory allocation.

void gmx::PositionCalculationCollection::Impl::insertCalculation	(	gmx_ana_poscalc_t *	pc,
		gmx_ana_poscalc_t *	before
	)

Inserts a position calculation structure into its collection.

Parameters

pc	Data structure to insert.
before	Data structure before which to insert (NULL = insert at end).

Inserts pc to its collection before before. If before is NULL, pc is appended to the list.

void gmx::PositionCalculationCollection::Impl::removeCalculation

(

gmx_ana_poscalc_t *

pc

)

Removes a position calculation structure from its collection.

Parameters

pc	Data structure to remove.

Removes pc from its collection.

Member Data Documentation

const gmx_mtop_t* gmx::PositionCalculationCollection::Impl::top_

Topology data.

Can be NULL if none of the calculations require topology data or if setTopology() has not been called.

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

• src/gromacs/selection/poscalc.cpp