VirialProfile Class Reference

Inheritance diagram for VirialProfile:

Public Member Functions
	VirialProfile (DensityProfile *densProf)
void	record (Molecule &mol, unsigned long uID) final
	The recording step defines what kind of data needs to be recorded for a single molecule with a corresponding uID. More...
void	collectAppend (DomainDecompBase *domainDecomp, unsigned long uID) final
	Append all necessary communication per bin to the DomainDecomposition. Append from e.g. _localProfile. More...
void	collectRetrieve (DomainDecompBase *domainDecomp, unsigned long uID) final
	Get global values after AllReduceSum per bin. Write to e.g. _globalProfile. More...
void	output (string prefix, long unsigned accumulatedDatasets) final
void	reset (unsigned long uID) final
	Used to reset all array contents for a specific uID in order to start the next recording timeframe. More...
int	comms () final
	1D profiles like a number density profile should return 1 here. 3D profiles that have 3 entries per bin that need to be communicated would need to return 3. Adjust as needed. Same number as commAppends in collectAppend. More...
Public Member Functions inherited from ProfileBase
virtual void	init (SamplingInformation &samplingInformation)
	Init function is given a pointer to the KartesianProfile object handling this profile. Same for all profiles. More...

Additional Inherited Members
Protected Member Functions inherited from ProfileBase
void	writeMatrix (ofstream &outfile)
	Matrix writing routine to avoid code duplication. More...
void	writeKartMatrix (ofstream &outfile)
void	writeSimpleMatrix (ofstream &outfile)
	STUB for simple Matrix output without headers. More...
void	writeCylMatrix (ofstream &outfile)
	cylinder Matrix output More...
Protected Attributes inherited from ProfileBase
string	_profilePrefix
SamplingInformation	_samplInfo
long	_accumulatedDatasets = -1

Member Function Documentation

collectAppend()

void VirialProfile::collectAppend ( DomainDecompBase *  domainDecomp, unsigned long  uID  )

inlinefinalvirtual

Append all necessary communication per bin to the DomainDecomposition. Append from e.g. _localProfile.

Parameters

domainDecomp	DomainDecomposition handling the communication.
uID	uID of molecule in sampling grid, needed to put data in right spot in the profile arrays.

Implements ProfileBase.

collectRetrieve()

void VirialProfile::collectRetrieve ( DomainDecompBase *  domainDecomp, unsigned long  uID  )

inlinefinalvirtual

Get global values after AllReduceSum per bin. Write to e.g. _globalProfile.

Parameters

domainDecomp	DomainDecomposition handling the communication.
uID	uID of molecule in sampling grid, needed to put data in right spot in the profile arrays.

Implements ProfileBase.

comms()

int VirialProfile::comms ( )

inlinefinalvirtual

1D profiles like a number density profile should return 1 here. 3D profiles that have 3 entries per bin that need to be communicated would need to return 3. Adjust as needed. Same number as commAppends in collectAppend.

Returns

Number of nedded communications per bin so the communicator can be setup correctly.

Implements ProfileBase.

output()

void VirialProfile::output ( string  prefix, long unsigned  accumulatedDatasets  )

finalvirtual

Special 1D output

Parameters

prefix
accumulatedDatasets

Implements ProfileBase.

record()

void VirialProfile::record ( Molecule &  mol, unsigned long  uID  )

inlinefinalvirtual

The recording step defines what kind of data needs to be recorded for a single molecule with a corresponding uID.

Parameters

mol	Reference to Molecule, needed to extract info such as velocity or Virial.
uID	uID of molecule in sampling grid, needed to put data in right spot in the profile arrays.

Implements ProfileBase.

reset()

void VirialProfile::reset ( unsigned long  uID )

inlinefinalvirtual

Used to reset all array contents for a specific uID in order to start the next recording timeframe.

Parameters

uID	uID of molecule in sampling grid, needed to put data in right spot in the profile arrays.

Implements ProfileBase.

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

• src/plugins/profiles/VirialProfile.h
• src/plugins/profiles/VirialProfile.cpp