5#ifndef MARDYN_TEMPERATUREPROFILE_H
6#define MARDYN_TEMPERATUREPROFILE_H
8#include "ProfileBase.h"
9#include "plugins/SpatialProfile.h"
20 _dofProfile(dofProf), _kineticProfile(kinProf), _localProfile(), _globalProfile() {
24 _localProfile[uID] += 1;
27 domainDecomp->collCommAppendLongDouble(_localProfile[uID]);
30 _globalProfile[uID] = domainDecomp->collCommGetLongDouble();
32 void output(
string prefix,
long unsigned accumulatedDatasets)
final;
33 void reset(
unsigned long uID)
final {
34 _localProfile[uID] = 0.0;
35 _globalProfile[uID] = 0.0;
44 std::map<unsigned, long double> _localProfile;
46 std::map<unsigned, long double> _globalProfile;
48 void writeDataEntry(
unsigned long uID, ofstream &outfile)
const final;
Records (NO OUTPUT) the DOF of molecules per bin specified by Sampling grid in KartesianProfile.
Definition: DOFProfile.h:15
handle boundary region and multiple processes
Definition: DomainDecompBase.h:51
FullMolecule modeled as LJ sphere with point polarities.
Definition: FullMolecule.h:18
Records (NO OUTPUT) the 2xKinetic Profile of molecules per bin specified by Sampling grid in Kartesia...
Definition: KineticProfile.h:14
Base class for all Profile outputs used by KartesianProfile.
Definition: ProfileBase.h:34
Outputs the temperature of molecules per bin specified by Sampling grid in KartesianProfile.
Definition: TemperatureProfile.h:17
void reset(unsigned long uID) final
Used to reset all array contents for a specific uID in order to start the next recording timeframe.
Definition: TemperatureProfile.h:33
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 corres...
Definition: TemperatureProfile.h:23
void collectRetrieve(DomainDecompBase *domainDecomp, unsigned long uID) final
Get global values after AllReduceSum per bin. Write to e.g. _globalProfile.
Definition: TemperatureProfile.h:29
void output(string prefix, long unsigned accumulatedDatasets) final
Whatever is necessary to output for this profile.
Definition: TemperatureProfile.cpp:10
void collectAppend(DomainDecompBase *domainDecomp, unsigned long uID) final
Append all necessary communication per bin to the DomainDecomposition. Append from e....
Definition: TemperatureProfile.h:26
int comms() final
1D profiles like a number density profile should return 1 here. 3D profiles that have 3 entries per b...
Definition: TemperatureProfile.h:37