OpenMD  2.5
Molecular Dynamics in the Open
OpenMD::Stats Class Reference

#include <Stats.hpp>

Classes

struct  StatsData
 

Public Types

enum  StatsIndex {
  BEGININDEX = 0, TIME = BEGININDEX, TOTAL_ENERGY, POTENTIAL_ENERGY,
  KINETIC_ENERGY, TEMPERATURE, PRESSURE, VOLUME,
  HULLVOLUME, GYRVOLUME, CONSERVED_QUANTITY, TRANSLATIONAL_KINETIC,
  ROTATIONAL_KINETIC, ELECTRONIC_KINETIC, LONG_RANGE_POTENTIAL, VANDERWAALS_POTENTIAL,
  ELECTROSTATIC_POTENTIAL, METALLIC_POTENTIAL, HYDROGENBONDING_POTENTIAL, RECIPROCAL_POTENTIAL,
  SURFACE_POTENTIAL, SHORT_RANGE_POTENTIAL, BOND_POTENTIAL, BEND_POTENTIAL,
  DIHEDRAL_POTENTIAL, INVERSION_POTENTIAL, RAW_POTENTIAL, RESTRAINT_POTENTIAL,
  PRESSURE_TENSOR, SYSTEM_DIPOLE, SYSTEM_QUADRUPOLE, TAGGED_PAIR_DISTANCE,
  SHADOWH, HELFANDMOMENT, HEATFLUX, ELECTRONIC_TEMPERATURE,
  COM, COM_VELOCITY, ANGULAR_MOMENTUM, POTENTIAL_SELECTION,
  NET_CHARGE, CHARGE_MOMENTUM, ENDINDEX
}
 
typedef bitset< ENDINDEX-BEGININDEXStatsBitSet
 
typedef map< string, StatsIndexStatsMapType
 

Public Member Functions

 Stats (SimInfo *info)
 
virtual ~Stats ()
 
void parseStatFileFormat (const std::string &format)
 
int getPrecision ()
 
void collectStats ()
 
std::string getStatsReport ()
 
StatsBitSet getStatsMask ()
 
StatsMapType getStatsMap ()
 
void setStatsMask (StatsBitSet mask)
 
string getTitle (int index)
 
string getUnits (int index)
 
string getDataType (int index)
 
int getIntData (int index)
 
RealType getRealData (int index)
 
Vector3d getVectorData (int index)
 
potVec getPotVecData (int index)
 
Mat3x3d getMatrixData (int index)
 
int getIntAverage (int index)
 
RealType getRealAverage (int index)
 
Vector3d getVectorAverage (int index)
 
potVec getPotVecAverage (int index)
 
Mat3x3d getMatrixAverage (int index)
 
int getIntError (int index)
 
RealType getRealError (int index)
 
Vector3d getVectorError (int index)
 
potVec getPotVecError (int index)
 
Mat3x3d getMatrixError (int index)
 

Private Member Functions

void init ()
 

Private Attributes

SimInfoinfo_
 
bool isInit_
 
vector< StatsDatadata_
 
StatsBitSet statsMask_
 
StatsMapType statsMap_
 

Detailed Description

Definition at line 57 of file Stats.hpp.

Member Typedef Documentation

◆ StatsBitSet

Definition at line 112 of file Stats.hpp.

◆ StatsMapType

Definition at line 113 of file Stats.hpp.

Member Enumeration Documentation

◆ StatsIndex

Enumerator
BEGININDEX 
TIME 
TOTAL_ENERGY 
POTENTIAL_ENERGY 
KINETIC_ENERGY 
TEMPERATURE 
PRESSURE 
VOLUME 
HULLVOLUME 
GYRVOLUME 
CONSERVED_QUANTITY 
TRANSLATIONAL_KINETIC 
ROTATIONAL_KINETIC 
ELECTRONIC_KINETIC 
LONG_RANGE_POTENTIAL 
VANDERWAALS_POTENTIAL 
ELECTROSTATIC_POTENTIAL 
METALLIC_POTENTIAL 
HYDROGENBONDING_POTENTIAL 
RECIPROCAL_POTENTIAL 
SURFACE_POTENTIAL 
SHORT_RANGE_POTENTIAL 
BOND_POTENTIAL 
BEND_POTENTIAL 
DIHEDRAL_POTENTIAL 
INVERSION_POTENTIAL 
RAW_POTENTIAL 
RESTRAINT_POTENTIAL 
PRESSURE_TENSOR 
SYSTEM_DIPOLE 
SYSTEM_QUADRUPOLE 
TAGGED_PAIR_DISTANCE 
SHADOWH 
HELFANDMOMENT 
HEATFLUX 
ELECTRONIC_TEMPERATURE 
COM 
COM_VELOCITY 
ANGULAR_MOMENTUM 
POTENTIAL_SELECTION 
NET_CHARGE 
CHARGE_MOMENTUM 
ENDINDEX 

Definition at line 59 of file Stats.hpp.

Constructor & Destructor Documentation

◆ Stats()

OpenMD::Stats::Stats ( SimInfo info)

Definition at line 50 of file Stats.cpp.

References init(), and isInit_.

◆ ~Stats()

OpenMD::Stats::~Stats ( )
virtual

Definition at line 473 of file Stats.cpp.

References data_, and statsMap_.

Member Function Documentation

◆ collectStats()

void OpenMD::Stats::collectStats ( )

Definition at line 493 of file Stats.cpp.

References ANGULAR_MOMENTUM, BEND_POTENTIAL, BOND_POTENTIAL, CHARGE_MOMENTUM, COM, COM_VELOCITY, CONSERVED_QUANTITY, data_, DIHEDRAL_POTENTIAL, ELECTRONIC_KINETIC, ELECTRONIC_TEMPERATURE, OpenMD::ELECTROSTATIC_FAMILY, ELECTROSTATIC_POTENTIAL, OpenMD::Thermo::getAngularMomentum(), OpenMD::Snapshot::getBendPotential(), OpenMD::Snapshot::getBondPotential(), OpenMD::Thermo::getChargeMomentum(), OpenMD::Thermo::getCom(), OpenMD::Thermo::getComVel(), OpenMD::Snapshot::getConservedQuantity(), OpenMD::SnapshotManager::getCurrentSnapshot(), OpenMD::Thermo::getElectronicKinetic(), OpenMD::Thermo::getElectronicTemperature(), OpenMD::Thermo::getGyrationalVolume(), OpenMD::Thermo::getHeatFlux(), OpenMD::Thermo::getHullVolume(), OpenMD::Snapshot::getInversionPotential(), OpenMD::Thermo::getKinetic(), OpenMD::Snapshot::getLongRangePotential(), OpenMD::Snapshot::getLongRangePotentials(), OpenMD::Thermo::getNetCharge(), OpenMD::Thermo::getPotential(), OpenMD::Thermo::getPressure(), OpenMD::Thermo::getPressureTensor(), OpenMD::Snapshot::getRawPotential(), OpenMD::Snapshot::getReciprocalPotential(), OpenMD::Snapshot::getRestraintPotential(), OpenMD::Thermo::getRotationalKinetic(), OpenMD::Thermo::getSelectionPotentials(), OpenMD::Snapshot::getShortRangePotential(), OpenMD::SimInfo::getSnapshotManager(), OpenMD::Snapshot::getSurfacePotential(), OpenMD::Thermo::getSystemDipole(), OpenMD::Thermo::getSystemQuadrupole(), OpenMD::Thermo::getTaggedAtomPairDistance(), OpenMD::Thermo::getTemperature(), OpenMD::Snapshot::getTime(), OpenMD::Snapshot::getTorsionPotential(), OpenMD::Thermo::getTotalEnergy(), OpenMD::Thermo::getTranslationalKinetic(), OpenMD::Thermo::getVolume(), GYRVOLUME, HEATFLUX, HULLVOLUME, OpenMD::HYDROGENBONDING_FAMILY, HYDROGENBONDING_POTENTIAL, info_, INVERSION_POTENTIAL, KINETIC_ENERGY, LONG_RANGE_POTENTIAL, OpenMD::METALLIC_FAMILY, METALLIC_POTENTIAL, NET_CHARGE, POTENTIAL_ENERGY, POTENTIAL_SELECTION, PRESSURE, PRESSURE_TENSOR, RAW_POTENTIAL, RECIPROCAL_POTENTIAL, RESTRAINT_POTENTIAL, ROTATIONAL_KINETIC, SHORT_RANGE_POTENTIAL, statsMask_, SURFACE_POTENTIAL, SYSTEM_DIPOLE, SYSTEM_QUADRUPOLE, TAGGED_PAIR_DISTANCE, TEMPERATURE, TIME, TOTAL_ENERGY, TRANSLATIONAL_KINETIC, OpenMD::VANDERWAALS_FAMILY, VANDERWAALS_POTENTIAL, and VOLUME.

Referenced by OpenMD::VelocityVerletIntegrator::initialize(), and OpenMD::VelocityVerletIntegrator::postStep().

◆ getDataType()

std::string OpenMD::Stats::getDataType ( int  index)

Definition at line 488 of file Stats.cpp.

References data_, and ENDINDEX.

Referenced by getStatsReport(), and OpenMD::StatWriter::writeStat().

◆ getIntAverage()

int OpenMD::Stats::getIntAverage ( int  index)

Definition at line 662 of file Stats.cpp.

References data_, and ENDINDEX.

◆ getIntData()

int OpenMD::Stats::getIntData ( int  index)

Definition at line 631 of file Stats.cpp.

References data_, and ENDINDEX.

◆ getIntError()

int OpenMD::Stats::getIntError ( int  index)

Definition at line 693 of file Stats.cpp.

References data_, and ENDINDEX.

◆ getMatrixAverage()

Mat3x3d OpenMD::Stats::getMatrixAverage ( int  index)

Definition at line 686 of file Stats.cpp.

References data_, and ENDINDEX.

Referenced by getStatsReport().

◆ getMatrixData()

Mat3x3d OpenMD::Stats::getMatrixData ( int  index)

Definition at line 655 of file Stats.cpp.

References data_, and ENDINDEX.

Referenced by OpenMD::StatWriter::writeMatrix().

◆ getMatrixError()

Mat3x3d OpenMD::Stats::getMatrixError ( int  index)

Definition at line 717 of file Stats.cpp.

References data_, and ENDINDEX.

Referenced by getStatsReport().

◆ getPotVecAverage()

potVec OpenMD::Stats::getPotVecAverage ( int  index)

Definition at line 680 of file Stats.cpp.

References data_, and ENDINDEX.

Referenced by getStatsReport().

◆ getPotVecData()

potVec OpenMD::Stats::getPotVecData ( int  index)

Definition at line 649 of file Stats.cpp.

References data_, and ENDINDEX.

Referenced by OpenMD::StatWriter::writePotVec().

◆ getPotVecError()

potVec OpenMD::Stats::getPotVecError ( int  index)

Definition at line 711 of file Stats.cpp.

References data_, and ENDINDEX.

Referenced by getStatsReport().

◆ getPrecision()

int OpenMD::Stats::getPrecision ( )

Definition at line 447 of file Stats.cpp.

References OpenMD::SimInfo::getSimParams(), and info_.

Referenced by OpenMD::StatWriter::writeStat().

◆ getRealAverage()

RealType OpenMD::Stats::getRealAverage ( int  index)

Definition at line 668 of file Stats.cpp.

References data_, and ENDINDEX.

Referenced by getStatsReport().

◆ getRealData()

RealType OpenMD::Stats::getRealData ( int  index)

Definition at line 637 of file Stats.cpp.

References data_, and ENDINDEX.

Referenced by getStatsReport(), and OpenMD::StatWriter::writeReal().

◆ getRealError()

RealType OpenMD::Stats::getRealError ( int  index)

Definition at line 699 of file Stats.cpp.

References data_, and ENDINDEX.

Referenced by getStatsReport().

◆ getStatsMap()

Stats::StatsMapType OpenMD::Stats::getStatsMap ( )

Definition at line 727 of file Stats.cpp.

References statsMap_.

◆ getStatsMask()

Stats::StatsBitSet OpenMD::Stats::getStatsMask ( )

Definition at line 724 of file Stats.cpp.

References statsMask_.

Referenced by OpenMD::StatWriter::writeStat(), and OpenMD::StatWriter::writeTitle().

◆ getStatsReport()

◆ getTitle()

◆ getUnits()

std::string OpenMD::Stats::getUnits ( int  index)

Definition at line 483 of file Stats.cpp.

References data_, and ENDINDEX.

Referenced by getStatsReport(), and OpenMD::StatWriter::writeTitle().

◆ getVectorAverage()

Vector3d OpenMD::Stats::getVectorAverage ( int  index)

Definition at line 674 of file Stats.cpp.

References data_, and ENDINDEX.

Referenced by getStatsReport().

◆ getVectorData()

Vector3d OpenMD::Stats::getVectorData ( int  index)

Definition at line 643 of file Stats.cpp.

References data_, and ENDINDEX.

Referenced by OpenMD::StatWriter::writeVector().

◆ getVectorError()

Vector3d OpenMD::Stats::getVectorError ( int  index)

Definition at line 705 of file Stats.cpp.

References data_, and ENDINDEX.

Referenced by getStatsReport().

◆ init()

◆ parseStatFileFormat()

void OpenMD::Stats::parseStatFileFormat ( const std::string &  format)

◆ setStatsMask()

void OpenMD::Stats::setStatsMask ( Stats::StatsBitSet  mask)

Definition at line 730 of file Stats.cpp.

References statsMask_.

Member Data Documentation

◆ data_

◆ info_

SimInfo* OpenMD::Stats::info_
private

Definition at line 149 of file Stats.hpp.

Referenced by collectStats(), getPrecision(), and init().

◆ isInit_

bool OpenMD::Stats::isInit_
private

Definition at line 151 of file Stats.hpp.

Referenced by Stats().

◆ statsMap_

StatsMapType OpenMD::Stats::statsMap_
private

Definition at line 154 of file Stats.hpp.

Referenced by getStatsMap(), init(), parseStatFileFormat(), and ~Stats().

◆ statsMask_

StatsBitSet OpenMD::Stats::statsMask_
private

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