OpenMD::Stats Class Reference

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 , METALLIC_EMBEDDING , METALLIC_PAIR ,   HYDROGENBONDING_POTENTIAL , RECIPROCAL_POTENTIAL , SURFACE_POTENTIAL , SHORT_RANGE_POTENTIAL ,   BOND_POTENTIAL , BEND_POTENTIAL , DIHEDRAL_POTENTIAL , INVERSION_POTENTIAL ,   RAW_POTENTIAL , RESTRAINT_POTENTIAL , EXCLUDED_POTENTIAL , PRESSURE_TENSOR ,   VIRIAL_TENSOR , SYSTEM_DIPOLE , SYSTEM_QUADRUPOLE , TAGGED_PAIR_DISTANCE ,   SHADOWH , HELFANDMOMENT , HEATFLUX , ELECTRONIC_TEMPERATURE ,   COM , COM_VELOCITY , ANGULAR_MOMENTUM , POTENTIAL_SELECTION ,   NET_CHARGE , CHARGE_MOMENTUM , CURRENT_DENSITY , ENDINDEX }
using	StatsBitSet = std::bitset<ENDINDEX - BEGININDEX>
using	StatsMapType = std::map<std::string, StatsIndex>

Public Member Functions
	Stats (SimInfo *info)
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)
std::vector< RealType >	getArrayData (int index)
int	getIntAverage (int index)
RealType	getRealAverage (int index)
Vector3d	getVectorAverage (int index)
potVec	getPotVecAverage (int index)
Mat3x3d	getMatrixAverage (int index)
std::vector< RealType >	getArrayAverage (int index)
int	getIntError (int index)
RealType	getRealError (int index)
Vector3d	getVectorError (int index)
potVec	getPotVecError (int index)
Mat3x3d	getMatrixError (int index)
std::vector< RealType >	getArrayError (int index)

Detailed Description

Definition at line 62 of file Stats.hpp.

Member Typedef Documentation

StatsBitSet

using OpenMD::Stats::StatsBitSet = std::bitset<ENDINDEX - BEGININDEX>

Definition at line 123 of file Stats.hpp.

StatsMapType

using OpenMD::Stats::StatsMapType = std::map<std::string, StatsIndex>

Definition at line 124 of file Stats.hpp.

Member Enumeration Documentation

StatsIndex

enum OpenMD::Stats::StatsIndex

Definition at line 64 of file Stats.hpp.

Constructor & Destructor Documentation

Stats()

OpenMD::Stats::Stats

(

SimInfo *

info

)

Definition at line 58 of file Stats.cpp.

~Stats()

OpenMD::Stats::~Stats ( )

virtual

Definition at line 65 of file Stats.cpp.

Member Function Documentation

collectStats()

void OpenMD::Stats::collectStats

(

)

Definition at line 549 of file Stats.cpp.

getArrayAverage()

std::vector< RealType > OpenMD::Stats::getArrayAverage

(

int

index

)

Definition at line 835 of file Stats.cpp.

getArrayData()

std::vector< RealType > OpenMD::Stats::getArrayData

(

int

index

)

Definition at line 790 of file Stats.cpp.

getArrayError()

std::vector< RealType > OpenMD::Stats::getArrayError

(

int

index

)

Definition at line 882 of file Stats.cpp.

getDataType()

std::string OpenMD::Stats::getDataType

(

int

index

)

Definition at line 544 of file Stats.cpp.

getIntAverage()

int OpenMD::Stats::getIntAverage

(

int

index

)

Definition at line 802 of file Stats.cpp.

getIntData()

int OpenMD::Stats::getIntData

(

int

index

)

Definition at line 757 of file Stats.cpp.

getIntError()

int OpenMD::Stats::getIntError

(

int

index

)

Definition at line 847 of file Stats.cpp.

getMatrixAverage()

Mat3x3d OpenMD::Stats::getMatrixAverage

(

int

index

)

Definition at line 828 of file Stats.cpp.

getMatrixData()

Mat3x3d OpenMD::Stats::getMatrixData

(

int

index

)

Definition at line 783 of file Stats.cpp.

getMatrixError()

Mat3x3d OpenMD::Stats::getMatrixError

(

int

index

)

Definition at line 875 of file Stats.cpp.

getPotVecAverage()

potVec OpenMD::Stats::getPotVecAverage

(

int

index

)

Definition at line 821 of file Stats.cpp.

getPotVecData()

potVec OpenMD::Stats::getPotVecData

(

int

index

)

Definition at line 776 of file Stats.cpp.

getPotVecError()

potVec OpenMD::Stats::getPotVecError

(

int

index

)

Definition at line 868 of file Stats.cpp.

getPrecision()

int OpenMD::Stats::getPrecision

(

)

Definition at line 507 of file Stats.cpp.

getRealAverage()

RealType OpenMD::Stats::getRealAverage

(

int

index

)

Definition at line 808 of file Stats.cpp.

getRealData()

RealType OpenMD::Stats::getRealData

(

int

index

)

Definition at line 763 of file Stats.cpp.

getRealError()

RealType OpenMD::Stats::getRealError

(

int

index

)

Definition at line 854 of file Stats.cpp.

getStatsMap()

Stats::StatsMapType OpenMD::Stats::getStatsMap

(

)

Definition at line 895 of file Stats.cpp.

getStatsMask()

Stats::StatsBitSet OpenMD::Stats::getStatsMask

(

)

Definition at line 894 of file Stats.cpp.

getStatsReport()

std::string OpenMD::Stats::getStatsReport

(

)

Definition at line 898 of file Stats.cpp.

getTitle()

std::string OpenMD::Stats::getTitle

(

int

index

)

Definition at line 534 of file Stats.cpp.

getUnits()

std::string OpenMD::Stats::getUnits

(

int

index

)

Definition at line 539 of file Stats.cpp.

getVectorAverage()

Vector3d OpenMD::Stats::getVectorAverage

(

int

index

)

Definition at line 814 of file Stats.cpp.

getVectorData()

Vector3d OpenMD::Stats::getVectorData

(

int

index

)

Definition at line 769 of file Stats.cpp.

getVectorError()

Vector3d OpenMD::Stats::getVectorError

(

int

index

)

Definition at line 861 of file Stats.cpp.

parseStatFileFormat()

void OpenMD::Stats::parseStatFileFormat

(

const std::string &

format

)

Definition at line 513 of file Stats.cpp.

setStatsMask()

void OpenMD::Stats::setStatsMask

(

Stats::StatsBitSet

mask

)

Definition at line 896 of file Stats.cpp.

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

• brains/Stats.hpp
• brains/Stats.cpp