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 59 of file Stats.hpp.

Member Typedef Documentation

StatsBitSet

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

Definition at line 120 of file Stats.hpp.

StatsMapType

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

Definition at line 121 of file Stats.hpp.

Member Enumeration Documentation

StatsIndex

enum OpenMD::Stats::StatsIndex

Definition at line 61 of file Stats.hpp.

Constructor & Destructor Documentation

Stats()

OpenMD::Stats::Stats

(

SimInfo *

info

)

Definition at line 55 of file Stats.cpp.

~Stats()

OpenMD::Stats::~Stats ( )

virtual

Definition at line 62 of file Stats.cpp.

Member Function Documentation

collectStats()

void OpenMD::Stats::collectStats

(

)

Definition at line 546 of file Stats.cpp.

getArrayAverage()

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

(

int

index

)

Definition at line 832 of file Stats.cpp.

getArrayData()

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

(

int

index

)

Definition at line 787 of file Stats.cpp.

getArrayError()

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

(

int

index

)

Definition at line 879 of file Stats.cpp.

getDataType()

std::string OpenMD::Stats::getDataType

(

int

index

)

Definition at line 541 of file Stats.cpp.

getIntAverage()

int OpenMD::Stats::getIntAverage

(

int

index

)

Definition at line 799 of file Stats.cpp.

getIntData()

int OpenMD::Stats::getIntData

(

int

index

)

Definition at line 754 of file Stats.cpp.

getIntError()

int OpenMD::Stats::getIntError

(

int

index

)

Definition at line 844 of file Stats.cpp.

getMatrixAverage()

Mat3x3d OpenMD::Stats::getMatrixAverage

(

int

index

)

Definition at line 825 of file Stats.cpp.

getMatrixData()

Mat3x3d OpenMD::Stats::getMatrixData

(

int

index

)

Definition at line 780 of file Stats.cpp.

getMatrixError()

Mat3x3d OpenMD::Stats::getMatrixError

(

int

index

)

Definition at line 872 of file Stats.cpp.

getPotVecAverage()

potVec OpenMD::Stats::getPotVecAverage

(

int

index

)

Definition at line 818 of file Stats.cpp.

getPotVecData()

potVec OpenMD::Stats::getPotVecData

(

int

index

)

Definition at line 773 of file Stats.cpp.

getPotVecError()

potVec OpenMD::Stats::getPotVecError

(

int

index

)

Definition at line 865 of file Stats.cpp.

getPrecision()

int OpenMD::Stats::getPrecision

(

)

Definition at line 504 of file Stats.cpp.

getRealAverage()

RealType OpenMD::Stats::getRealAverage

(

int

index

)

Definition at line 805 of file Stats.cpp.

getRealData()

RealType OpenMD::Stats::getRealData

(

int

index

)

Definition at line 760 of file Stats.cpp.

getRealError()

RealType OpenMD::Stats::getRealError

(

int

index

)

Definition at line 851 of file Stats.cpp.

getStatsMap()

Stats::StatsMapType OpenMD::Stats::getStatsMap

(

)

Definition at line 892 of file Stats.cpp.

getStatsMask()

Stats::StatsBitSet OpenMD::Stats::getStatsMask

(

)

Definition at line 891 of file Stats.cpp.

getStatsReport()

std::string OpenMD::Stats::getStatsReport

(

)

Definition at line 895 of file Stats.cpp.

getTitle()

std::string OpenMD::Stats::getTitle

(

int

index

)

Definition at line 531 of file Stats.cpp.

getUnits()

std::string OpenMD::Stats::getUnits

(

int

index

)

Definition at line 536 of file Stats.cpp.

getVectorAverage()

Vector3d OpenMD::Stats::getVectorAverage

(

int

index

)

Definition at line 811 of file Stats.cpp.

getVectorData()

Vector3d OpenMD::Stats::getVectorData

(

int

index

)

Definition at line 766 of file Stats.cpp.

getVectorError()

Vector3d OpenMD::Stats::getVectorError

(

int

index

)

Definition at line 858 of file Stats.cpp.

parseStatFileFormat()

void OpenMD::Stats::parseStatFileFormat

(

const std::string &

format

)

Definition at line 510 of file Stats.cpp.

setStatsMask()

void OpenMD::Stats::setStatsMask

(

Stats::StatsBitSet

mask

)

Definition at line 893 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